Automated protein NMR structure determination using wavelet de-noised NOESY spectra.

PubMed

Dancea, Felician; Günther, Ulrich

2005-11-01

A major time-consuming step of protein NMR structure determination is the generation of reliable NOESY cross peak lists which usually requires a significant amount of manual interaction. Here we present a new algorithm for automated peak picking involving wavelet de-noised NOESY spectra in a process where the identification of peaks is coupled to automated structure determination. The core of this method is the generation of incremental peak lists by applying different wavelet de-noising procedures which yield peak lists of a different noise content. In combination with additional filters which probe the consistency of the peak lists, good convergence of the NOESY-based automated structure determination could be achieved. These algorithms were implemented in the context of the ARIA software for automated NOE assignment and structure determination and were validated for a polysulfide-sulfur transferase protein of known structure. The procedures presented here should be commonly applicable for efficient protein NMR structure determination and automated NMR peak picking.

Efficient linear phase contrast in scanning transmission electron microscopy with matched illumination and detector interferometry

DOE PAGES

Ophus, Colin; Ciston, Jim; Pierce, Jordan; ...

2016-02-29

The ability to image light elements in soft matter at atomic resolution enables unprecedented insight into the structure and properties of molecular heterostructures and beam-sensitive nanomaterials. In this study, we introduce a scanning transmission electron microscopy technique combining a pre-specimen phase plate designed to produce a probe with structured phase with a high-speed direct electron detector to generate nearly linear contrast images with high efficiency. We demonstrate this method by using both experiment and simulation to simultaneously image the atomic-scale structure of weakly scattering amorphous carbon and strongly scattering gold nanoparticles. Our method demonstrates strong contrast for both materials, makingmore » it a promising candidate for structural determination of heterogeneous soft/hard matter samples even at low electron doses comparable to traditional phase-contrast transmission electron microscopy. Ultimately, simulated images demonstrate the extension of this technique to the challenging problem of structural determination of biological material at the surface of inorganic crystals.« less

Efficient linear phase contrast in scanning transmission electron microscopy with matched illumination and detector interferometry.

PubMed

Ophus, Colin; Ciston, Jim; Pierce, Jordan; Harvey, Tyler R; Chess, Jordan; McMorran, Benjamin J; Czarnik, Cory; Rose, Harald H; Ercius, Peter

2016-02-29

The ability to image light elements in soft matter at atomic resolution enables unprecedented insight into the structure and properties of molecular heterostructures and beam-sensitive nanomaterials. In this study, we introduce a scanning transmission electron microscopy technique combining a pre-specimen phase plate designed to produce a probe with structured phase with a high-speed direct electron detector to generate nearly linear contrast images with high efficiency. We demonstrate this method by using both experiment and simulation to simultaneously image the atomic-scale structure of weakly scattering amorphous carbon and strongly scattering gold nanoparticles. Our method demonstrates strong contrast for both materials, making it a promising candidate for structural determination of heterogeneous soft/hard matter samples even at low electron doses comparable to traditional phase-contrast transmission electron microscopy. Simulated images demonstrate the extension of this technique to the challenging problem of structural determination of biological material at the surface of inorganic crystals.

Efficient linear phase contrast in scanning transmission electron microscopy with matched illumination and detector interferometry

PubMed Central

Ophus, Colin; Ciston, Jim; Pierce, Jordan; Harvey, Tyler R.; Chess, Jordan; McMorran, Benjamin J.; Czarnik, Cory; Rose, Harald H.; Ercius, Peter

2016-01-01

The ability to image light elements in soft matter at atomic resolution enables unprecedented insight into the structure and properties of molecular heterostructures and beam-sensitive nanomaterials. In this study, we introduce a scanning transmission electron microscopy technique combining a pre-specimen phase plate designed to produce a probe with structured phase with a high-speed direct electron detector to generate nearly linear contrast images with high efficiency. We demonstrate this method by using both experiment and simulation to simultaneously image the atomic-scale structure of weakly scattering amorphous carbon and strongly scattering gold nanoparticles. Our method demonstrates strong contrast for both materials, making it a promising candidate for structural determination of heterogeneous soft/hard matter samples even at low electron doses comparable to traditional phase-contrast transmission electron microscopy. Simulated images demonstrate the extension of this technique to the challenging problem of structural determination of biological material at the surface of inorganic crystals. PMID:26923483

Tick-Borne Encephalitis Virus Structural Proteins Are the Primary Viral Determinants of Non-Viraemic Transmission between Ticks whereas Non-Structural Proteins Affect Cytotoxicity.

PubMed

Khasnatinov, Maxim A; Tuplin, Andrew; Gritsun, Dmitri J; Slovak, Mirko; Kazimirova, Maria; Lickova, Martina; Havlikova, Sabina; Klempa, Boris; Labuda, Milan; Gould, Ernest A; Gritsun, Tamara S

2016-01-01

Over 50 million humans live in areas of potential exposure to tick-borne encephalitis virus (TBEV). The disease exhibits an estimated 16,000 cases recorded annually over 30 European and Asian countries. Conventionally, TBEV transmission to Ixodes spp. ticks occurs whilst feeding on viraemic animals. However, an alternative mechanism of non-viraemic transmission (NVT) between infected and uninfected ticks co-feeding on the same transmission-competent host, has also been demonstrated. Here, using laboratory-bred I. ricinus ticks, we demonstrate low and high efficiency NVT for TBEV strains Vasilchenko (Vs) and Hypr, respectively. These virus strains share high sequence similarity but are classified as two TBEV subtypes. The Vs strain is a Siberian subtype, naturally associated with I. persulcatus ticks whilst the Hypr strain is a European subtype, transmitted by I. ricinus ticks. In mammalian cell culture (porcine kidney cell line PS), Vs and Hypr induce low and high cytopathic effects (cpe), respectively. Using reverse genetics, we engineered a range of viable Vs/Hypr chimaeric strains, with substituted genes. No significant differences in replication rate were detected between wild-type and chimaeric viruses in cell culture. However, the chimaeric strain Vs[Hypr str] (Hypr structural and Vs non-structural genomic regions) demonstrated high efficiency NVT in I. ricinus whereas the counterpart Hypr[Vs str] was not transmitted by NVT, indicating that the virion structural proteins largely determine TBEV NVT transmission efficiency between ticks. In contrast, in cell culture, the extent of cpe was largely determined by the non-structural region of the TBEV genome. Chimaeras with Hypr non-structural genes were more cytotoxic for PS cells when compared with Vs genome-based chimaeras.

Tick-Borne Encephalitis Virus Structural Proteins Are the Primary Viral Determinants of Non-Viraemic Transmission between Ticks whereas Non-Structural Proteins Affect Cytotoxicity

PubMed Central

Khasnatinov, Maxim A.; Tuplin, Andrew; Gritsun, Dmitri J.; Slovak, Mirko; Kazimirova, Maria; Lickova, Martina; Havlikova, Sabina; Klempa, Boris; Gould, Ernest A.

2016-01-01

Over 50 million humans live in areas of potential exposure to tick-borne encephalitis virus (TBEV). The disease exhibits an estimated 16,000 cases recorded annually over 30 European and Asian countries. Conventionally, TBEV transmission to Ixodes spp. ticks occurs whilst feeding on viraemic animals. However, an alternative mechanism of non-viraemic transmission (NVT) between infected and uninfected ticks co-feeding on the same transmission-competent host, has also been demonstrated. Here, using laboratory-bred I. ricinus ticks, we demonstrate low and high efficiency NVT for TBEV strains Vasilchenko (Vs) and Hypr, respectively. These virus strains share high sequence similarity but are classified as two TBEV subtypes. The Vs strain is a Siberian subtype, naturally associated with I. persulcatus ticks whilst the Hypr strain is a European subtype, transmitted by I. ricinus ticks. In mammalian cell culture (porcine kidney cell line PS), Vs and Hypr induce low and high cytopathic effects (cpe), respectively. Using reverse genetics, we engineered a range of viable Vs/Hypr chimaeric strains, with substituted genes. No significant differences in replication rate were detected between wild-type and chimaeric viruses in cell culture. However, the chimaeric strain Vs[Hypr str] (Hypr structural and Vs non-structural genomic regions) demonstrated high efficiency NVT in I. ricinus whereas the counterpart Hypr[Vs str] was not transmitted by NVT, indicating that the virion structural proteins largely determine TBEV NVT transmission efficiency between ticks. In contrast, in cell culture, the extent of cpe was largely determined by the non-structural region of the TBEV genome. Chimaeras with Hypr non-structural genes were more cytotoxic for PS cells when compared with Vs genome-based chimaeras. PMID:27341437

High-Resolution Protein Structure Determination by Serial Femtosecond Crystallography

PubMed Central

Boutet, Sébastien; Lomb, Lukas; Williams, Garth J.; Barends, Thomas R. M.; Aquila, Andrew; Doak, R. Bruce; Weierstall, Uwe; DePonte, Daniel P.; Steinbrener, Jan; Shoeman, Robert L.; Messerschmidt, Marc; Barty, Anton; White, Thomas A.; Kassemeyer, Stephan; Kirian, Richard A.; Seibert, M. Marvin; Montanez, Paul A.; Kenney, Chris; Herbst, Ryan; Hart, Philip; Pines, Jack; Haller, Gunther; Gruner, Sol M.; Philipp, Hugh T.; Tate, Mark W.; Hromalik, Marianne; Koerner, Lucas J.; van Bakel, Niels; Morse, John; Ghonsalves, Wilfred; Arnlund, David; Bogan, Michael J.; Caleman, Carl; Fromme, Raimund; Hampton, Christina Y.; Hunter, Mark S.; Johansson, Linda C.; Katona, Gergely; Kupitz, Christopher; Liang, Mengning; Martin, Andrew V.; Nass, Karol; Redecke, Lars; Stellato, Francesco; Timneanu, Nicusor; Wang, Dingjie; Zatsepin, Nadia A.; Schafer, Donald; Defever, James; Neutze, Richard; Fromme, Petra; Spence, John C. H.; Chapman, Henry N.; Schlichting, Ilme

2013-01-01

Structure determination of proteins and other macromolecules has historically required the growth of high-quality crystals sufficiently large to diffract x-rays efficiently while withstanding radiation damage. We applied serial femtosecond crystallography (SFX) using an x-ray free-electron laser (XFEL) to obtain high-resolution structural information from microcrystals (less than 1 micrometer by 1 micrometer by 3 micrometers) of the well-characterized model protein lysozyme. The agreement with synchrotron data demonstrates the immediate relevance of SFX for analyzing the structure of the large group of difficult-to-crystallize molecules. PMID:22653729

Small-angle neutron scattering reveals the assembly mode and oligomeric architecture of TET, a large, dodecameric aminopeptidase

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

Appolaire, Alexandre; Girard, Eric; Colombo, Matteo

2014-11-01

The present work illustrates that small-angle neutron scattering, deuteration and contrast variation, combined with in vitro particle reconstruction, constitutes a very efficient approach to determine subunit architectures in large, symmetric protein complexes. In the case of the 468 kDa heterododecameric TET peptidase machine, it was demonstrated that the assembly of the 12 subunits is a highly controlled process and represents a way to optimize the catalytic efficiency of the enzyme. The specific self-association of proteins into oligomeric complexes is a common phenomenon in biological systems to optimize and regulate their function. However, de novo structure determination of these important complexesmore » is often very challenging for atomic-resolution techniques. Furthermore, in the case of homo-oligomeric complexes, or complexes with very similar building blocks, the respective positions of subunits and their assembly pathways are difficult to determine using many structural biology techniques. Here, an elegant and powerful approach based on small-angle neutron scattering is applied, in combination with deuterium labelling and contrast variation, to elucidate the oligomeric organization of the quaternary structure and the assembly pathways of 468 kDa, hetero-oligomeric and symmetric Pyrococcus horikoshii TET2–TET3 aminopeptidase complexes. The results reveal that the topology of the PhTET2 and PhTET3 dimeric building blocks within the complexes is not casual but rather suggests that their quaternary arrangement optimizes the catalytic efficiency towards peptide substrates. This approach bears important potential for the determination of quaternary structures and assembly pathways of large oligomeric and symmetric complexes in biological systems.« less

Design and Control of Modular Spine-Like Tensegrity Structures

NASA Technical Reports Server (NTRS)

Mirletz, Brian T.; Park, In-Won; Flemons, Thomas E.; Agogino, Adrian K.; Quinn, Roger D.; SunSpiral, Vytas

2014-01-01

We present a methodology enabled by the NASA Tensegrity Robotics Toolkit (NTRT) for the rapid structural design of tensegrity robots in simulation and an approach for developing control systems using central pattern generators, local impedance controllers, and parameter optimization techniques to determine effective locomotion strategies for the robot. Biomimetic tensegrity structures provide advantageous properties to robotic locomotion and manipulation tasks, such as their adaptability and force distribution properties, flexibility, energy efficiency, and access to extreme terrains. While strides have been made in designing insightful static biotensegrity structures, gaining a clear understanding of how a particular structure can efficiently move has been an open problem. The tools in the NTRT enable the rapid exploration of the dynamics of a given morphology, and the links between structure, controllability, and resulting gait efficiency. To highlight the effectiveness of the NTRT at this exploration of morphology and control, we will provide examples from the designs and locomotion of four different modular spine-like tensegrity robots.

Understanding biorefining efficiency--the case of agrifood waste.

PubMed

Kuisma, Miia; Kahiluoto, Helena; Havukainen, Jouni; Lehtonen, Eeva; Luoranen, Mika; Myllymaa, Tuuli; Grönroos, Juha; Horttanainen, Mika

2013-05-01

The aim of this study was to determine biorefining efficiency according to the choices made in the entire value chain. The importance of the share of biomass volume biorefined or products substituted was investigated. Agrifood-waste-based biorefining represented the case. Anticipatory scenarios were designed for contrasting targets and compared with the current situation in two Finnish regions. Biorefining increases nutrient and energy efficiency in comparison with current use of waste. System boundaries decisively influence the relative efficiency of biorefining designs. For nutrient efficiency, full exploitation of biomass potential and anaerobic digestion increase nutrient efficiency, but the main determinant is efficient substitution for mineral fertilisers. For energy efficiency, combustion and location of biorefining close to heat demand are crucial. Regional differences in agricultural structure, the extent of the food industry and population density have a major impact on biorefining. High degrees of exploitation of feedstock potential and substitution efficiency are the keys. Copyright © 2012 Elsevier Ltd. All rights reserved.

Integrative Structure Determination of Protein Assemblies by Satisfaction of Spatial Restraints

NASA Astrophysics Data System (ADS)

Alber, Frank; Chait, Brian T.; Rout, Michael P.; Sali, Andrej

To understand the cell, we need to determine the structures of macromolecular assemblies, many of which consist of tens to hundreds of components. A great variety of experimental data can be used to characterize the assemblies at several levels of resolution, from atomic structures to component configurations. To maximize completeness, resolution, accuracy, precision and efficiency of the structure determination, a computational approach is needed that can use spatial information from a variety of experimental methods. We propose such an approach, defined by its three main components: a hierarchical representation of the assembly, a scoring function consisting of spatial restraints derived from experimental data, and an optimization method that generates structures consistent with the data. We illustrate the approach by determining the configuration of the 456 proteins in the nuclear pore complex from Baker's yeast.

Novel dextran derivatives with unconventional structure formed in an efficient one-pot reaction.

PubMed

Hotzel, Konrad; Heinze, Thomas

2016-11-03

An efficient one-pot synthesis of new dextran derivatives is described. The functional groups of β-alanine, i.e., the carboxyl- and amine group, are converted independently in one-step by iminium chloride to form products with a single substituent. The dextran N-[(dimethylamino)methylene]-β-alanine ester is formed selectively. The structure of the resulting polymers is unambiguously determined by means of NMR- and FTIR-spectroscopy and elemental analysis. Copyright © 2016 Elsevier Ltd. All rights reserved.

The structural, functional, and nutritional adaptation of college basketball players over a season.

PubMed

Bolonchuk, W W; Lukaski, H C; Siders, W A

1991-06-01

The purpose of this study was to determine the structural, functional and nutritional adaptation of college basketball players over a season. Structure was determined by somatotype and body composition, function was determined by peak work capacity and work efficiency, and nutrition was determined by plasma metals analysis. The tests were performed twice on each of the eight subjects, one preseason (PRS) and one postseason (PST). A small structural adaptation was indicated by a mean decrease (less than 1 kg) in fat free weight and an increase in ectomorphy (less than 0.03). Body weight and skinfolds did not change significantly. Functional adaptation was indicated by a one minute decrease in running time for the work capacity test (p less than 0.002), and an increase (p less than 0.02) in VO2 for the work efficiency test. Nutritional adaptation was indicated by a greater mobilization of plasma Zn after exercise during PST than PRS. Plasma Cu apparently was mobilized during exercise in PST but the change during the season (-10 to -6.6%) was not statistically significant because of the large interindividual variability in response. Structural and functional adaptation to basketball training over a collegiate season is small; however, the change in Zn mobility and the tendency for a concomitant change in Cu mobilization offers a unique finding to help explain the nutritional adaptation to training.

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.

Clustering algorithm for determining community structure in large networks

NASA Astrophysics Data System (ADS)

Pujol, Josep M.; Béjar, Javier; Delgado, Jordi

2006-07-01

We propose an algorithm to find the community structure in complex networks based on the combination of spectral analysis and modularity optimization. The clustering produced by our algorithm is as accurate as the best algorithms on the literature of modularity optimization; however, the main asset of the algorithm is its efficiency. The best match for our algorithm is Newman’s fast algorithm, which is the reference algorithm for clustering in large networks due to its efficiency. When both algorithms are compared, our algorithm outperforms the fast algorithm both in efficiency and accuracy of the clustering, in terms of modularity. Thus, the results suggest that the proposed algorithm is a good choice to analyze the community structure of medium and large networks in the range of tens and hundreds of thousand vertices.

A Single-Lap Joint Adhesive Bonding Optimization Method Using Gradient and Genetic Algorithms

NASA Technical Reports Server (NTRS)

Smeltzer, Stanley S., III; Finckenor, Jeffrey L.

1999-01-01

A natural process for any engineer, scientist, educator, etc. is to seek the most efficient method for accomplishing a given task. In the case of structural design, an area that has a significant impact on the structural efficiency is joint design. Unless the structure is machined from a solid block of material, the individual components which compose the overall structure must be joined together. The method for joining a structure varies depending on the applied loads, material, assembly and disassembly requirements, service life, environment, etc. Using both metallic and fiber reinforced plastic materials limits the user to two methods or a combination of these methods for joining the components into one structure. The first is mechanical fastening and the second is adhesive bonding. Mechanical fastening is by far the most popular joining technique; however, in terms of structural efficiency, adhesive bonding provides a superior joint since the load is distributed uniformly across the joint. The purpose of this paper is to develop a method for optimizing single-lap joint adhesive bonded structures using both gradient and genetic algorithms and comparing the solution process for each method. The goal of the single-lap joint optimization is to find the most efficient structure that meets the imposed requirements while still remaining as lightweight, economical, and reliable as possible. For the single-lap joint, an optimum joint is determined by minimizing the weight of the overall joint based on constraints from adhesive strengths as well as empirically derived rules. The analytical solution of the sin-le-lap joint is determined using the classical Goland-Reissner technique for case 2 type adhesive joints. Joint weight minimization is achieved using a commercially available routine, Design Optimization Tool (DOT), for the gradient solution while an author developed method is used for the genetic algorithm solution. Results illustrate the critical design variables as a function of adhesive properties and convergences of different joints based on the two optimization methods.

A Study of the Efficiency of High-strength, Steel, Cellular-core Sandwich Plates in Compression

NASA Technical Reports Server (NTRS)

Johnson, Aldie E , Jr; Semonian, Joseph W

1956-01-01

Structural efficiency curves are presented for high-strength, stainless-steel, cellular-core sandwich plates of various proportions subjected to compressive end loads for temperatures of 80 F and 600 F. Optimum proportions of sandwich plates for any value of the compressive loading intensity can be determined from the curves. The efficiency of steel sandwich plates of optimum proportions is compared with the efficiency of solid plates of high-strength steel and aluminum and titanium alloys at the two temperatures.

Recent development in the design, testing and impact-damage tolerance of stiffened composite panels

NASA Technical Reports Server (NTRS)

Williams, J. G.; Anderson, M. S.; Rhodes, M. D.; Starnes, J. H., Jr.; Stroud, W. J.

1979-01-01

Structural technology of laminated filamentary-composite stiffened-panel structures under combined inplane and lateral loadings is discussed. Attention is focused on: (1) methods for analyzing the behavior of these structures under load and for determining appropriate structural proportions for weight-efficient configurations; and (2) effects of impact damage and geometric imperfections on structural performance. Recent improvements in buckling analysis involving combined inplane compression and shear loadings and transverse shear deformations are presented. A computer code is described for proportioning or sizing laminate layers and cross-sectional dimensions, and the code is used to develop structural efficiency data for a variety of configurations, loading conditions, and constraint conditions. Experimental data on buckling of panels under inplane compression is presented. Mechanisms of impact damage initiation and propagation are described.

Structure determination of an integral membrane protein at room temperature from crystals in situ

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

Axford, Danny; Foadi, James; Imperial College London, London SW7 2AZ

2015-05-14

The X-ray structure determination of an integral membrane protein using synchrotron diffraction data measured in situ at room temperature is demonstrated. The structure determination of an integral membrane protein using synchrotron X-ray diffraction data collected at room temperature directly in vapour-diffusion crystallization plates (in situ) is demonstrated. Exposing the crystals in situ eliminates manual sample handling and, since it is performed at room temperature, removes the complication of cryoprotection and potential structural anomalies induced by sample cryocooling. Essential to the method is the ability to limit radiation damage by recording a small amount of data per sample from many samplesmore » and subsequently assembling the resulting data sets using specialized software. The validity of this procedure is established by the structure determination of Haemophilus influenza TehA at 2.3 Å resolution. The method presented offers an effective protocol for the fast and efficient determination of membrane-protein structures at room temperature using third-generation synchrotron beamlines.« less

Simulation of the β-voltaic effect in silicon pin structures irradiated with electrons from a nickel-63 β source

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

Nagornov, Yu. S., E-mail: Nagornov.Yuri@gmail.com; Murashev, V. N.

2016-01-15

The prospects of β voltaics as electric-power sources for semiconductor circuits are considered. Experimental studies show that charging of the surface and a decrease in the electrovoltaic power are important. Simulation of the β-voltaic effect induced by electrons from a nickel-63 source on silicon pin structures is performed; it is shown that the coefficient of the collection of generated charge carriers can be as high as 13%. The dose dependences of the performance efficiency of silicon β-voltaic structures are determined for the case of irradiation with α particles and γ-ray photons; it is shown that 1.3 × 10{sup 14} andmore » 10{sup 20} cm{sup –2}, respectively, are the threshold doses, above which a rapid decrease in efficiency occurs. The optimal parameters of microchannel structures in β-voltaic electronics, in which the width of the channels and the distance between them correspond to 3 and 10 μm, are determined.« less

Structure-efficiency relationships of cyclodextrin scavengers in the hydrolytic degradation of organophosphorus compounds.

PubMed

Letort, Sophie; Bosco, Michaël; Cornelio, Benedetta; Brégier, Frédérique; Daulon, Sébastien; Gouhier, Géraldine; Estour, François

2017-01-01

New derivatives of cyclodextrins were prepared in order to determine the relative importance of the structural key elements involved in the degradation of organophosphorus nerve agents. To avoid a competitive inclusion between the organophosphorus substrate and the iodosobenzoate group, responsible for its degradation, the latter group had to be covalently bound to the cyclodextrin scaffold. Although the presence of the α nucleophile iodosobenzoate was a determinant in the hydrolysis process, an imidazole group was added to get a synergistic effect towards the degradation of the agents. The degradation efficiency was found to be dependent on the relative position of the heterocycle towards the reactive group as well as on the nature of the organophosphorus derivative.

Substructure coupling in the frequency domain

NASA Technical Reports Server (NTRS)

1985-01-01

Frequency domain analysis was found to be a suitable method for determining the transient response of systems subjected to a wide variety of loads. However, since a large number of calculations are performed within the discrete frequency loop, the method loses it computational efficiency if the loads must be represented by a large number of discrete frequencies. It was also discovered that substructure coupling in the frequency domain work particularly well for analyzing structural system with a small number of interface and loaded degrees of freedom. It was discovered that substructure coupling in the frequency domain can lead to an efficient method of obtaining natural frequencies of undamped structures. It was also found that the damped natural frequencies of a system may be determined using frequency domain techniques.

SDSL-ESR-based protein structure characterization.

PubMed

Strancar, Janez; Kavalenka, Aleh; Urbancic, Iztok; Ljubetic, Ajasja; Hemminga, Marcus A

2010-03-01

As proteins are key molecules in living cells, knowledge about their structure can provide important insights and applications in science, biotechnology, and medicine. However, many protein structures are still a big challenge for existing high-resolution structure-determination methods, as can be seen in the number of protein structures published in the Protein Data Bank. This is especially the case for less-ordered, more hydrophobic and more flexible protein systems. The lack of efficient methods for structure determination calls for urgent development of a new class of biophysical techniques. This work attempts to address this problem with a novel combination of site-directed spin labelling electron spin resonance spectroscopy (SDSL-ESR) and protein structure modelling, which is coupled by restriction of the conformational spaces of the amino acid side chains. Comparison of the application to four different protein systems enables us to generalize the new method and to establish a general procedure for determination of protein structure.

General synthesis and definitive structural identification of MN 4C 4 single-atom catalysts with tunable electrocatalytic activities

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

Fei, Huilong; Dong, Juncai; Feng, Yexin

Single-atom catalysts (SACs) have recently attracted broad research interest as they combine the merits of both homogeneous and heterogeneous catalysts. Rational design and synthesis of SACs are of immense significance but have so far been plagued by the lack of a definitive correlation between structure and catalytic properties. Here, we report a general approach to a series of monodispersed atomic transition metals (for example, Fe, Co, Ni) embedded in nitrogen-doped graphene with a common MNsub>4C 4 moiety, identified by systematic X-ray absorption fine structure analyses and direct transmission electron microscopy imaging. The unambiguous structure determination allows density functional theoretical predictionmore » of MNsub>4C 4 moieties as efficient oxygen evolution catalysts with activities following the trend Ni > Co > Fe, which is confirmed by electrochemical measurements. Determination of atomistic structure and its correlation with catalytic properties represents a critical step towards the rational design and synthesis of precious or nonprecious SACs with exceptional atom utilization efficiency and catalytic activities.« less

General synthesis and definitive structural identification of MN 4C 4 single-atom catalysts with tunable electrocatalytic activities

DOE PAGES

Fei, Huilong; Dong, Juncai; Feng, Yexin; ...

2018-01-08

Single-atom catalysts (SACs) have recently attracted broad research interest as they combine the merits of both homogeneous and heterogeneous catalysts. Rational design and synthesis of SACs are of immense significance but have so far been plagued by the lack of a definitive correlation between structure and catalytic properties. Here, we report a general approach to a series of monodispersed atomic transition metals (for example, Fe, Co, Ni) embedded in nitrogen-doped graphene with a common MNsub>4C 4 moiety, identified by systematic X-ray absorption fine structure analyses and direct transmission electron microscopy imaging. The unambiguous structure determination allows density functional theoretical predictionmore » of MNsub>4C 4 moieties as efficient oxygen evolution catalysts with activities following the trend Ni > Co > Fe, which is confirmed by electrochemical measurements. Determination of atomistic structure and its correlation with catalytic properties represents a critical step towards the rational design and synthesis of precious or nonprecious SACs with exceptional atom utilization efficiency and catalytic activities.« less

Using local chromatin structure to improve CRISPR/Cas9 efficiency in zebrafish.

PubMed

Chen, Yunru; Zeng, Shiyang; Hu, Ruikun; Wang, Xiangxiu; Huang, Weilai; Liu, Jiangfang; Wang, Luying; Liu, Guifen; Cao, Ying; Zhang, Yong

2017-01-01

Although the CRISPR/Cas9 has been successfully applied in zebrafish, considerable variations in efficiency have been observed for different gRNAs. The workload and cost of zebrafish mutant screening is largely dependent on the mutation rate of injected embryos; therefore, selecting more effective gRNAs is especially important for zebrafish mutant construction. Besides the sequence features, local chromatin structures may have effects on CRISPR/Cas9 efficiency, which remain largely unexplored. In the only related study in zebrafish, nucleosome organization was not found to have an effect on CRISPR/Cas9 efficiency, which is inconsistent with recent studies in vitro and in mammalian cell lines. To understand the effects of local chromatin structure on CRISPR/Cas9 efficiency in zebrafish, we first determined that CRISPR/Cas9 introduced genome editing mainly before the dome stage. Based on this observation, we reanalyzed our published nucleosome organization profiles and generated chromatin accessibility profiles in the 256-cell and dome stages using ATAC-seq technology. Our study demonstrated that chromatin accessibility showed positive correlation with CRISPR/Cas9 efficiency, but we did not observe a clear correlation between nucleosome organization and CRISPR/Cas9 efficiency. We constructed an online database for zebrafish gRNA selection based on local chromatin structure features that could prove beneficial to zebrafish homozygous mutant construction via CRISPR/Cas9.

Evaluation of stereo-array isotope labeling (SAIL) patterns for automated structural analysis of proteins with CYANA.

PubMed

Ikeya, Teppei; Terauchi, Tsutomu; Güntert, Peter; Kainosho, Masatsune

2006-07-01

Recently we have developed the stereo-array isotope labeling (SAIL) technique to overcome the conventional molecular size limitation in NMR protein structure determination by employing complete stereo- and regiospecific patterns of stable isotopes. SAIL sharpens signals and simplifies spectra without the loss of requisite structural information, thus making large classes of proteins newly accessible to detailed solution structure determination. The automated structure calculation program CYANA can efficiently analyze SAIL-NOESY spectra and calculate structures without manual analysis. Nevertheless, the original SAIL method might not be capable of determining the structures of proteins larger than 50 kDa or membrane proteins, for which the spectra are characterized by many broadened and overlapped peaks. Here we have carried out simulations of new SAIL patterns optimized for minimal relaxation and overlap, to evaluate the combined use of SAIL and CYANA for solving the structures of larger proteins and membrane proteins. The modified approach reduces the number of peaks to nearly half of that observed with uniform labeling, while still yielding well-defined structures and is expected to enable NMR structure determinations of these challenging systems.

Structural connectivity asymmetry in the neonatal brain.

PubMed

Ratnarajah, Nagulan; Rifkin-Graboi, Anne; Fortier, Marielle V; Chong, Yap Seng; Kwek, Kenneth; Saw, Seang-Mei; Godfrey, Keith M; Gluckman, Peter D; Meaney, Michael J; Qiu, Anqi

2013-07-15

Asymmetry of the neonatal brain is not yet understood at the level of structural connectivity. We utilized DTI deterministic tractography and structural network analysis based on graph theory to determine the pattern of structural connectivity asymmetry in 124 normal neonates. We tracted white matter axonal pathways characterizing interregional connections among brain regions and inferred asymmetry in left and right anatomical network properties. Our findings revealed that in neonates, small-world characteristics were exhibited, but did not differ between the two hemispheres, suggesting that neighboring brain regions connect tightly with each other, and that one region is only a few paths away from any other region within each hemisphere. Moreover, the neonatal brain showed greater structural efficiency in the left hemisphere than that in the right. In neonates, brain regions involved in motor, language, and memory functions play crucial roles in efficient communication in the left hemisphere, while brain regions involved in emotional processes play crucial roles in efficient communication in the right hemisphere. These findings suggest that even at birth, the topology of each cerebral hemisphere is organized in an efficient and compact manner that maps onto asymmetric functional specializations seen in adults, implying lateralized brain functions in infancy. Copyright © 2013 Elsevier Inc. All rights reserved.

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

Pallan, Pradeep S.; Marshall, William S.; Harp, Joel

To understand the role of structural elements of RNA pseudoknots in controlling the extent of -1-type ribosomal frameshifting, we determined the crystal structure of a high-efficiency frameshifting mutant of the pseudoknot from potato leaf roll virus (PLRV). Correlations of the structure with available in vitro frameshifting data for PLRV pseudoknot mutants implicate sequence and length of a stem-loop linker as modulators of frameshifting efficiency. Although the sequences and overall structures of the RNA pseudoknots from PLRV and beet western yellow virus (BWYV) are similar, nucleotide deletions in the linker and adjacent minor groove loop abolish frameshifting only with the latter.more » Conversely, mutant PLRV pseudoknots with up to four nucleotides deleted in this region exhibit nearly wild-type frameshifting efficiencies. The crystal structure helps rationalize the different tolerances for deletions in the PLRV and BWYV RNAs, and we have used it to build a three-dimensional model of the PRLV pseudoknot with a four-nucleotide deletion. The resulting structure defines a minimal RNA pseudoknot motif composed of 22 nucleotides capable of stimulating -1-type ribosomal frameshifts.« less

An acoustic on-chip goniometer for room temperature macromolecular crystallography.

PubMed

Burton, C G; Axford, D; Edwards, A M J; Gildea, R J; Morris, R H; Newton, M I; Orville, A M; Prince, M; Topham, P D; Docker, P T

2017-12-05

This paper describes the design, development and successful use of an on-chip goniometer for room-temperature macromolecular crystallography via acoustically induced rotations. We present for the first time a low cost, rate-tunable, acoustic actuator for gradual in-fluid sample reorientation about varying axes and its utilisation for protein structure determination on a synchrotron beamline. The device enables the efficient collection of diffraction data via a rotation method from a sample within a surface confined droplet. This method facilitates efficient macromolecular structural data acquisition in fluid environments for dynamical studies.

Experimental determination of gamma-ray discrimination in pillar-structured thermal neutron detectors under high gamma-ray flux

DOE PAGES

Shao, Qinghui; Conway, Adam M.; Voss, Lars F.; ...

2015-08-04

Silicon pillar structures filled with a neutron converter material ( 10B) are designed to have high thermal neutron detection efficiency with specific dimensions of 50 μm pillar height, 2 μm pillar diameter and 2 μm spacing between adjacent pillars. In this paper, we have demonstrated such a detector has a high neutron-to-gamma discrimination of 10 6 with a high thermal neutron detection efficiency of 39% when exposed to a high gamma-ray field of 10 9 photons/cm 2s.

Determining the optimal model for role-substitution in NHS dental services in the United Kingdom.

PubMed

Brocklehurst, Paul; Birch, Stephen; McDonald, Ruth; Tickle, Martin

2013-09-24

Role-substitution describes a model of dental care where Dental Care Professionals (DCPs) provide some of the clinical activity previously undertaken by General Dental Practitioners. This has the potential to increase technical efficiency, the capacity to care and reduce costs. Technical efficiency is defined as the production of the maximum amount of output from a given amount of input so that the service operates at the production frontier i.e. optimal level of productivity. Academic research into technical efficiency is becoming increasingly utilised in health care, although no studies have investigated the efficiency of NHS dentistry or role-substitution in high-street dental practices. The aim of this study is to examine the barriers and enablers that exist for role-substitution in general dental practices in the NHS and to determine the most technically efficient model for role-substitution. A screening questionnaire will be sent to DCPs to determine the type and location of role-substitutive models employed in NHS dental practices in the United Kingdom (UK). Semi-structured interviews will then be conducted with practice owners, DCPs and patients at selected sites identified by the questionnaire. Detail will be recorded about the organisational structure of the dental team, the number of NHS hours worked and the clinical activity undertaken. The interviews will continue until saturation and will record the views and attitudes of the members of the dental team. Final numbers of interviews will be determined by saturation.The second work-stream will examine the technical efficiency of the selected practices using Data Envelopment Analysis and Stochastic Frontier Modeling. The former is a non-parametric technique and is considered to be a highly flexible approach for applied health applications. The latter is parametric and is based on frontier regression models that estimate a conventional cost function. Maximising health for a given level and mix of resources is an ethical imperative for health service planners. This study will determine the technical efficiency of role-substitution and so address one of the key recommendations of the Independent Review of NHS dentistry in England.

Determining the optimal model for role-substitution in NHS dental services in the United Kingdom

PubMed Central

2013-01-01

Background Role-substitution describes a model of dental care where Dental Care Professionals (DCPs) provide some of the clinical activity previously undertaken by General Dental Practitioners. This has the potential to increase technical efficiency, the capacity to care and reduce costs. Technical efficiency is defined as the production of the maximum amount of output from a given amount of input so that the service operates at the production frontier i.e. optimal level of productivity. Academic research into technical efficiency is becoming increasingly utilised in health care, although no studies have investigated the efficiency of NHS dentistry or role-substitution in high-street dental practices. The aim of this study is to examine the barriers and enablers that exist for role-substitution in general dental practices in the NHS and to determine the most technically efficient model for role-substitution. Methods/design A screening questionnaire will be sent to DCPs to determine the type and location of role-substitutive models employed in NHS dental practices in the United Kingdom (UK). Semi-structured interviews will then be conducted with practice owners, DCPs and patients at selected sites identified by the questionnaire. Detail will be recorded about the organisational structure of the dental team, the number of NHS hours worked and the clinical activity undertaken. The interviews will continue until saturation and will record the views and attitudes of the members of the dental team. Final numbers of interviews will be determined by saturation. The second work-stream will examine the technical efficiency of the selected practices using Data Envelopment Analysis and Stochastic Frontier Modeling. The former is a non-parametric technique and is considered to be a highly flexible approach for applied health applications. The latter is parametric and is based on frontier regression models that estimate a conventional cost function. Discussion Maximising health for a given level and mix of resources is an ethical imperative for health service planners. This study will determine the technical efficiency of role-substitution and so address one of the key recommendations of the Independent Review of NHS dentistry in England. PMID:24063247

Light trapping structures in wing scales of butterfly Trogonoptera brookiana.

PubMed

Han, Zhiwu; Niu, Shichao; Shang, Chunhui; Liu, Zhenning; Ren, Luquan

2012-04-28

The fine optical structures in wing scales of Trogonoptera brookiana, a tropical butterfly exhibiting efficient light trapping effect, were carefully examined and the reflectivity was measured using reflectance spectrometry. The optimized 3D configuration of the coupling structure was determined using SEM and TEM data, and the light trapping mechanism of butterfly scales was studied. It is found that the front and back sides of butterfly wings possess different light trapping structures, but both can significantly increase the optical path and thus result in almost total absorption of all incident light. An optical model was created to check the properties of this light trapping structure. The simulated reflectance spectra are in concordance with the experimental ones. The results reliably confirm that these structures induce efficient light trapping effect. This functional "biomimetic structure" would have a potential value in wide engineering and optical applications. This journal is © The Royal Society of Chemistry 2012

Transfer Learning to Accelerate Interface Structure Searches

NASA Astrophysics Data System (ADS)

Oda, Hiromi; Kiyohara, Shin; Tsuda, Koji; Mizoguchi, Teruyasu

2017-12-01

Interfaces have atomic structures that are significantly different from those in the bulk, and play crucial roles in material properties. The central structures at the interfaces that provide properties have been extensively investigated. However, determination of even one interface structure requires searching for the stable configuration among many thousands of candidates. Here, a powerful combination of machine learning techniques based on kriging and transfer learning (TL) is proposed as a method for unveiling the interface structures. Using the kriging+TL method, thirty-three grain boundaries were systematically determined from 1,650,660 candidates in only 462 calculations, representing an increase in efficiency over conventional all-candidate calculation methods, by a factor of approximately 3,600.

Terahertz Quantum Cascade Structures Using Step Wells And Longitudinal Optical-Phonon Scattering

DTIC Science & Technology

2009-06-01

emit many photons, which allows for differential quantum efficiencies greater than unity and hence higher power output. QCLs have been successfully...maintained. The step in the well allows for high injection efficiency due to the spatial separation of the wavefunctions. A step quantum well, in which at...III.D.34), the photon density is determined to be ( )thiphotonphoton IILeAn − Γ = ητ (III.D.35) where the internal quantum efficiency

CERES: An ab initio code dedicated to the calculation of the electronic structure and magnetic properties of lanthanide complexes.

PubMed

Calvello, Simone; Piccardo, Matteo; Rao, Shashank Vittal; Soncini, Alessandro

2018-03-05

We have developed and implemented a new ab initio code, Ceres (Computational Emulator of Rare Earth Systems), completely written in C++11, which is dedicated to the efficient calculation of the electronic structure and magnetic properties of the crystal field states arising from the splitting of the ground state spin-orbit multiplet in lanthanide complexes. The new code gains efficiency via an optimized implementation of a direct configurational averaged Hartree-Fock (CAHF) algorithm for the determination of 4f quasi-atomic active orbitals common to all multi-electron spin manifolds contributing to the ground spin-orbit multiplet of the lanthanide ion. The new CAHF implementation is based on quasi-Newton convergence acceleration techniques coupled to an efficient library for the direct evaluation of molecular integrals, and problem-specific density matrix guess strategies. After describing the main features of the new code, we compare its efficiency with the current state-of-the-art ab initio strategy to determine crystal field levels and properties, and show that our methodology, as implemented in Ceres, represents a more time-efficient computational strategy for the evaluation of the magnetic properties of lanthanide complexes, also allowing a full representation of non-perturbative spin-orbit coupling effects. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

RNAmutants: a web server to explore the mutational landscape of RNA secondary structures

PubMed Central

Waldispühl, Jerome; Devadas, Srinivas; Berger, Bonnie; Clote, Peter

2009-01-01

The history and mechanism of molecular evolution in DNA have been greatly elucidated by contributions from genetics, probability theory and bioinformatics—indeed, mathematical developments such as Kimura's neutral theory, Kingman's coalescent theory and efficient software such as BLAST, ClustalW, Phylip, etc., provide the foundation for modern population genetics. In contrast to DNA, the function of most noncoding RNA depends on tertiary structure, experimentally known to be largely determined by secondary structure, for which dynamic programming can efficiently compute the minimum free energy secondary structure. For this reason, understanding the effect of pointwise mutations in RNA secondary structure could reveal fundamental properties of structural RNA molecules and improve our understanding of molecular evolution of RNA. The web server RNAmutants provides several efficient tools to compute the ensemble of low-energy secondary structures for all k-mutants of a given RNA sequence, where k is bounded by a user-specified upper bound. As we have previously shown, these tools can be used to predict putative deleterious mutations and to analyze regulatory sequences from the hepatitis C and human immunodeficiency genomes. Web server is available at http://bioinformatics.bc.edu/clotelab/RNAmutants/, and downloadable binaries at http://rnamutants.csail.mit.edu/. PMID:19531740

Double-flow focused liquid injector for efficient serial femtosecond crystallography

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

Oberthuer, Dominik; Knoška, Juraj; Wiedorn, Max O.

Serial femtosecond crystallography requires reliable and efficient delivery of fresh crystals across the beam of an X-ray free-electron laser over the course of an experiment. We introduce a double-flow focusing nozzle to meet this challenge, with significantly reduced sample consumption, while improving jet stability over previous generations of nozzles. We demonstrate its use to determine the first room-temperature structure of RNA polymerase II at high resolution, revealing new structural details. Furthermore, the double flow-focusing nozzles were successfully tested with three other protein samples and the first room temperature structure of an extradiol ring-cleaving dioxygenase was solved by utilizing the improvedmore » operation and characteristics of these devices.« less

Double-flow focused liquid injector for efficient serial femtosecond crystallography

PubMed Central

Oberthuer, Dominik; Knoška, Juraj; Wiedorn, Max O.; Beyerlein, Kenneth R.; Bushnell, David A.; Kovaleva, Elena G.; Heymann, Michael; Gumprecht, Lars; Kirian, Richard A.; Barty, Anton; Mariani, Valerio; Tolstikova, Aleksandra; Adriano, Luigi; Awel, Salah; Barthelmess, Miriam; Dörner, Katerina; Xavier, P. Lourdu; Yefanov, Oleksandr; James, Daniel R.; Nelson, Garrett; Wang, Dingjie; Calvey, George; Chen, Yujie; Schmidt, Andrea; Szczepek, Michael; Frielingsdorf, Stefan; Lenz, Oliver; Snell, Edward; Robinson, Philip J.; Šarler, Božidar; Belšak, Grega; Maček, Marjan; Wilde, Fabian; Aquila, Andrew; Boutet, Sébastien; Liang, Mengning; Hunter, Mark S.; Scheerer, Patrick; Lipscomb, John D.; Weierstall, Uwe; Kornberg, Roger D.; Spence, John C. H.; Pollack, Lois; Chapman, Henry N.; Bajt, Saša

2017-01-01

Serial femtosecond crystallography requires reliable and efficient delivery of fresh crystals across the beam of an X-ray free-electron laser over the course of an experiment. We introduce a double-flow focusing nozzle to meet this challenge, with significantly reduced sample consumption, while improving jet stability over previous generations of nozzles. We demonstrate its use to determine the first room-temperature structure of RNA polymerase II at high resolution, revealing new structural details. Moreover, the double flow-focusing nozzles were successfully tested with three other protein samples and the first room temperature structure of an extradiol ring-cleaving dioxygenase was solved by utilizing the improved operation and characteristics of these devices. PMID:28300169

Double-flow focused liquid injector for efficient serial femtosecond crystallography

DOE PAGES

Oberthuer, Dominik; Knoška, Juraj; Wiedorn, Max O.; ...

2017-03-16

Serial femtosecond crystallography requires reliable and efficient delivery of fresh crystals across the beam of an X-ray free-electron laser over the course of an experiment. We introduce a double-flow focusing nozzle to meet this challenge, with significantly reduced sample consumption, while improving jet stability over previous generations of nozzles. We demonstrate its use to determine the first room-temperature structure of RNA polymerase II at high resolution, revealing new structural details. Furthermore, the double flow-focusing nozzles were successfully tested with three other protein samples and the first room temperature structure of an extradiol ring-cleaving dioxygenase was solved by utilizing the improvedmore » operation and characteristics of these devices.« less

Efficiency of thermoelectric conversion in ferroelectric film capacitive structures

NASA Astrophysics Data System (ADS)

Volpyas, V. A.; Kozyrev, A. B.; Soldatenkov, O. I.; Tepina, E. R.

2012-06-01

Thermal heating/cooling conditions for metal-insulator-metal structures based on barium strontium titanate ferroelectric films are studied by numerical methods with the aim of their application in capacitive thermoelectric converters. A correlation between the thermal and capacitive properties of thin-film ferroelectric capacitors is considered. The time of the temperature response and the rate of variation of the capacitive properties of the metal-insulator-metal structures are determined by analyzing the dynamics of thermal processes. Thermophysical calculations are carried out that take into consideration the real electrical properties of barium strontium titanate ferroelectric films and allow estimation of thermal modulation parameters and the efficiency of capacitive thermoelectric converters on their basis.

Biochemical and Structures Studies of tRNA Modificaton and Repair Enzymes

ERIC Educational Resources Information Center

Zhou, Chun

2009-01-01

RNA hypermodifications near the anticodon of tRNA are fundamental for the efficiency and fidelity of protein synthesis. Dimethylallyltransferase (DMATase) catalyzes transfer of a dimethylallyl moiety from dimethylallyl pyrophosphate to N6 of A37 in certain tRNAs. We first determined the crystal structures of "Pseudomonas aeruginosa" DMATase.…

The Scottish Structural Proteomics Facility: targets, methods and outputs.

PubMed

Oke, Muse; Carter, Lester G; Johnson, Kenneth A; Liu, Huanting; McMahon, Stephen A; Yan, Xuan; Kerou, Melina; Weikart, Nadine D; Kadi, Nadia; Sheikh, Md Arif; Schmelz, Stefan; Dorward, Mark; Zawadzki, Michal; Cozens, Christopher; Falconer, Helen; Powers, Helen; Overton, Ian M; van Niekerk, C A Johannes; Peng, Xu; Patel, Prakash; Garrett, Roger A; Prangishvili, David; Botting, Catherine H; Coote, Peter J; Dryden, David T F; Barton, Geoffrey J; Schwarz-Linek, Ulrich; Challis, Gregory L; Taylor, Garry L; White, Malcolm F; Naismith, James H

2010-06-01

The Scottish Structural Proteomics Facility was funded to develop a laboratory scale approach to high throughput structure determination. The effort was successful in that over 40 structures were determined. These structures and the methods harnessed to obtain them are reported here. This report reflects on the value of automation but also on the continued requirement for a high degree of scientific and technical expertise. The efficiency of the process poses challenges to the current paradigm of structural analysis and publication. In the 5 year period we published ten peer-reviewed papers reporting structural data arising from the pipeline. Nevertheless, the number of structures solved exceeded our ability to analyse and publish each new finding. By reporting the experimental details and depositing the structures we hope to maximize the impact of the project by allowing others to follow up the relevant biology.

Effects of species-specific leaf characteristics and reduced water availability on fine particle capture efficiency of trees.

PubMed

Räsänen, Janne V; Holopainen, Toini; Joutsensaari, Jorma; Ndam, Collins; Pasanen, Pertti; Rinnan, Åsmund; Kivimäenpää, Minna

2013-12-01

Trees can improve air quality by capturing particles in their foliage. We determined the particle capture efficiencies of coniferous Pinus sylvestris and three broadleaved species: Betula pendula, Betula pubescens and Tilia vulgaris in a wind tunnel using NaCl particles. The importance of leaf surface structure, physiology and moderate soil drought on the particle capture efficiencies of the trees were determined. The results confirm earlier findings of more efficient particle capture by conifers compared to broadleaved plants. The particle capture efficiency of P. sylvestris (0.21%) was significantly higher than those of B. pubescens, T. vulgaris and B. pendula (0.083%, 0.047%, 0.043%, respectively). The small leaf size of P. sylvestris was the major characteristic that increased particle capture. Among the broadleaved species, low leaf wettability, low stomatal density and leaf hairiness increased particle capture. Moderate soil drought tended to increase particle capture efficiency of P. sylvestris. Copyright © 2013 Elsevier Ltd. All rights reserved.

Damage Characterization Method for Structural Health Management Using Reduced Number of Sensor Inputs

NASA Technical Reports Server (NTRS)

Krishnamurthy, T.; Hochhalter, Jacob D.; Gallegos, Adam M.

2012-01-01

The development of validated multidisciplinary Integrated Vehicle Health Management (IVHM) tools, technologies, and techniques to enable detection, diagnosis, prognosis, and mitigation in the presence of adverse conditions during flight will provide effective solutions to deal with safety related challenges facing next generation aircraft. The adverse conditions include loss of control caused by environmental factors, actuator and sensor faults or failures, and damage conditions. A major concern in these structures is the growth of undetected damage (cracks) due to fatigue and low velocity foreign impacts that can reach a critical size during flight, resulting in loss of control of the aircraft. Hence, development of efficient methodologies to determine the presence, location, and severity of damage in critical structural components is highly important in developing efficient structural health management systems.

Damage Characterization Using the Extended Finite Element Method for Structural Health Management

NASA Technical Reports Server (NTRS)

Krishnamurthy, Thiagarajan; Gallegos, Adam M.

2011-01-01

The development of validated multidisciplinary Integrated Vehicle Health Management (IVHM) tools, technologies, and techniques to enable detection, diagnosis, prognosis, and mitigation in the presence of adverse conditions during flight will provide effective solutions to deal with safety related challenges facing next generation aircraft. The adverse conditions include loss of control caused by environmental factors, actuator and sensor faults or failures, and damage conditions. A major concern in these structures is the growth of undetected damage/cracks due to fatigue and low velocity foreign impact that can reach a critical size during flight, resulting in loss of control of the aircraft. Hence, development of efficient methodologies to determine the presence, location, and severity of damage/cracks in critical structural components is highly important in developing efficient structural health management systems.

Output limitations to single stage and cascaded 2-2.5 mum light emitting diodes

NASA Astrophysics Data System (ADS)

Hudson, Andrew Ian

Since the advent of precise semiconductor engineering techniques in the 1960s, considerable effort has been devoted both in academia and private industry to the fabrication and testing of complex structures. In addition to other techniques, molecular beam epitaxy (MBE) has made it possible to create devices with single mono-layer accuracy. This facilitates the design of precise band structures and the selection of specific spectroscopic properties for light source materials. The applications of such engineered structures have made solid state devices common commercial quantities. These applications include solid state lasers, light emitting diodes and light sensors. Band gap engineering has been used to design emitters for many wavelength bands, including the short wavelength (SWIR) infrared region which ranges from 1.5 to 2.5mum. Practical devices include sensors operating in the 2-2.5mum range. When designing such a device, necessary concerns include the required bias voltage, operating current, input impedance and especially for emitters, the wall-plug efficiency. Three types of engineered structures are considered in this thesis. These include GaInAsSb quaternary alloy bulk active regions, GaInAsSb multiple quantum well devices (MQW) and GaInAsSb cascaded light emitting diodes. The three structures are evaluated according to specific standards applied to emitters of infrared light. The spectral profiles are obtained with photo or electro-luminescence, for the purpose of locating the peak emission wavelength. The peak wavelength for these specimens is in the 2.2-2.5mum window. The emission efficiency is determined by employing three empirical techniques: current/voltage (IV), radiance/current (LI), and carrier lifetime measurements. The first verifies that the structure has the correct electrical properties, by measuring among other parameters the activation voltage. The second is used to determine the energy efficiency of the device, including the wall-plug and quantum efficiencies. The last provides estimates of the relative magnitude of the Shockley Read Hall, radiative and Auger coefficients. These constants illustrate the overall radiative efficiency of the material, by noting comparisons between radiative and non-radiative recombination rates.

Determinants of expenditure variation in health care and care of the elderly among Finnish municipalities.

PubMed

Häkkinen, U; Luoma, K

1995-01-01

In Finland, municipal health care expenditure varies from FIM 3 800 per capita to FIM 7 800 per capita. The objective of this study was to estimate the impact of different economic, structural and demographic factors on the per capita costs of health services and care of the elderly. Using regression analysis we attempted to explain observed differences in expenditure by determining separately the effects of allocative and productive inefficiency and the effects of factors influencing the demand for services. We found income level of local population, generosity of central government matching grant, allocative efficiency (the mix of care between institutional and non-institutional care), productive efficiency of service providers, and factors associated with the need of services (age structure, morbidity) to be the most important determinants of health care expenditure. Our results reveal that municipalities have the means at their disposal (by shifting resources to outpatient care and increasing productivity) to significantly reduce expenditure on health services and care of the elderly.

Real-space processing of helical filaments in SPARX

PubMed Central

Behrmann, Elmar; Tao, Guozhi; Stokes, David L.; Egelman, Edward H.; Raunser, Stefan; Penczek, Pawel A.

2012-01-01

We present a major revision of the iterative helical real-space refinement (IHRSR) procedure and its implementation in the SPARX single particle image processing environment. We built on over a decade of experience with IHRSR helical structure determination and we took advantage of the flexible SPARX infrastructure to arrive at an implementation that offers ease of use, flexibility in designing helical structure determination strategy, and high computational efficiency. We introduced the 3D projection matching code which now is able to work with non-cubic volumes, the geometry better suited for long helical filaments, we enhanced procedures for establishing helical symmetry parameters, and we parallelized the code using distributed memory paradigm. Additional feature includes a graphical user interface that facilitates entering and editing of parameters controlling the structure determination strategy of the program. In addition, we present a novel approach to detect and evaluate structural heterogeneity due to conformer mixtures that takes advantage of helical structure redundancy. PMID:22248449

Abstract shapes of RNA.

PubMed

Giegerich, Robert; Voss, Björn; Rehmsmeier, Marc

2004-01-01

The function of a non-protein-coding RNA is often determined by its structure. Since experimental determination of RNA structure is time-consuming and expensive, its computational prediction is of great interest, and efficient solutions based on thermodynamic parameters are known. Frequently, however, the predicted minimum free energy structures are not the native ones, leading to the necessity of generating suboptimal solutions. While this can be accomplished by a number of programs, the user is often confronted with large outputs of similar structures, although he or she is interested in structures with more fundamental differences, or, in other words, with different abstract shapes. Here, we formalize the concept of abstract shapes and introduce their efficient computation. Each shape of an RNA molecule comprises a class of similar structures and has a representative structure of minimal free energy within the class. Shape analysis is implemented in the program RNAshapes. We applied RNAshapes to the prediction of optimal and suboptimal abstract shapes of several RNAs. For a given energy range, the number of shapes is considerably smaller than the number of structures, and in all cases, the native structures were among the top shape representatives. This demonstrates that the researcher can quickly focus on the structures of interest, without processing up to thousands of near-optimal solutions. We complement this study with a large-scale analysis of the growth behaviour of structure and shape spaces. RNAshapes is available for download and as an online version on the Bielefeld Bioinformatics Server.

Chromatin accessibility and guide sequence secondary structure affect CRISPR-Cas9 gene editing efficiency.

PubMed

Jensen, Kristopher Torp; Fløe, Lasse; Petersen, Trine Skov; Huang, Jinrong; Xu, Fengping; Bolund, Lars; Luo, Yonglun; Lin, Lin

2017-07-01

Clustered Regularly Interspaced Short Palindromic Repeats (CRISPR)-associated protein 9 (CRISPR-Cas9) systems have emerged as the method of choice for genome editing, but large variations in on-target efficiencies continue to limit their applicability. Here, we investigate the effect of chromatin accessibility on Cas9-mediated gene editing efficiency for 20 gRNAs targeting 10 genomic loci in HEK293T cells using both SpCas9 and the eSpCas9(1.1) variant. Our study indicates that gene editing is more efficient in euchromatin than in heterochromatin, and we validate this finding in HeLa cells and in human fibroblasts. Furthermore, we investigate the gRNA sequence determinants of CRISPR-Cas9 activity using a surrogate reporter system and find that the efficiency of Cas9-mediated gene editing is dependent on guide sequence secondary structure formation. This knowledge can aid in the further improvement of tools for gRNA design. © 2017 Federation of European Biochemical Societies.

Aging of biomixtures: Effects on carbofuran removal and microbial community structure.

PubMed

Castro-Gutiérrez, Víctor; Masís-Mora, Mario; Diez, María Cristina; Tortella, Gonzalo R; Rodríguez-Rodríguez, Carlos E

2017-02-01

The aim of this work was to determine the efficiency of a straw/compost/soil biomixture for pesticide depuration during its aging and continuous use, for a period of over a year, based on its capacity to remove carbofuran (CFN), while simultaneously monitoring the variations in microbial community structure. Successive CFN spikings were applied in the biomixture at 6-week intervals, and the removal efficiency was determined 48 h post-application. Initially, only a discrete degradation performance was observed (9.9%), but one CFN application was sufficient to induce efficient elimination (>88.5%) of the pesticide at subsequent influxes for a period of over 6 months. A statistically significant reduction on CFN removal efficiency after this time was detected, reaching levels similar to the fresh-prepared biomixture (14.8%) at the end of the experiment. Simultaneous DGGE analyses showed only modest changes on microbial community patterns through time for both, bacteria and fungi. The clustering of genetic fingerprints in chronological groups corresponding to significantly different CFN degradation efficiencies indicates that biomixture aging changes not only the composition of microbial communities, but also their suitability to engage in pesticide degradation. Periodic substitution of straw/compost/soil biomixture in biopurification systems or regular provision of easily-degradable organic substrates should be considered to maintain an adequate depuration capacity on this system. Copyright © 2016 Elsevier Ltd. All rights reserved.

Control Centrality and Hierarchical Structure in Complex Networks

PubMed Central

Liu, Yang-Yu; Slotine, Jean-Jacques; Barabási, Albert-László

2012-01-01

We introduce the concept of control centrality to quantify the ability of a single node to control a directed weighted network. We calculate the distribution of control centrality for several real networks and find that it is mainly determined by the network’s degree distribution. We show that in a directed network without loops the control centrality of a node is uniquely determined by its layer index or topological position in the underlying hierarchical structure of the network. Inspired by the deep relation between control centrality and hierarchical structure in a general directed network, we design an efficient attack strategy against the controllability of malicious networks. PMID:23028542

Enhancement of the output emission efficiency of thin-film photoluminescence composite structures based on PbSe

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

Anisimova, N. P.; Tropina, N. E., E-mail: Mazina_ne@mail.ru; Tropin, A. N.

2010-12-15

The opportunity to increase the output emission efficiency of PbSe-based photoluminescence structures by depositing an antireflection layer is analyzed. A model of a three-layer thin film where the central layer is formed of a composite medium is proposed to calculate the reflectance spectra of the system. In von Bruggeman's approximation of the effective medium theory, the effective permittivity of the composite layer is calculated. The model proposed in the study is used to calculate the thickness of the arsenic chalcogenide (AsS{sub 4}) antireflection layer. The optimal AsS{sub 4} layer thickness determined experimentally is close to the results of calculation, andmore » the corresponding gain in the output photoluminescence efficiency is as high as 60%.« less

Structural Efficiency of Percolated Landscapes in Flow Networks

PubMed Central

Serrano, M. Ángeles; De Los Rios, Paolo

2008-01-01

The large-scale structure of complex systems is intimately related to their functionality and evolution. In particular, global transport processes in flow networks rely on the presence of directed pathways from input to output nodes and edges, which organize in macroscopic connected components. However, the precise relation between such structures and functional or evolutionary aspects remains to be understood. Here, we investigate which are the constraints that the global structure of directed networks imposes on transport phenomena. We define quantitatively under minimal assumptions the structural efficiency of networks to determine how robust communication between the core and the peripheral components through interface edges could be. Furthermore, we assess that optimal topologies in terms of access to the core should look like “hairy balls” so to minimize bottleneck effects and the sensitivity to failures. We illustrate our investigation with the analysis of three real networks with very different purposes and shaped by very different dynamics and time-scales–the Internet customer-provider set of relationships, the nervous system of the worm Caenorhabditis elegans, and the metabolism of the bacterium Escherichia coli. Our findings prove that different global connectivity structures result in different levels of structural efficiency. In particular, biological networks seem to be close to the optimal layout. PMID:18985157

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.

Progress in Emission Efficiency of Organic Light-Emitting Diodes: Basic Understanding and Its Technical Application

NASA Astrophysics Data System (ADS)

Tsutsui, Tetsuo; Takada, Noriyuki

2013-11-01

The technical history of when and how the basic understanding of the emission efficiency of organic light-emitting diodes (OLEDs) was established over the last 50 years is described. At first, our understanding of emission efficiency in single-crystal and thin-film electroluminescence (EL) devices in the early stages before the Eastman-Kodak breakthrough, that is, the introduction of the concept of multilayer structures, is examined. Then our contemplation travels from the Eastman-Kodak breakthrough towards the presently widely accepted concept of emission efficiency. The essential issues concerning the emission efficiency of OLEDs are summarized to help readers to obtain a common understanding of OLED efficiency problems, and detailed discussions on the primary factors that determine emission efficiency are given. Finally, some comments on remaining issues are presented.

Word lengths are optimized for efficient communication.

PubMed

Piantadosi, Steven T; Tily, Harry; Gibson, Edward

2011-03-01

We demonstrate a substantial improvement on one of the most celebrated empirical laws in the study of language, Zipf's 75-y-old theory that word length is primarily determined by frequency of use. In accord with rational theories of communication, we show across 10 languages that average information content is a much better predictor of word length than frequency. This indicates that human lexicons are efficiently structured for communication by taking into account interword statistical dependencies. Lexical systems result from an optimization of communicative pressures, coding meanings efficiently given the complex statistics of natural language use.

A coumarin-based "turn-on" fluorescent sensor for the determination of Al3+: single crystal X-ray structure and cell staining properties.

PubMed

Guha, Subarna; Lohar, Sisir; Sahana, Animesh; Banerjee, Arnab; Safin, Damir A; Babashkina, Maria G; Mitoraj, Mariusz P; Bolte, Michael; Garcia, Yann; Mukhopadhyay, Subhra Kanti; Das, Debasis

2013-07-28

An efficient Al(3+) receptor, 6-(2-hydroxybenzylideneamino)-2H-chromen-2-one (HBC), has been synthesized by condensing salicylaldehyde with 6-aminocoumarin. The molecular structure of HBC has been determined by a single crystal X-ray analysis. It was established that in the presence of Al(3+), HBC shows 25 fold enhancement of fluorescence intensity which might be attributed to the chelation-enhanced fluorescence (CHEF) process. HBC binds Al(NO3)3 in a 1 : 1 stoichiometry with a binding constant (K) of 7.9 × 10(4) M(-1). Fe(3+) and Mn(2+) quench the emission intensity of the [HBC + Al(3+)] system to an insignificant extent at a concentration 10 times higher compared to that of Al(3+). HBC is highly efficient in the detection of intracellular Al(3+) under a fluorescence microscope.

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.

Efficient particle acceleration in shocks

NASA Astrophysics Data System (ADS)

Heavens, A. F.

1984-10-01

A self-consistent non-linear theory of acceleration of particles by shock waves is developed, using an extension of the two-fluid hydrodynamical model by Drury and Völk. The transport of the accelerated particles is governed by a diffusion coefficient which is initially assumed to be independent of particle momentum, to obtain exact solutions for the spectrum. It is found that steady-state shock structures with high acceleration efficiency are only possible for shocks with Mach numbers less than about 12. A more realistic diffusion coefficient is then considered, and this maximum Mach number is reduced to about 6. The efficiency of the acceleration process determines the relative importance of the non-relativistic and relativistic particles in the distribution of accelerated particles, and this determines the effective specific heat ratio.

On an efficient multilevel inverter assembly: structural savings and design optimisations

NASA Astrophysics Data System (ADS)

Choupan, Reza; Nazarpour, Daryoush; Golshannavaz, Sajjad

2018-01-01

This study puts forward an efficient unit cell to be taken in use in multilevel inverter assemblies. The proposed structure is in line with reductions in number of direct current (dc) voltage sources, insulated-gate bipolar transistors (IGBTs), gate driver circuits, installation area, and hence the implementation costs. Such structural savings do not sacrifice the technical performance of the proposed design wherein an increased number of output voltage levels is attained, interestingly. Targeting a techno-economic characteristic, the contemplated structure is included as the key unit of cascaded multilevel inverters. Such extensions require development of applicable design procedures. To this end, two efficient strategies are elaborated to determine the magnitudes of input dc voltage sources. As well, an optimisation process is developed to explore the optimal allocation of different parameters in overall performance of the proposed inverter. These parameters are investigated as the number of IGBTs, dc sources, diodes, and overall blocked voltage on switches. In the lights of these characteristics, a comprehensive analysis is established to compare the proposed design with the conventional and recently developed structures. Detailed simulation and experimental studies are conducted to assess the performance of the proposed design. The obtained results are discussed in depth.

Methyl phenlactonoates are efficient strigolactone analogs with simple structure

PubMed Central

Jamil, Muhammad; Kountche, Boubacar A; Haider, Imran; Guo, Xiujie; Ntui, Valentine O; Jia, Kun-Peng; Hameed, Umar S; Nakamura, Hidemitsu; Lyu, Ying; Jiang, Kai; Hirabayashi, Kei; Tanokura, Masaru; Arold, Stefan T; Asami, Tadao

2018-01-01

abstract Strigolactones (SLs) are a new class of phytohormones that also act as germination stimulants for root parasitic plants, such as Striga spp., and as branching factors for symbiotic arbuscular mycorrhizal fungi. Sources for natural SLs are very limited. Hence, efficient and simple SL analogs are needed for elucidating SL-related biological processes as well as for agricultural applications. Based on the structure of the non-canonical SL methyl carlactonoate, we developed a new, easy to synthesize series of analogs, termed methyl phenlactonoates (MPs), evaluated their efficacy in exerting different SL functions, and determined their affinity for SL receptors from rice and Striga hermonthica. Most of the MPs showed considerable activity in regulating plant architecture, triggering leaf senescence, and inducing parasitic seed germination. Moreover, some MPs outperformed GR24, a widely used SL analog with a complex structure, in exerting particular SL functions, such as modulating Arabidopsis roots architecture and inhibiting rice tillering. Thus, MPs will help in elucidating the functions of SLs and are promising candidates for agricultural applications. Moreover, MPs demonstrate that slight structural modifications clearly impact the efficiency in exerting particular SL functions, indicating that structural diversity of natural SLs may mirror a functional specificity. PMID:29300919

Energy Transformations of Soil Organic Matter in a Changing World

NASA Astrophysics Data System (ADS)

Herrmann, A. M.; Coucheney, E.; Grice, S. M.; Ritz, K.; Harris, J.

2011-12-01

The role of soils in governing the terrestrial carbon balance is acknowledged as being important but remains poorly understood within the context of climate change. Soils exchange energy with their surroundings and are therefore open systems thermodynamically, but little is known how energy transformations of decomposition processes are affected by temperature. Soil organic matter and the soil biomass can be conceptualised as analogous to the 'fuel' and 'biological engine' of the earth, respectively, and are pivotal in driving the belowground carbon cycle. Thermodynamic principles of soil organic matter decomposition were evaluated by means of isothermal microcalorimetry (TAM Air, TA Instruments, Sollentuna Sweden: (i) Mineral forest soils from the Flakaliden long-term nitrogen fertilisation experiment (Sweden) were amended with a range of different substrates representing structurally simple to complex, ecologically pertinent organic matter and heat signatures were determined at temperatures between 5 and 25°C. (ii) Thermodynamic and resource-use efficiencies of the biomass were determined in arable soils which received contrasting long-term management regimes with respect to organic matter and nitrogen since 1956. The work showed that (i) structurally labile components have higher activation energy and temperature dependence than structurally more complex organic components. This is, however, in contrast to the thermodynamic argument which suggests the opposite that reactions metabolising structurally complex, aromatic components have higher temperature dependence than reactions metabolising structurally more labile components. (ii) Microbial communities exposed to long-term stress by heavy metal and low pH were less thermodynamic efficient and showed a decrease in resource-use efficiency in comparison with conventional input regimes. Differences in efficiencies were mirrored in both the phenotypic and functional profiles of the communities. We will present our findings illustrating the capacity of isothermal microcalorimetry to evaluate temperature dependencies of soil organic matter decomposition, associated energy transformations and thermodynamic principles in soil ecosystems.

Efficient enumeration of monocyclic chemical graphs with given path frequencies

PubMed Central

2014-01-01

Background The enumeration of chemical graphs (molecular graphs) satisfying given constraints is one of the fundamental problems in chemoinformatics and bioinformatics because it leads to a variety of useful applications including structure determination and development of novel chemical compounds. Results We consider the problem of enumerating chemical graphs with monocyclic structure (a graph structure that contains exactly one cycle) from a given set of feature vectors, where a feature vector represents the frequency of the prescribed paths in a chemical compound to be constructed and the set is specified by a pair of upper and lower feature vectors. To enumerate all tree-like (acyclic) chemical graphs from a given set of feature vectors, Shimizu et al. and Suzuki et al. proposed efficient branch-and-bound algorithms based on a fast tree enumeration algorithm. In this study, we devise a novel method for extending these algorithms to enumeration of chemical graphs with monocyclic structure by designing a fast algorithm for testing uniqueness. The results of computational experiments reveal that the computational efficiency of the new algorithm is as good as those for enumeration of tree-like chemical compounds. Conclusions We succeed in expanding the class of chemical graphs that are able to be enumerated efficiently. PMID:24955135

Analytical and experimental study of structurally efficient composite hat-stiffened panels loaded in axial compression

NASA Technical Reports Server (NTRS)

Williams, J. G.; Mikulus, M. M., Jr.

1976-01-01

Structural efficiency studies were made to determine the weight saving potential of graphite/epoxy composite structures for compression panel applications. Minimum weight hat-stiffened and open corrugation configurations were synthesized using a nonlinear mathematical programming technique. Selected configurations were built and tested to study local and Euler buckling characteristics. Test results for 23 panels critical in local buckling and six panels critical in Euler buckling are compared with analytical results obtained using the BUCLASP-2 branched plate buckling program. A weight efficiency comparison is made between composite and aluminum compression panels using metal test data generated by the NACA. Theoretical studies indicate that potential weight savings of up to 50% are possible for composite hat-stiffened panels when compared with similar aluminum designs. Weight savings of 32% to 42% were experimentally achieved. Experience suggests that most of the theoretical weight saving potential is available if design deficiencies are eliminated and strict fabrication control is exercised.

Analysis of epitaxial drift field N on P silicon solar cells

NASA Technical Reports Server (NTRS)

Baraona, C. R.; Brandhorst, H. W., Jr.

1976-01-01

The performance of epitaxial drift field silicon solar cell structures having a variety of impurity profiles was calculated. These structures consist of a uniformly doped P-type substrate layer, and a P-type epitaxial drift field layer with a variety of field strengths. Several N-layer structures were modeled. A four layer solar cell model was used to calculate efficiency, open circuit voltage and short circuit current. The effect on performance of layer thickness, doping level, and diffusion length was determined. The results show that peak initial efficiency of 18.1% occurs for a drift field thickness of about 30 micron with the doping rising from 10 to the 17th power atoms/cu cm at the edge of the depletion region to 10 to the 18th power atoms/cu cm in the substrate. Stronger drift fields (narrow field regions) allowed very high performance (17% efficiency) even after irradiation to 3x10 to the 14th power 1 MeV electrons/sq cm.

The relationship between grain boundary structure, defect mobility, and grain boundary sink efficiency

PubMed Central

Uberuaga, Blas Pedro; Vernon, Louis J.; Martinez, Enrique; Voter, Arthur F.

2015-01-01

Nanocrystalline materials have received great attention due to their potential for improved functionality and have been proposed for extreme environments where the interfaces are expected to promote radiation tolerance. However, the precise role of the interfaces in modifying defect behavior is unclear. Using long-time simulations methods, we determine the mobility of defects and defect clusters at grain boundaries in Cu. We find that mobilities vary significantly with boundary structure and cluster size, with larger clusters exhibiting reduced mobility, and that interface sink efficiency depends on the kinetics of defects within the interface via the in-boundary annihilation rate of defects. Thus, sink efficiency is a strong function of defect mobility, which depends on boundary structure, a property that evolves with time. Further, defect mobility at boundaries can be slower than in the bulk, which has general implications for the properties of polycrystalline materials. Finally, we correlate defect energetics with the volumes of atomic sites at the boundary. PMID:25766999

The relationship between grain boundary structure, defect mobility, and grain boundary sink efficiency

DOE PAGES

Uberuaga, Blas Pedro; Vernon, Louis J.; Martinez, Enrique; ...

2015-03-13

Nanocrystalline materials have received great attention due to their potential for improved functionality and have been proposed for extreme environments where the interfaces are expected to promote radiation tolerance. However, the precise role of the interfaces in modifying defect behavior is unclear. Using long-time simulations methods, we determine the mobility of defects and defect clusters at grain boundaries in Cu. We find that mobilities vary significantly with boundary structure and cluster size, with larger clusters exhibiting reduced mobility, and that interface sink efficiency depends on the kinetics of defects within the interface via the in-boundary annihilation rate of defects. Thus,more » sink efficiency is a strong function of defect mobility, which depends on boundary structure, a property that evolves with time. Further, defect mobility at boundaries can be slower than in the bulk, which has general implications for the properties of polycrystalline materials. Finally, we correlate defect energetics with the volumes of atomic sites at the boundary.« less

Quantitative structure activity relationships of some pyridine derivatives as corrosion inhibitors of steel in acidic medium.

PubMed

El Ashry, El Sayed H; El Nemr, Ahmed; Ragab, Safaa

2012-03-01

Quantum chemical calculations using the density functional theory (B3LYP/6-31G DFT) and semi-empirical AM1 methods were performed on ten pyridine derivatives used as corrosion inhibitors for mild steel in acidic medium to determine the relationship between molecular structure and their inhibition efficiencies. Quantum chemical parameters such as total negative charge (TNC) on the molecule, energy of highest occupied molecular orbital (E (HOMO)), energy of lowest unoccupied molecular orbital (E (LUMO)) and dipole moment (μ) as well as linear solvation energy terms, molecular volume (Vi) and dipolar-polarization (π) were correlated to corrosion inhibition efficiency of ten pyridine derivatives. A possible correlation between corrosion inhibition efficiencies and structural properties was searched to reduce the number of compounds to be selected for testing from a library of compounds. It was found that theoretical data support the experimental results. The results were used to predict the corrosion inhibition of 24 related pyridine derivatives.

In-situ Neutron Scattering Determination of 3D Phase-Morphology Correlations in Fullerene Block Copolymer Systems

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

Karim, Alamgir; Bucknall, David; Raghavan, Dharmaraj

2015-02-23

High efficiency solar energy devices can potentially meet all global energy requirements by efficiently harvesting energy from the solar spectrum. However, for solar technologies to be ubiquitous and meet the global power requirements, innovative and revolutionary approaches to trap solar energy are needed. In this regard, organic photovoltaics (OPVs) have drawn much attention, largely due to the ease with which OPVs can be manufactured at much lower costs compared to conventional inorganic PVs. Currently the most efficient OPV devices (at ~10%) are still below a technologically useful efficiency (~15%). It can be argued that to date most of the developmentmore » of the OPVs has been driven by their electronic properties, without much consideration or understanding of the structure and morphology of the organic components and in particular how these affect the performance of the solar cell devices. It is only in the last few years that the latter has begun to be addressed. Arguably, without a complete understanding of the effect of morphology and structure on device performance, the theoretical maximum efficiency of these devices is unlikely to ever be realized. A thorough understanding of the structure and morphology of the polymers and how this affects device efficiency is vital to achieve the full potential of OPVs. If OPV devices with 15% efficiency can be achieved, coupled with the predicted low cost of processing, such devices would create an enabling technology, making these types of solar cells significant power generators and thereby reduce the dependency on conventional energy sources. This would fulfill the economic solar energy challenge identified by the NAE in their Grand Challenges of the 21st Century. In this project, we conducted a directed series of experiments to determine morphology-property correlations in bulk heterojunction films by careful control of the OPV structure and morphology. Unlike most research undertaken in the PV arena, this is mostly a fundamental study that does not set out to evaluate new materials or produce devices, but rather we wish to understand from first principles how the molecular structure of polymer-fullerene mixtures determined using neutron scattering (small angle neutron scattering and neutron reflection) affects device characteristics and consequently performance. While this seems a very obvious question to ask, this critical understanding is far from being realized despite the wealth of studies into OPV’s and is severely limiting organic PV devices from achieving their theoretical potential. Despite the fundamental nature of proposed work, it is essential to remain technologically relevant and therefore to ensure we address these issues we have developed relationships on the fundamental nature of structure-processing-property paradigm as applied to future need for large area, flexible OPV devices. Nanoscale heterojunction systems consisting of fullerenes dispersed in conjugated polymers are promising materials candidates for achieving high performance organic photovoltaic (OPV) devices. In order to understand the phase behavior in these devices, neutron reflection is used to determine the behavior of model conjugated polymer-fullerene mixtures. Neutron reflection is particularly useful for these types of thin film studies since the fullerene generally have a high scattering contrast with respect to most polymers. We are studying model bulk heterojunction (BHJ) films based on mixtures of poly(3-hexyl thiophene)s (P3HT), a widely used photoconductive polymer, and different fullerenes (C60, PCBM and bis-PCBM). The characterization technique of neutron reflectivity measurements have been used to determine film morphology in a direction normal to the film surfaces. The novelty of the approach over previous studies is that the BHJ layer is sandwiched between a PEDOT/PSS and Al layers in real device configuration. Using this model system, the effect of typical thermal annealing processes on the film development as a function of the polythiophene-fullerene mixtures is measured.« less

Problem of glider models

NASA Technical Reports Server (NTRS)

Lippisch, Espenlaub

1922-01-01

Any one endeavoring to solve the problem of soaring flight is confronted not only by structural difficulties, but also by the often far more difficult aerodynamic problem of flight properties and efficiency, which can only be determined by experimenting with the finished glider.

Automated sizing of large structures by mixed optimization methods

NASA Technical Reports Server (NTRS)

Sobieszczanski, J.; Loendorf, D.

1973-01-01

A procedure for automating the sizing of wing-fuselage airframes was developed and implemented in the form of an operational program. The program combines fully stressed design to determine an overall material distribution with mass-strength and mathematical programming methods to design structural details accounting for realistic design constraints. The practicality and efficiency of the procedure is demonstrated for transport aircraft configurations. The methodology is sufficiently general to be applicable to other large and complex structures.

Unfolding the laws of star formation: the density distribution of molecular clouds.

PubMed

Kainulainen, Jouni; Federrath, Christoph; Henning, Thomas

2014-04-11

The formation of stars shapes the structure and evolution of entire galaxies. The rate and efficiency of this process are affected substantially by the density structure of the individual molecular clouds in which stars form. The most fundamental measure of this structure is the probability density function of volume densities (ρ-PDF), which determines the star formation rates predicted with analytical models. This function has remained unconstrained by observations. We have developed an approach to quantify ρ-PDFs and establish their relation to star formation. The ρ-PDFs instigate a density threshold of star formation and allow us to quantify the star formation efficiency above it. The ρ-PDFs provide new constraints for star formation theories and correctly predict several key properties of the star-forming interstellar medium.

FPGA Implementation of Optimal 3D-Integer DCT Structure for Video Compression

PubMed Central

2015-01-01

A novel optimal structure for implementing 3D-integer discrete cosine transform (DCT) is presented by analyzing various integer approximation methods. The integer set with reduced mean squared error (MSE) and high coding efficiency are considered for implementation in FPGA. The proposed method proves that the least resources are utilized for the integer set that has shorter bit values. Optimal 3D-integer DCT structure is determined by analyzing the MSE, power dissipation, coding efficiency, and hardware complexity of different integer sets. The experimental results reveal that direct method of computing the 3D-integer DCT using the integer set [10, 9, 6, 2, 3, 1, 1] performs better when compared to other integer sets in terms of resource utilization and power dissipation. PMID:26601120

Inactivation of urease by catechol: Kinetics and structure.

PubMed

Mazzei, Luca; Cianci, Michele; Musiani, Francesco; Lente, Gábor; Palombo, Marta; Ciurli, Stefano

2017-01-01

Urease is a Ni(II)-containing enzyme that catalyzes the hydrolysis of urea to yield ammonia and carbamate at a rate 10 15 times higher than the uncatalyzed reaction. Urease is a virulence factor of several human pathogens, in addition to decreasing the efficiency of soil organic nitrogen fertilization. Therefore, efficient urease inhibitors are actively sought. In this study, we describe a molecular characterization of the interaction between urease from Sporosarcina pasteurii (SPU) and Canavalia ensiformis (jack bean, JBU) with catechol, a model polyphenol. In particular, catechol irreversibly inactivates both SPU and JBU with a complex radical-based autocatalytic multistep mechanism. The crystal structure of the SPU-catechol complex, determined at 1.50Å resolution, reveals the structural details of the enzyme inhibition. Copyright © 2016 Elsevier Inc. All rights reserved.

Productivity Analysis of Public and Private Airports: A Causal Investigation

NASA Technical Reports Server (NTRS)

Vasigh, Bijan; Gorjidooz, Javad

2007-01-01

Around the world, airports are being viewed as enterprises, rather than public services, which are expected to be managed efficiently and provide passengers with courteous customer services. Governments are, increasingly, turning to the private sectors for their efficiency in managing the operation, financing, and development, as well as providing security for airports. Operational and financial performance evaluation has become increasingly important to airport operators due to recent trends in airport privatization. Assessing performance allows the airport operators to plan for human resources and capital investment as efficiently as possible. Productivity measurements may be used as comparisons and guidelines in strategic planning, in the internal analysis of operational efficiency and effectiveness, and in assessing the competitive position of an airport in transportation industry. The primary purpose of this paper is to investigate the operational and financial efficiencies of 22 major airports in the United States and Europe. These airports are divided into three groups based on private ownership (7 British Airport Authority airports), public ownership (8 major United States airports), and a mix of private and public ownership (7 major European Union airports. The detail ownership structures of these airports are presented in Appendix A. Total factor productivity (TFP) model was utilized to measure airport performance in terms of financial and operational efficiencies and to develop a benchmarking tool to identify the areas of strength and weakness. A regression model was then employed to measure the relationship between TFP and ownership structure. Finally a Granger causality test was performed to determine whether ownership structure is a Granger cause of TFP. The results of the analysis presented in this paper demonstrate that there is not a significant relationship between airport TFP and ownership structure. Airport productivity and efficiency is, however dependent upon the level of competition, choice of the market, and regulatory control.

Biomass production efficiency controlled by management in temperate and boreal ecosystems

NASA Astrophysics Data System (ADS)

Campioli, M.; Vicca, S.; Luyssaert, S.; Bilcke, J.; Ceschia, E.; Chapin, F. S., III; Ciais, P.; Fernández-Martínez, M.; Malhi, Y.; Obersteiner, M.; Olefeldt, D.; Papale, D.; Piao, S. L.; Peñuelas, J.; Sullivan, P. F.; Wang, X.; Zenone, T.; Janssens, I. A.

2015-11-01

Plants acquire carbon through photosynthesis to sustain biomass production, autotrophic respiration and production of non-structural compounds for multiple purposes. The fraction of photosynthetic production used for biomass production, the biomass production efficiency, is a key determinant of the conversion of solar energy to biomass. In forest ecosystems, biomass production efficiency was suggested to be related to site fertility. Here we present a database of biomass production efficiency from 131 sites compiled from individual studies using harvest, biometric, eddy covariance, or process-based model estimates of production. The database is global, but dominated by data from Europe and North America. We show that instead of site fertility, ecosystem management is the key factor that controls biomass production efficiency in terrestrial ecosystems. In addition, in natural forests, grasslands, tundra, boreal peatlands and marshes, biomass production efficiency is independent of vegetation, environmental and climatic drivers. This similarity of biomass production efficiency across natural ecosystem types suggests that the ratio of biomass production to gross primary productivity is constant across natural ecosystems. We suggest that plant adaptation results in similar growth efficiency in high- and low-fertility natural systems, but that nutrient influxes under managed conditions favour a shift to carbon investment from the belowground flux of non-structural compounds to aboveground biomass.

The Crystal Structure of a hCA VII Variant Provides Insights into the Molecular Determinants Responsible for Its Catalytic Behavior.

PubMed

Buonanno, Martina; Di Fiore, Anna; Langella, Emma; D'Ambrosio, Katia; Supuran, Claudiu T; Monti, Simona Maria; De Simone, Giuseppina

2018-05-24

Although important progress has been achieved in understanding the catalytic mechanism of Carbonic Anhydrases, a detailed picture of all factors influencing the catalytic efficiency of the various human isoforms is still missing. In this paper we report a detailed structural study and theoretical pKa calculations on a hCA VII variant. The obtained data were compared with those already known for another thoroughly investigated cytosolic isoform, hCA II. Our structural studies show that in hCA VII the network of ordered water molecules, which connects the zinc bound solvent molecule to the proton shuttle His64, is altered compared to hCA II, causing a reduction of the catalytic efficiency. Theoretical calculations suggest that changes in solvent network are related to the difference in pKa of the proton shuttle in the two enzymes. The residue that plays a major role in determining the diverse pKa values of the proton shuttle is the one in position four, namely His for hCA II and Gly for hCA VII. This residue is located on the protein surface, outside of the active site cavity. These findings are in agreement with our previous studies that highlighted the importance of histidines on the protein surface of hCA II (among which His4) as crucial residues for the high catalytic efficiency of this isoform.

[Organization of clinical emergency units. Mission and environmental factors determine the organizational concept].

PubMed

Genewein, U; Jakob, M; Bingisser, R; Burla, S; Heberer, M

2009-02-01

Mission and organization of emergency units were analysed to understand the underlying principles and concepts. The recent literature (2000-2007) on organizational structures and functional concepts of clinical emergency units was reviewed. An organizational portfolio based on the criteria specialization (presence of medical specialists on the emergency unit) and integration (integration of the emergency unit into the hospital structure) was established. The resulting organizational archetypes were comparatively assessed based on established efficiency criteria (efficiency of resource utilization, process efficiency, market efficiency). Clinical emergency units differ with regard to autonomy (within the hospital structure), range of services and service depth (horizontal and vertical integration). The "specialization"-"integration"-portfolio enabled the definition of typical organizational patterns (so-called archetypes): profit centres primarily driven by economic objectives, service centres operating on the basis of agreements with the hospital board, functional clinical units integrated into medical specialty units (e.g., surgery, gynaecology) and modular organizations characterized by small emergency teams that would call specialists immediately after triage and initial diagnostic. There is no "one fits all" concept for the organization of clinical emergency units. Instead, a number of well characterized organizational concepts are available enabling a rational choice based on a hospital's mission and demand.

Industry Efficiency and Total Factor Productivity Growth under Resources and Environmental Constraint in China

PubMed Central

Tao, Feng; Li, Ling; Xia, X. H.

2012-01-01

The growth of China's industry has been seriously depending on energy and environment. This paper attempts to apply the directional distance function and the Luenberger productivity index to measure the environmental efficiency, environmental total factor productivity, and its components at the level of subindustry in China over the period from 1999 to 2009 while considering energy consumption and emission of pollutants. This paper also empirically examines the determinants of efficiency and productivity change. The major findings are as follows. Firstly, the main sources of environmental inefficiency of China's industry are the inefficiency of gross industrial output value, the excessive energy consumption, and pollutant emissions. Secondly, the highest growth rate of environmental total factor productivity among the three industrial categories is manufacturing, followed by mining, and production and supply of electricity, gas, and water. Thirdly, foreign direct investment, capital-labor ratio, ownership structure, energy consumption structure, and environmental regulation have varying degrees of effects on the environmental efficiency and environmental total factor productivity. PMID:23365517

Industry efficiency and total factor productivity growth under resources and environmental constraint in China.

PubMed

Tao, Feng; Li, Ling; Xia, X H

2012-01-01

The growth of China's industry has been seriously depending on energy and environment. This paper attempts to apply the directional distance function and the Luenberger productivity index to measure the environmental efficiency, environmental total factor productivity, and its components at the level of subindustry in China over the period from 1999 to 2009 while considering energy consumption and emission of pollutants. This paper also empirically examines the determinants of efficiency and productivity change. The major findings are as follows. Firstly, the main sources of environmental inefficiency of China's industry are the inefficiency of gross industrial output value, the excessive energy consumption, and pollutant emissions. Secondly, the highest growth rate of environmental total factor productivity among the three industrial categories is manufacturing, followed by mining, and production and supply of electricity, gas, and water. Thirdly, foreign direct investment, capital-labor ratio, ownership structure, energy consumption structure, and environmental regulation have varying degrees of effects on the environmental efficiency and environmental total factor productivity.

Computing approximate solutions of the protein structure determination problem using global constraints on discrete crystal lattices.

PubMed

Dal Palù, Alessandro; Dovier, Agostino; Pontelli, Enrico

2010-01-01

Crystal lattices are discrete models of the three-dimensional space that have been effectively employed to facilitate the task of determining proteins' natural conformation. This paper investigates alternative global constraints that can be introduced in a constraint solver over discrete crystal lattices. The objective is to enhance the efficiency of lattice solvers in dealing with the construction of approximate solutions of the protein structure determination problem. Some of them (e.g., self-avoiding-walk) have been explicitly or implicitly already used in previous approaches, while others (e.g., the density constraint) are new. The intrinsic complexities of all of them are studied and preliminary experimental results are discussed.

Prototyping of Dental Structures Using Laser Milling

NASA Astrophysics Data System (ADS)

Andreev, A. O.; Kosenko, M. S.; Petrovskiy, V. N.; Mironov, V. D.

2016-02-01

The results of experimental studies of the effect of an ytterbium fiber laser radiation parameters on processing efficiency and quality of ZrO2 ceramics widely used in stomatology are presented. Laser operating conditions with optimum characteristics for obtaining high quality final surfaces and rapid material removal of dental structures are determined. The ability of forming thin-walled ceramic structures by laser milling technology (a minimum wall thickness of 50 μm) is demonstrated. The examples of three-dimensional dental structures created in computer 3D-models of human teeth using laser milling are shown.

The Scottish Structural Proteomics Facility: targets, methods and outputs

PubMed Central

Oke, Muse; Carter, Lester G.; Johnson, Kenneth A.; Liu, Huanting; McMahon, Stephen A.; Yan, Xuan; Kerou, Melina; Weikart, Nadine D.; Kadi, Nadia; Sheikh, Md. Arif; Schmelz, Stefan; Dorward, Mark; Zawadzki, Michal; Cozens, Christopher; Falconer, Helen; Powers, Helen; Overton, Ian M.; van Niekerk, C. A. Johannes; Peng, Xu; Patel, Prakash; Garrett, Roger A.; Prangishvili, David; Botting, Catherine H.; Coote, Peter J.; Dryden, David T. F.; Barton, Geoffrey J.; Schwarz-Linek, Ulrich; Challis, Gregory L.; Taylor, Garry L.; White, Malcolm F.

2010-01-01

The Scottish Structural Proteomics Facility was funded to develop a laboratory scale approach to high throughput structure determination. The effort was successful in that over 40 structures were determined. These structures and the methods harnessed to obtain them are reported here. This report reflects on the value of automation but also on the continued requirement for a high degree of scientific and technical expertise. The efficiency of the process poses challenges to the current paradigm of structural analysis and publication. In the 5 year period we published ten peer-reviewed papers reporting structural data arising from the pipeline. Nevertheless, the number of structures solved exceeded our ability to analyse and publish each new finding. By reporting the experimental details and depositing the structures we hope to maximize the impact of the project by allowing others to follow up the relevant biology. Electronic supplementary material The online version of this article (doi:10.1007/s10969-010-9090-y) contains supplementary material, which is available to authorized users. PMID:20419351

Moving Aerospace Structural Design Practice to a Load and Resistance Factor Approach

NASA Technical Reports Server (NTRS)

Larsen, Curtis E.; Raju, Ivatury S.

2016-01-01

Aerospace structures are traditionally designed using the factor of safety (FOS) approach. The limit load on the structure is determined and the structure is then designed for FOS times the limit load - the ultimate load. Probabilistic approaches utilize distributions for loads and strengths. Failures are predicted to occur in the region of intersection of the two distributions. The load and resistance factor design (LRFD) approach judiciously combines these two approaches by intensive calibration studies on loads and strength to result in structures that are efficient and reliable. This paper discusses these three approaches.

One-Shot Determination of Residual Dipolar Couplings: Application to the Structural Discrimination of Small Molecules Containing Multiple Stereocenters.

PubMed

Castañar, Laura; Garcia, Manuela; Hellemann, Erich; Nolis, Pau; Gil, Roberto R; Parella, Teodor

2016-11-18

A novel approach for the fast and efficient structural discrimination of molecules containing multiple stereochemical centers is described. A robust J-resolved HSQC experiment affording highly resolved 1 J CH / 1 T CH splittings along the indirect dimension and homodecoupled 1 H signals in the detected dimension is proposed. The experiment enables in situ distinction of both isotropic and anisotropic components of molecules dissolved in compressed PMMA gels, allowing a rapid and direct one-shot determination of accurate residual dipolar coupling constants from a single NMR spectrum.

Structures and Dynamics Division research and technology plans, FY 1982

NASA Technical Reports Server (NTRS)

Bales, K. S.

1982-01-01

Computational devices to improve efficiency for structural calculations are assessed. The potential of large arrays of microprocessors operating in parallel for finite element analysis is defined, and the impact of specialized computer hardware on static, dynamic, thermal analysis in the optimization of structural analysis and design calculations is determined. General aviation aircraft crashworthiness and occupant survivability is also considered. Mechanics technology required for design coefficient, fault tolerant advanced composite aircraft components subject to combined loads, impact, postbuckling effects and local discontinuities are developed.

Mean first passage time for random walk on dual structure of dendrimer

NASA Astrophysics Data System (ADS)

Li, Ling; Guan, Jihong; Zhou, Shuigeng

2014-12-01

The random walk approach has recently been widely employed to study the relations between the underlying structure and dynamic of complex systems. The mean first-passage time (MFPT) for random walks is a key index to evaluate the transport efficiency in a given system. In this paper we study analytically the MFPT in a dual structure of dendrimer network, Husimi cactus, which has different application background and different structure (contains loops) from dendrimer. By making use of the iterative construction, we explicitly determine both the partial mean first-passage time (PMFT, the average of MFPTs to a given target) and the global mean first-passage time (GMFT, the average of MFPTs over all couples of nodes) on Husimi cactus. The obtained closed-form results show that PMFPT and EMFPT follow different scaling with the network order, suggesting that the target location has essential influence on the transport efficiency. Finally, the impact that loop structure could bring is analyzed and discussed.

An estimating equation approach to dimension reduction for longitudinal data

PubMed Central

Xu, Kelin; Guo, Wensheng; Xiong, Momiao; Zhu, Liping; Jin, Li

2016-01-01

Sufficient dimension reduction has been extensively explored in the context of independent and identically distributed data. In this article we generalize sufficient dimension reduction to longitudinal data and propose an estimating equation approach to estimating the central mean subspace. The proposed method accounts for the covariance structure within each subject and improves estimation efficiency when the covariance structure is correctly specified. Even if the covariance structure is misspecified, our estimator remains consistent. In addition, our method relaxes distributional assumptions on the covariates and is doubly robust. To determine the structural dimension of the central mean subspace, we propose a Bayesian-type information criterion. We show that the estimated structural dimension is consistent and that the estimated basis directions are root-\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{upgreek} \\usepackage{mathrsfs} \\setlength{\\oddsidemargin}{-69pt} \\begin{document} }{}$n$\\end{document} consistent, asymptotically normal and locally efficient. Simulations and an analysis of the Framingham Heart Study data confirm the effectiveness of our approach. PMID:27017956

Effective search for stable segregation configurations at grain boundaries with data-mining techniques

NASA Astrophysics Data System (ADS)

Kiyohara, Shin; Mizoguchi, Teruyasu

2018-03-01

Grain boundary segregation of dopants plays a crucial role in materials properties. To investigate the dopant segregation behavior at the grain boundary, an enormous number of combinations have to be considered in the segregation of multiple dopants at the complex grain boundary structures. Here, two data mining techniques, the random-forests regression and the genetic algorithm, were applied to determine stable segregation sites at grain boundaries efficiently. Using the random-forests method, a predictive model was constructed from 2% of the segregation configurations and it has been shown that this model could determine the stable segregation configurations. Furthermore, the genetic algorithm also successfully determined the most stable segregation configuration with great efficiency. We demonstrate that these approaches are quite effective to investigate the dopant segregation behaviors at grain boundaries.

Internal quantum efficiency in yellow-amber light emitting AlGaN-InGaN-GaN heterostructures

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

Ngo, Thi Huong; Gil, Bernard; Valvin, Pierre

2015-09-21

We determine the internal quantum efficiency of strain-balanced AlGaN-InGaN-GaN hetero-structures designed for yellow-amber light emission, by using a recent model based on the kinetics of the photoluminescence decay initiated by Iwata et al. [J. Appl. Phys. 117, 075701 (2015)]. Our results indicate that low temperature internal quantum efficiencies sit in the 50% range and we measure that adding an AlGaN layer increases the internal quantum efficiency from 50% up to 57% with respect to the GaN-InGaN case. More dramatic, it almost doubles from 2.5% up to 4.3% at room temperature.

Evaluation of light extraction efficiency for the light-emitting diodes based on the transfer matrix formalism and ray-tracing method

NASA Astrophysics Data System (ADS)

Pingbo, An; Li, Wang; Hongxi, Lu; Zhiguo, Yu; Lei, Liu; Xin, Xi; Lixia, Zhao; Junxi, Wang; Jinmin, Li

2016-06-01

The internal quantum efficiency (IQE) of the light-emitting diodes can be calculated by the ratio of the external quantum efficiency (EQE) and the light extraction efficiency (LEE). The EQE can be measured experimentally, but the LEE is difficult to calculate due to the complicated LED structures. In this work, a model was established to calculate the LEE by combining the transfer matrix formalism and an in-plane ray tracing method. With the calculated LEE, the IQE was determined and made a good agreement with that obtained by the ABC model and temperature-dependent photoluminescence method. The proposed method makes the determination of the IQE more practical and conventional. Project supported by the National Natural Science Foundation of China (Nos.11574306, 61334009), the China International Science and Technology Cooperation Program (No. 2014DFG62280), and the National High Technology Program of China (No. 2015AA03A101).

Fuzzy control for nonlinear structure with semi-active friction damper

NASA Astrophysics Data System (ADS)

Zhao, Da-Hai; Li, Hong-Nan

2007-04-01

The implementation of semi-active friction damper for vibration mitigation of seismic structure generally requires an efficient control strategy. In this paper, the fuzzy logic based on Takagi-Sugeno model is proposed for controlling a semi-active friction damper that is installed on a nonlinear building subjected to strong earthquakes. The continuous Bouc-Wen hysteretic model for the stiffness is used to describe nonlinear characteristic of the building. The optimal sliding force with friction damper is determined by nonlinear time history analysis under normal earthquakes. The Takagi-Sugeno fuzzy logic model is employed to adjust the clamping force acted on the friction damper according to the semi-active control strategy. Numerical simulation results demonstrate that the proposed method is very efficient in reducing the peak inter-story drift and acceleration of the nonlinear building structure under earthquake excitations.

Structural investigation of endoglucanase 2 from the filamentous fungus Penicillium verruculosum

NASA Astrophysics Data System (ADS)

Vakhrusheva, A. V.; Nemashkalov, V. A.; Kravchenko, O. V.; Tishchenko, S. V.; Gabdulkhakov, A. G.; Kljashtorny, V. G.; Korotkova, O. G.; Gusakov, A. V.; Sinitsyn, A. P.

2017-03-01

Enzyme additives capable of degrading non-starch polysaccharides of cereal cell walls, which are major ingredients used in animal feed, can improve the efficiency of livestock production. Non-starch polysaccharides have antinutritional properties that interfere with efficient digestion and assimilation of nutrients by animals. Therefore, the improvement of the properties and characteristics of enzyme additive is an important issue. The three-dimensional structure of one of the key industrial enzymes involved in the degradation of non-starch polysaccharides — endoglucanase 2 from the filamentous fungus Penicillium verruculosum — was determined (PDB ID: 5I6S). The catalytic site of this enzyme was established. Based on the enzyme structure, it was suggested that the pH optimum of the enzyme activity can be shifted from acidic to neutral or alkaline pH values.

Perovskite-sensitized solar cells-based Ga-TiO2 nanodiatom-like photoanode: the improvement of performance by perovskite crystallinity refinement

NASA Astrophysics Data System (ADS)

Umar, Akrajas Ali; Al-She'irey, Altaf Yahya Ahmed; Rahman, Mohd Yusri Abd; Salleh, Muhamad Mat; Oyama, Munetaka

2018-05-01

The structure and crystallinity of the photoactive materials in solar cell determines the exciton formation, carrier's recombination, life-time and transportation in the devices. Here, we report that enhanced charge transportation, internal quantum efficiency and the carrier life-time can be achieved by modifying the structure, morphology of the organic perovskite thin film, enabling the improvement of the solar cell performance. The thin film structure modification was achieved via a thermal annealing in vacuum. In typical procedure, the power conversion efficiency of the PSC device can be upgraded from 0.5 to 2.9%, which is approximately 6 times increment, when the surface structure disorders are limited in the organic perovskite thin film. By optimizing the organic perovskite loading on the Ga-TiO2 diatom-like nanostructures photoanode and combining with a fine control of organic perovskite thin film structure, power conversion efficiency as high as 6.58% can be generated from the device. Electrochemical impedance spectroscopy and current-voltage analysis in the dark indicated that this process has effectively augmented the carrier life-time and limited the carrier recombination, enhancing the overall performance of the solar cell device. The preparation process and mechanism of the device performance improvement will be discussed.

Axial Structure of High-Vacuum Planar Magnetron Discharge Space

NASA Astrophysics Data System (ADS)

Miura, Tsutomu

1999-09-01

The spatial structure of high-vacuum planar magnetron discharge is theoretically investigated taking into account the electron confinement. The boundary xes of the electron confinement region depends on BA with Ea/BA as the parameter (BA: the magnetic flux density at the anode, Ea: the average electric field strength). The location at which the frequency of ionization events takes the maximum is expressed as CnNxiep (CnN: a factor related to the electron density distribution, xiep: the distance of the location from the cathode at which the ionization is most efficient). With increasing Ea and BA at a fixed Ea/BA, the density of the confined energetic electrons increases. With increasing Ea, the region where ionization is efficient shifts to the cathode side to give a high efficiency of the magnet. The boundary xes as determined by the probe method agreed with the theoretical prediction.

Structural Characteristic of the Initial Unfolded State on Refolding Determines Catalytic Efficiency of the Folded Protein in Presence of Osmolytes

PubMed Central

Warepam, Marina; Sharma, Gurumayum Suraj; Dar, Tanveer Ali; Khan, Md. Khurshid Alam; Singh, Laishram Rajendrakumar

2014-01-01

Osmolytes are low molecular weight organic molecules accumulated by organisms to assist proper protein folding, and to provide protection to the structural integrity of proteins under denaturing stress conditions. It is known that osmolyte-induced protein folding is brought by unfavorable interaction of osmolytes with the denatured/unfolded states. The interaction of osmolyte with the native state does not significantly contribute to the osmolyte-induced protein folding. We have therefore investigated if different denatured states of a protein (generated by different denaturing agents) interact differently with the osmolytes to induce protein folding. We observed that osmolyte-assisted refolding of protein obtained from heat-induced denatured state produces native molecules with higher enzyme activity than those initiated from GdmCl- or urea-induced denatured state indicating that the structural property of the initial denatured state during refolding by osmolytes determines the catalytic efficiency of the folded protein molecule. These conclusions have been reached from the systematic measurements of enzymatic kinetic parameters (K m and k cat), thermodynamic stability (T m and ΔH m) and secondary and tertiary structures of the folded native proteins obtained from refolding of various denatured states (due to heat-, urea- and GdmCl-induced denaturation) of RNase-A in the presence of various osmolytes. PMID:25313668

Sample-based synthesis of two-scale structures with anisotropy

DOE PAGES

Liu, Xingchen; Shapiro, Vadim

2017-05-19

A vast majority of natural or synthetic materials are characterized by their anisotropic properties, such as stiffness. Such anisotropy is effected by the spatial distribution of the fine-scale structure and/or anisotropy of the constituent phases at a finer scale. In design, proper control of the anisotropy may greatly enhance the efficiency and performance of synthesized structures. In this paper, we propose a sample-based two-scale structure synthesis approach that explicitly controls anisotropic effective material properties of the structure on the coarse scale by orienting sampled material neighborhoods at the fine scale. We first characterize the non-uniform orientations distribution of the samplemore » structure by showing that the principal axes of an orthotropic material may be determined by the eigenvalue decomposition of its effective stiffness tensor. Such effective stiffness tensors can be efficiently estimated based on the two-point correlation functions of the fine-scale structures. Then we synthesize the two-scale structure by rotating fine-scale structures from the sample to follow a given target orientation field. Finally, the effectiveness of the proposed approach is demonstrated through examples in both 2D and 3D.« less

Sample-based synthesis of two-scale structures with anisotropy

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

Liu, Xingchen; Shapiro, Vadim

A vast majority of natural or synthetic materials are characterized by their anisotropic properties, such as stiffness. Such anisotropy is effected by the spatial distribution of the fine-scale structure and/or anisotropy of the constituent phases at a finer scale. In design, proper control of the anisotropy may greatly enhance the efficiency and performance of synthesized structures. In this paper, we propose a sample-based two-scale structure synthesis approach that explicitly controls anisotropic effective material properties of the structure on the coarse scale by orienting sampled material neighborhoods at the fine scale. We first characterize the non-uniform orientations distribution of the samplemore » structure by showing that the principal axes of an orthotropic material may be determined by the eigenvalue decomposition of its effective stiffness tensor. Such effective stiffness tensors can be efficiently estimated based on the two-point correlation functions of the fine-scale structures. Then we synthesize the two-scale structure by rotating fine-scale structures from the sample to follow a given target orientation field. Finally, the effectiveness of the proposed approach is demonstrated through examples in both 2D and 3D.« less

The analysis of cable forces based on natural frequency

NASA Astrophysics Data System (ADS)

Suangga, Made; Hidayat, Irpan; Juliastuti; Bontan, Darwin Julius

2017-12-01

A cable is a flexible structural member that is effective at resisting tensile forces. Cables are used in a variety of structures that employ their unique characteristics to create efficient design tension members. The condition of the cable forces in the cable supported structure is an important indication of judging whether the structure is in good condition. Several methods have been developed to measure on site cable forces. Vibration technique using correlation between natural frequency and cable forces is a simple method to determine in situ cable forces, however the method need accurate information on the boundary condition, cable mass, and cable length. The natural frequency of the cable is determined using FFT (Fast Fourier Transform) Technique to the acceleration record of the cable. Based on the natural frequency obtained, the cable forces then can be determine by analytical or by finite element program. This research is focus on the vibration techniques to determine the cable forces, to understand the physical parameter effect of the cable and also modelling techniques to the natural frequency and cable forces.

NASA-UVa Light Aerospace Alloy and Structures Technology Program: Aluminum-Based Materials for High Speed Aircraft

NASA Technical Reports Server (NTRS)

Starke, E. A., Jr. (Editor)

1996-01-01

This report is concerned with 'Aluminum-Based Materials for High Speed Aircraft' which was initiated to identify the technology needs associated with advanced, low-cost aluminum base materials for use as primary structural materials. Using a reference baseline aircraft, these materials concept will be further developed and evaluated both technically and economically to determine the most attractive combinations of designs, materials, and manufacturing techniques for major structural sections of an HSCT. Once this has been accomplished, the baseline aircraft will be resized, if applicable, and performance objectives and economic evaluations made to determine aircraft operating costs. The two primary objectives of this study are: (1) to identify the most promising aluminum-based materials with respect to major structural use on the HSCT and to further develop those materials, and (2) to assess these materials through detailed trade and evaluation studies with respect to their structural efficiency on the HSCT.

Structure and Thermodynamics of Polyolefin Melts

NASA Astrophysics Data System (ADS)

Weinhold, J. D.; Curro, J. G.; Habenschuss, A.; Londono, J. D.

1997-03-01

Subtle differences in the intermolecular packing of various polyolefins can create dissimilar permeability and mixing behavior. We have used a combination of the Polymer Reference Interaction Site Model (PRISM) and Monte Carlo simulation to study the structural and thermodynamic properties of realistic models for polyolefins. Results for polyisobutylene and syndiotactic polypropylene will be presented along with comparisons to wide-angle x-ray scattering experiments and properties determined from previous studies of polyethylene and isotactic polypropylene. Our technique uses a Monte Carlo simulation on an isolated molecule to determine the polymer's intramolecular structure. With this information, PRISM theory can predict the intermolecular packing for any liquid density and/or mixture composition in a computationally efficient manner. This approach will then be used to explore the mixing behavior of these polyolefins.

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

Kurnik, Charles W.; Stoughton, Kate M.; Figueroa, Jorge

This measurement and verification (M and V) protocol provides procedures for energy service companies (ESCOs) and water efficiency service companies (WESCOs) to determine water savings as a result of water conservation measures (WCMs) in energy performance contracts associated with converting turfgrass or other water-intensive plantings to water-wise and sustainable landscapes. The water savings are determined by comparing the baseline water use to the water use after the WCM has been implemented. This protocol outlines the basic structure of the M and V plan, and details the procedures to use to determine water savings.

Experimental demonstration of plasmon enhanced energy transfer rate in NaYF4:Yb3+,Er3+ upconversion nanoparticles

PubMed Central

Lu, Dawei; Mao, Chenchen; Cho, Suehyun K.; Ahn, Sungmo; Park, Wounjhang

2016-01-01

Energy transfer upconversion (ETU) is known to be the most efficient frequency upconversion mechanism. Surface plasmon can further enhance the upconversion process, opening doors to many applications. However, ETU is a complex process involving competing transitions between multiple energy levels and it has been difficult to precisely determine the enhancement mechanisms. In this paper, we report a systematic study on the dynamics of the ETU process in NaYF4:Yb3+,Er3+ nanoparticles deposited on plasmonic nanograting structure. From the transient near-infrared photoluminescence under various excitation power densities, we observed faster energy transfer rates under stronger excitation conditions until it reached saturation where the highest internal upconversion efficiency was achieved. The experimental data were analyzed using the complete set of rate equations. The internal upconversion efficiency was found to be 56% and 36%, respectively, with and without the plasmonic nanograting. We also analyzed the transient green emission and found that it is determined by the infrared transition rate. To our knowledge, this is the first report of experimentally measured internal upconversion efficiency in plasmon enhanced upconversion material. Our work decouples the internal upconversion efficiency from the overall upconverted luminescence efficiency, allowing more targeted engineering for efficiency improvement. PMID:26739230

Efficient and accurate approach to modeling the microstructure and defect properties of LaCoO3

NASA Astrophysics Data System (ADS)

Buckeridge, J.; Taylor, F. H.; Catlow, C. R. A.

2016-04-01

Complex perovskite oxides are promising materials for cathode layers in solid oxide fuel cells. Such materials have intricate electronic, magnetic, and crystalline structures that prove challenging to model accurately. We analyze a wide range of standard density functional theory approaches to modeling a highly promising system, the perovskite LaCoO3, focusing on optimizing the Hubbard U parameter to treat the self-interaction of the B-site cation's d states, in order to determine the most appropriate method to study defect formation and the effect of spin on local structure. By calculating structural and electronic properties for different magnetic states we determine that U =4 eV for Co in LaCoO3 agrees best with available experiments. We demonstrate that the generalized gradient approximation (PBEsol +U ) is most appropriate for studying structure versus spin state, while the local density approximation (LDA +U ) is most appropriate for determining accurate energetics for defect properties.

HalX: an open-source LIMS (Laboratory Information Management System) for small- to large-scale laboratories.

PubMed

Prilusky, Jaime; Oueillet, Eric; Ulryck, Nathalie; Pajon, Anne; Bernauer, Julie; Krimm, Isabelle; Quevillon-Cheruel, Sophie; Leulliot, Nicolas; Graille, Marc; Liger, Dominique; Trésaugues, Lionel; Sussman, Joel L; Janin, Joël; van Tilbeurgh, Herman; Poupon, Anne

2005-06-01

Structural genomics aims at the establishment of a universal protein-fold dictionary through systematic structure determination either by NMR or X-ray crystallography. In order to catch up with the explosive amount of protein sequence data, the structural biology laboratories are spurred to increase the speed of the structure-determination process. To achieve this goal, high-throughput robotic approaches are increasingly used in all the steps leading from cloning to data collection and even structure interpretation is becoming more and more automatic. The progress made in these areas has begun to have a significant impact on the more 'classical' structural biology laboratories, dramatically increasing the number of individual experiments. This automation creates the need for efficient data management. Here, a new piece of software, HalX, designed as an 'electronic lab book' that aims at (i) storage and (ii) easy access and use of all experimental data is presented. This should lead to much improved management and tracking of structural genomics experimental data.

Optimal Design of Magnetic ComponentsinPlasma Cutting Power Supply

NASA Astrophysics Data System (ADS)

Jiang, J. F.; Zhu, B. R.; Zhao, W. N.; Yang, X. J.; Tang, H. J.

2017-10-01

Phase-shifted transformer and DC reactor are usually needed in chopper plasma cutting power supply. Because of high power rate, the loss of magnetic components may reach to several kilowatts, which seriously affects the conversion efficiency. Therefore, it is necessary to research and design low loss magnetic components by means of efficient magnetic materials and optimal design methods. The main task in this paper is to compare the core loss of different magnetic material, to analyze the influence of transformer structure, winding arrangement and wire structure on the characteristics of magnetic component. Then another task is to select suitable magnetic material, structure and wire in order to reduce the loss and volume of magnetic components. Based on the above outcome, the optimization design process of transformer and dc reactor are proposed in chopper plasma cutting power supply with a lot of solutions. These solutions are analyzed and compared before the determination of the optimal solution in order to reduce the volume and power loss of the two magnetic components and improve the conversion efficiency of plasma cutting power supply.

Efficiency of Cathodoluminescence Emission by Nitrogen-Vacancy Color Centers in Nanodiamonds.

PubMed

Zhang, Huiliang; Glenn, David R; Schalek, Richard; Lichtman, Jeff W; Walsworth, Ronald L

2017-06-01

Correlated electron microscopy and cathodoluminescence (CL) imaging using functionalized nanoparticles is a promising nanoscale probe of biological structure and function. Nanodiamonds (NDs) that contain CL-emitting color centers are particularly well suited for such applications. The intensity of CL emission from NDs is determined by a combination of factors, including particle size, density of color centers, efficiency of energy deposition by electrons passing through the particle, and conversion efficiency from deposited energy to CL emission. This paper reports experiments and numerical simulations that investigate the relative importance of each of these factors in determining CL emission intensity from NDs containing nitrogen-vacancy (NV) color centers. In particular, it is found that CL can be detected from NV-doped NDs with dimensions as small as ≈40 nm, although CL emission decreases significantly for smaller NDs. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Laccase from Pycnoporus cinnabarinus and phenolic compounds: can the efficiency of an enzyme mediator for delignifying kenaf pulp be predicted?

PubMed

Andreu, Glòria; Vidal, Teresa

2013-03-01

In this work, kenaf pulp was delignified by using laccase in combination with various redox mediators and the efficiency of the different laccase–mediator systems assessed in terms of the changes in pulp properties after bleaching. The oxidative ability of the individual mediators used (acetosyringone, syringaldehyde, p-coumaric acid, vanillin and actovanillone) and the laccase–mediator systems was determined by monitoring the oxidation–reduction potential (ORP) during process. The results confirmed the production of phenoxy radicals of variable reactivity and stressed the significant role of lignin structure in the enzymatic process. Although changes in ORP were correlated with the oxidative ability of the mediators, pulp properties as determined after the bleaching stage were also influenced by condensation and grafting reactions. As shown here, ORP measurements provide a first estimation of the delignification efficiency of a laccase–mediator system. Copyright © 2013 Elsevier Ltd. All rights reserved.

Diffused junction p(+)-n solar cells in bulk GaAs. II - Device characterization and modelling

NASA Technical Reports Server (NTRS)

Keeney, R.; Sundaram, L. M. G.; Rode, H.; Bhat, I.; Ghandhi, S. K.; Borrego, J. M.

1984-01-01

The photovoltaic characteristics of p(+)-n junction solar cells fabricated on bulk GaAs by an open tube diffusion technique are presented in detail. Quantum efficiency measurements were analyzed and compared to computer simulations of the cell structure in order to determine material parameters such as diffusion length, surface recombination velocity and junction depth. From the results obtained it is projected that proper optimization of the cell parameters can increase the efficiency of the cells to close to 20 percent.

L-Nitroargininium picrate

NASA Astrophysics Data System (ADS)

Apreyan, R. A.; Fleck, M.; Atanesyan, A. K.; Sukiasyan, R. P.; Petrosyan, A. M.

2015-12-01

L-Nitroargininium picrate has been obtained from an aqueous solution containing equimolar quantities of L-nitroarginine and picric acid by slow evaporation. Single crystal was grown by evaporation method. Crystal structure was determined at room temperature. The salt crystallizes in monoclinic crystal system (space group P21). Vibrational spectra and thermal properties were studied. Second harmonic generation efficiency measured by powder method is found to be four times higher than in L-nitroarginine, which in turn is ten times more efficient than KDP (KH2PO4).

Structural Mechanism behind Distinct Efficiency of Oct4/Sox2 Proteins in Differentially Spaced DNA Complexes

PubMed Central

Yesudhas, Dhanusha; Anwar, Muhammad Ayaz; Panneerselvam, Suresh; Durai, Prasannavenkatesh; Shah, Masaud; Choi, Sangdun

2016-01-01

The octamer-binding transcription factor 4 (Oct4) and sex-determining region Y (SRY)-box 2 (Sox2) proteins induce various transcriptional regulators to maintain cellular pluripotency. Most Oct4/Sox2 complexes have either 0 base pairs (Oct4/Sox20bp) or 3 base pairs (Oct4/Sox23bp) separation between their DNA-binding sites. Results from previous biochemical studies have shown that the complexes separated by 0 base pairs are associated with a higher pluripotency rate than those separated by 3 base pairs. Here, we performed molecular dynamics (MD) simulations and calculations to determine the binding free energy and per-residue free energy for the Oct4/Sox20bp and Oct4/Sox23bp complexes to identify structural differences that contribute to differences in induction rate. Our MD simulation results showed substantial differences in Oct4/Sox2 domain movements, as well as secondary-structure changes in the Oct4 linker region, suggesting a potential reason underlying the distinct efficiencies of these complexes during reprogramming. Moreover, we identified key residues and hydrogen bonds that potentially facilitate protein-protein and protein-DNA interactions, in agreement with previous experimental findings. Consequently, our results confess that differential spacing of the Oct4/Sox2 DNA binding sites can determine the magnitude of transcription of the targeted genes during reprogramming. PMID:26790000

Computational Modeling of Liquid and Gaseous Control Valves

NASA Technical Reports Server (NTRS)

Daines, Russell; Ahuja, Vineet; Hosangadi, Ashvin; Shipman, Jeremy; Moore, Arden; Sulyma, Peter

2005-01-01

In this paper computational modeling efforts undertaken at NASA Stennis Space Center in support of rocket engine component testing are discussed. Such analyses include structurally complex cryogenic liquid valves and gas valves operating at high pressures and flow rates. Basic modeling and initial successes are documented, and other issues that make valve modeling at SSC somewhat unique are also addressed. These include transient behavior, valve stall, and the determination of flow patterns in LOX valves. Hexahedral structured grids are used for valves that can be simplifies through the use of axisymmetric approximation. Hybrid unstructured methodology is used for structurally complex valves that have disparate length scales and complex flow paths that include strong swirl, local recirculation zones/secondary flow effects. Hexahedral (structured), unstructured, and hybrid meshes are compared for accuracy and computational efficiency. Accuracy is determined using verification and validation techniques.

Structure determination of helical filaments by solid-state NMR spectroscopy

PubMed Central

Ahmed, Mumdooh; Spehr, Johannes; König, Renate; Lünsdorf, Heinrich; Rand, Ulfert; Lührs, Thorsten; Ritter, Christiane

2016-01-01

The controlled formation of filamentous protein complexes plays a crucial role in many biological systems and represents an emerging paradigm in signal transduction. The mitochondrial antiviral signaling protein (MAVS) is a central signal transduction hub in innate immunity that is activated by a receptor-induced conversion into helical superstructures (filaments) assembled from its globular caspase activation and recruitment domain. Solid-state NMR (ssNMR) spectroscopy has become one of the most powerful techniques for atomic resolution structures of protein fibrils. However, for helical filaments, the determination of the correct symmetry parameters has remained a significant hurdle for any structural technique and could thus far not be precisely derived from ssNMR data. Here, we solved the atomic resolution structure of helical MAVSCARD filaments exclusively from ssNMR data. We present a generally applicable approach that systematically explores the helical symmetry space by efficient modeling of the helical structure restrained by interprotomer ssNMR distance restraints. Together with classical automated NMR structure calculation, this allowed us to faithfully determine the symmetry that defines the entire assembly. To validate our structure, we probed the protomer arrangement by solvent paramagnetic resonance enhancement, analysis of chemical shift differences relative to the solution NMR structure of the monomer, and mutagenesis. We provide detailed information on the atomic contacts that determine filament stability and describe mechanistic details on the formation of signaling-competent MAVS filaments from inactive monomers. PMID:26733681

Role of κ→λ light-chain constant-domain switch in the structure and functionality of A17 reactibody

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

Ponomarenko, Natalia; Chatziefthimiou, Spyros D.; Kurkova, Inna

2014-03-01

Catalytic antibody variants with κ and λ light-chain constant domains show differences in their crystal structures which lead to subtle changes in catalytic efficiency and thermodynamic parameters as well as in their affinity for peptide substrates. The engineering of catalytic function in antibodies requires precise information on their structure. Here, results are presented that show how the antibody domain structure affects its functionality. The previously designed organophosphate-metabolizing reactibody A17 has been re-engineered by replacing its constant κ light chain by the λ chain (A17λ), and the X-ray structure of A17λ has been determined at 1.95 Å resolution. It was foundmore » that compared with A17κ the active centre of A17λ is displaced, stabilized and made more rigid owing to interdomain interactions involving the CDR loops from the V{sub L} and V{sub H} domains. These V{sub L}/V{sub H} domains also have lower mobility, as deduced from the atomic displacement parameters of the crystal structure. The antibody elbow angle is decreased to 126° compared with 138° in A17κ. These structural differences account for the subtle changes in catalytic efficiency and thermodynamic parameters determined with two organophosphate ligands, as well as in the affinity for peptide substrates selected from a combinatorial cyclic peptide library, between the A17κ and A17λ variants. The data presented will be of interest and relevance to researchers dealing with the design of antibodies with tailor-made functions.« less

Modeling Multiple-Core Updraft Plume Rise for an Aerial Ignition Prescribed Burn by Coupling Daysmoke with a Cellular Automata Fire Model

Treesearch

G. L Achtemeier; S. L. Goodrick; Y. Liu

2012-01-01

Smoke plume rise is critically dependent on plume updraft structure. Smoke plumes from landscape burns (forest and agricultural burns) are typically structured into “sub-plumes” or multiple-core updrafts with the number of updraft cores depending on characteristics of the landscape, fire, fuels, and weather. The number of updraft cores determines the efficiency of...

Highly Enhanced Photoelectrochemical Water Oxidation Efficiency Based on Triadic Quantum Dot/Layered Double Hydroxide/BiVO 4 Photoanodes

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

Tang, Yanqun; Wang, Ruirui; Yang, Ye

2016-08-03

The water oxidation half-reaction is considered to be a bottleneck for achieving highly efficient solar-driven water splitting due to its multiproton-coupled four-electron process and sluggish kinetics. Herein, a triadic photoanode consisting of dual-sized CdTe quantum dots (QDs), Co-based layered double hydroxide (LDH) nanosheets, and BiVO4 particles, that is, QD@LDH@BiVO4, was designed. Two sets of consecutive Type-II band alignments were constructed to improve photogenerated electron-hole separation in the triadic structure. The efficient charge separation resulted in a 2-fold enhancement of the photocurrent of the QD@LDH@BiVO4 photoanode. A significantly enhanced oxidation efficiency reaching above 90% in the low bias region (i.e., Emore » < 0.8 V vs RHE) could be critical in determining the overall performance of a complete photoelectrochemical cell. The faradaic efficiency for water oxidation was almost 90%. The conduction band energy of QDs is -1.0 V more negative than that of LDH, favorable for the electron injection to LDH and enabling a more efficient hole separation. The enhanced photon-to-current conversion efficiency and improved water oxidation efficiency of the triadic structure may result from the non-negligible contribution of hot electrons or holes generated in QDs. Such a band-matching and multidimensional triadic architecture could be a promising strategy for achieving high-efficiency photoanodes by sufficiently utilizing and maximizing the functionalities of QDs.« less

Social learning strategies modify the effect of network structure on group performance.

PubMed

Barkoczi, Daniel; Galesic, Mirta

2016-10-07

The structure of communication networks is an important determinant of the capacity of teams, organizations and societies to solve policy, business and science problems. Yet, previous studies reached contradictory results about the relationship between network structure and performance, finding support for the superiority of both well-connected efficient and poorly connected inefficient network structures. Here we argue that understanding how communication networks affect group performance requires taking into consideration the social learning strategies of individual team members. We show that efficient networks outperform inefficient networks when individuals rely on conformity by copying the most frequent solution among their contacts. However, inefficient networks are superior when individuals follow the best member by copying the group member with the highest payoff. In addition, groups relying on conformity based on a small sample of others excel at complex tasks, while groups following the best member achieve greatest performance for simple tasks. Our findings reconcile contradictory results in the literature and have broad implications for the study of social learning across disciplines.

Social learning strategies modify the effect of network structure on group performance

NASA Astrophysics Data System (ADS)

Barkoczi, Daniel; Galesic, Mirta

2016-10-01

The structure of communication networks is an important determinant of the capacity of teams, organizations and societies to solve policy, business and science problems. Yet, previous studies reached contradictory results about the relationship between network structure and performance, finding support for the superiority of both well-connected efficient and poorly connected inefficient network structures. Here we argue that understanding how communication networks affect group performance requires taking into consideration the social learning strategies of individual team members. We show that efficient networks outperform inefficient networks when individuals rely on conformity by copying the most frequent solution among their contacts. However, inefficient networks are superior when individuals follow the best member by copying the group member with the highest payoff. In addition, groups relying on conformity based on a small sample of others excel at complex tasks, while groups following the best member achieve greatest performance for simple tasks. Our findings reconcile contradictory results in the literature and have broad implications for the study of social learning across disciplines.

Analysis of defect structure in silicon. Characterization of SEMIX material. Silicon sheet growth development for the large area silicon sheet task of the low-cost solar array project

NASA Technical Reports Server (NTRS)

Natesh, R.; Stringfellow, G. B.; Virkar, A. V.; Dunn, J.; Guyer, T.

1983-01-01

Statistically significant quantitative structural imperfection measurements were made on samples from ubiquitous crystalline process (UCP) Ingot 5848 - 13C. Important correlation was obtained between defect densities, cell efficiency, and diffusion length. Grain boundary substructure displayed a strong influence on the conversion efficiency of solar cells from Semix material. Quantitative microscopy measurements gave statistically significant information compared to other microanalytical techniques. A surface preparation technique to obtain proper contrast of structural defects suitable for quantimet quantitative image analyzer (QTM) analysis was perfected and is used routinely. The relationships between hole mobility and grain boundary density was determined. Mobility was measured using the van der Pauw technique, and grain boundary density was measured using quantitative microscopy technique. Mobility was found to decrease with increasing grain boundary density.

Ion acoustic solitons in an electronegative plasma with electron trapping and nonextensivity effects

NASA Astrophysics Data System (ADS)

Ali Shan, S.

2018-03-01

The impact of electron trapping and nonextensivity on the low frequency ion acoustic solitary waves in an electronegative plasma is investigated. The energy integral equation with the Sagdeev truncated approach is derived, which is then solved with the help of suitable parameters and necessary conditions to get the solitary structures. The minimum Mach (M) number needed to calculate the solitary structures is found to be varying under the impact of trapping efficiency determining factor β and entropic index q. The results have been illustrated with the help of physically acceptable parameters and the amplitude of nonlinear solitary structures is found to be modified significantly because of electron trapping efficiency β and entropic index q. This study has been made with reference to Laboratory observation, which can also be helpful in Space and astrophysical plasmas where electronegative plasmas have been reported.

Plant photosystem I design in the light of evolution.

PubMed

Amunts, Alexey; Nelson, Nathan

2009-05-13

Photosystem I (PSI) is a membrane protein complex that catalyzes sunlight-driven transmembrane electron transfer as part of the photosynthetic machinery. Photosynthetic organisms appeared on the Earth about 3.5 billion years ago and provided an essential source of potential energy for the development of life. During the course of evolution, these primordial organisms were phagocytosed by more sophisticated eukaryotic cells, resulting in the evolvement of algae and plants. Despite the extended time interval between primordial cyanobacteria and plants, PSI has retained its fundamental mechanism of sunlight conversion. Being probably the most efficient photoelectric apparatus in nature, PSI operates with a quantum efficiency close to 100%. However, adapting to different ecological niches necessitated structural changes in the PSI design. Based on the recently solved structure of plant PSI, which revealed a complex of 17 protein subunits and 178 prosthetic groups, we analyze the evolutionary development of PSI. In addition, some aspects of PSI structure determination are discussed.

Eigenmodes of Multilayer Slit Structures

NASA Astrophysics Data System (ADS)

Kovalenko, A. N.

2017-12-01

We generalize the high-efficiency numerical-analytical method of calculating the eigenmodes of a microstrip line, which was proposed in [1], to multilayer slit structures. The obtained relationships make it possible to allow for the multilayer nature of the medium on the basis of solving the electrodynamic problem for a two-layer structure. The algebraic models of a single line and coupled slit lines in a multilayer dielectric medium are constructed. The matrix elements of the system of linear algebraic equations, which is used to determine the expansion coefficients of the electric field inside the slits in a Chebyshev basis, are converted to rapidly convergent series. The constructed models allow one to use computer simulation to obtain numerical results with high speed and accuracy, regardless of the number of dielectric layers. The presented results of a numerical study of the method convergence confirm high efficiency of the method.

Catch of channel catfish with tandem-set hoop nets and gill nets in lentic systems of Nebraska

USGS Publications Warehouse

Richters, Lindsey K.; Pope, Kevin L.

2011-01-01

Twenty-six Nebraska water bodies representing two ecosystem types (small standing waters and large standing waters) were surveyed during 2008 and 2009 with tandem-set hoop nets and experimental gill nets to determine if similar trends existed in catch rates and size structures of channel catfish Ictalurus punctatus captured with these gears. Gear efficiency was assessed as the number of sets (nets) that would be required to capture 100 channel catfish given observed catch per unit effort (CPUE). Efficiency of gill nets was not correlated with efficiency of hoop nets for capturing channel catfish. Small sample sizes prohibited estimation of proportional size distributions in most surveys; in the four surveys for which sample size was sufficient to quantify length-frequency distributions of captured channel catfish, distributions differed between gears. The CPUE of channel catfish did not differ between small and large water bodies for either gear. While catch rates of hoop nets were lower than rates recorded in previous studies, this gear was more efficient than gill nets at capturing channel catfish. However, comparisons of size structure between gears may be problematic.

Surface similarity-based molecular query-retrieval

PubMed Central

Singh, Rahul

2007-01-01

Background Discerning the similarity between molecules is a challenging problem in drug discovery as well as in molecular biology. The importance of this problem is due to the fact that the biochemical characteristics of a molecule are closely related to its structure. Therefore molecular similarity is a key notion in investigations targeting exploration of molecular structural space, query-retrieval in molecular databases, and structure-activity modelling. Determining molecular similarity is related to the choice of molecular representation. Currently, representations with high descriptive power and physical relevance like 3D surface-based descriptors are available. Information from such representations is both surface-based and volumetric. However, most techniques for determining molecular similarity tend to focus on idealized 2D graph-based descriptors due to the complexity that accompanies reasoning with more elaborate representations. Results This paper addresses the problem of determining similarity when molecules are described using complex surface-based representations. It proposes an intrinsic, spherical representation that systematically maps points on a molecular surface to points on a standard coordinate system (a sphere). Molecular surface properties such as shape, field strengths, and effects due to field super-positioningcan then be captured as distributions on the surface of the sphere. Surface-based molecular similarity is subsequently determined by computing the similarity of the surface-property distributions using a novel formulation of histogram-intersection. The similarity formulation is not only sensitive to the 3D distribution of the surface properties, but is also highly efficient to compute. Conclusion The proposed method obviates the computationally expensive step of molecular pose-optimisation, can incorporate conformational variations, and facilitates highly efficient determination of similarity by directly comparing molecular surfaces and surface-based properties. Retrieval performance, applications in structure-activity modeling of complex biological properties, and comparisons with existing research and commercial methods demonstrate the validity and effectiveness of the approach. PMID:17634096

Adjusting protein graphs based on graph entropy.

PubMed

Peng, Sheng-Lung; Tsay, Yu-Wei

2014-01-01

Measuring protein structural similarity attempts to establish a relationship of equivalence between polymer structures based on their conformations. In several recent studies, researchers have explored protein-graph remodeling, instead of looking a minimum superimposition for pairwise proteins. When graphs are used to represent structured objects, the problem of measuring object similarity become one of computing the similarity between graphs. Graph theory provides an alternative perspective as well as efficiency. Once a protein graph has been created, its structural stability must be verified. Therefore, a criterion is needed to determine if a protein graph can be used for structural comparison. In this paper, we propose a measurement for protein graph remodeling based on graph entropy. We extend the concept of graph entropy to determine whether a graph is suitable for representing a protein. The experimental results suggest that when applied, graph entropy helps a conformational on protein graph modeling. Furthermore, it indirectly contributes to protein structural comparison if a protein graph is solid.

Automated structure determination of proteins with the SAIL-FLYA NMR method.

PubMed

Takeda, Mitsuhiro; Ikeya, Teppei; Güntert, Peter; Kainosho, Masatsune

2007-01-01

The labeling of proteins with stable isotopes enhances the NMR method for the determination of 3D protein structures in solution. Stereo-array isotope labeling (SAIL) provides an optimal stereospecific and regiospecific pattern of stable isotopes that yields sharpened lines, spectral simplification without loss of information, and the ability to collect rapidly and evaluate fully automatically the structural restraints required to solve a high-quality solution structure for proteins up to twice as large as those that can be analyzed using conventional methods. Here, we describe a protocol for the preparation of SAIL proteins by cell-free methods, including the preparation of S30 extract and their automated structure analysis using the FLYA algorithm and the program CYANA. Once efficient cell-free expression of the unlabeled or uniformly labeled target protein has been achieved, the NMR sample preparation of a SAIL protein can be accomplished in 3 d. A fully automated FLYA structure calculation can be completed in 1 d on a powerful computer system.

Adjusting protein graphs based on graph entropy

PubMed Central

2014-01-01

Measuring protein structural similarity attempts to establish a relationship of equivalence between polymer structures based on their conformations. In several recent studies, researchers have explored protein-graph remodeling, instead of looking a minimum superimposition for pairwise proteins. When graphs are used to represent structured objects, the problem of measuring object similarity become one of computing the similarity between graphs. Graph theory provides an alternative perspective as well as efficiency. Once a protein graph has been created, its structural stability must be verified. Therefore, a criterion is needed to determine if a protein graph can be used for structural comparison. In this paper, we propose a measurement for protein graph remodeling based on graph entropy. We extend the concept of graph entropy to determine whether a graph is suitable for representing a protein. The experimental results suggest that when applied, graph entropy helps a conformational on protein graph modeling. Furthermore, it indirectly contributes to protein structural comparison if a protein graph is solid. PMID:25474347

Efficient Tuning of Optical Properties and Morphology of Mesoscopic CdS via a Facile Route

NASA Astrophysics Data System (ADS)

Aslam, Samia; Mustafa, Faiza; Jamil, Ayesha; Abbas, Ghazanfar; Raza, Rizwan; Ahmad, Muhammad Ashfaq

2018-03-01

A facile and simple synthetic route has been employed to synthesize rod-shaped optically efficient cadmium sulfide (CdS) mesoscopic structures using high concentrations of cetyl trimethyl ammonium bromide (CTAB) as the stabilizing agent. The mesoscopic structures were characterized using x-ray diffaractometer (XRD), scanning electron microscopy, UV-visible, photoluminescence (PL), and Fourier transform and infrared (FTIR) spectroscopy. It was found that, if the concentration of CTAB is significantly higher than its critical micelle concentration, the nucleation of CdS mesoscopic structures resulted in rod-like structures. The size of the mesoscopic structures initially increased and then decreased with band gaps 2.5-2.7 eV. XRD analysis showed that the samples had a pure cubic phase confirming the particle size. The values of Urbach energy for the absorption tail states were determined and found to be in agreement with the single crystal. PL spectra showed sharp green emission peaks in the 530-nm to 560-nm wavelength range. FTIR spectra showed the adsorption mode of CTAB onto the CdS mesoscopic structures. A possible mechanism of formation of rod-shaped CdS mesoscopic structures is also elucidated.

Capillary electrophoresis, a method for the determination of nucleic acid ligands covalently attached to quantum dots representing a donor of Förster resonance energy transfer.

PubMed

Datinská, Vladimíra; Klepárník, Karel; Belšánová, Barbora; Minárik, Marek; Foret, František

2018-05-09

The synthesis and determination of the structure of a Förster resonance energy transfer probe intended for the detection of specific nucleic acid sequences are described here. The probe is based on the hybridization of oligonucleotide modified quantum dots with a fluorescently labeled nucleic acid sample resulting in changes of the fluorescence emission due to the energy transfer effect. The stoichiometry distribution of oligonucleotides conjugated to quantum dots was determined by capillary electrophoresis separation. The results indicate that one to four molecules of oligonucleotide are conjugated to the surface of a single nanoparticle. This conclusion is confirmed by the course of the dependence of Förster resonance energy transfer efficiency on the concentration of fluorescently labeled complementary single-stranded nucleic acid, showing saturation. While the energy transfer efficiency of the probe hybridized with complementary nucleic acid strands was 30%, negligible efficiency was observed with a non-complementary strands. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Some Basics for Teaching and Evaluating Energy Conservation in the Home

ERIC Educational Resources Information Center

McColl, Robert W.

1978-01-01

Examines methods for determining thermal efficiency and measuring heat loss in the home. Suggests ways to conserve energy based upon (1) climatic environment and its impact on a structure, (2) physical location of buildings and their microclimate, and (3) behavior modification of the inhabitants. (Author)

Rapid condition assessment of structural condition after a blast using state-space identification

NASA Astrophysics Data System (ADS)

Eskew, Edward; Jang, Shinae

2015-04-01

After a blast event, it is important to quickly quantify the structural damage for emergency operations. In order improve the speed, accuracy, and efficiency of condition assessments after a blast, the authors have previously performed work to develop a methodology for rapid assessment of the structural condition of a building after a blast. The method involved determining a post-event equivalent stiffness matrix using vibration measurements and a finite element (FE) model. A structural model was built for the damaged structure based on the equivalent stiffness, and inter-story drifts from the blast are determined using numerical simulations, with forces determined from the blast parameters. The inter-story drifts are then compared to blast design conditions to assess the structures damage. This method still involved engineering judgment in terms of determining significant frequencies, which can lead to error, especially with noisy measurements. In an effort to improve accuracy and automate the process, this paper will look into a similar method of rapid condition assessment using subspace state-space identification. The accuracy of the method will be tested using a benchmark structural model, as well as experimental testing. The blast damage assessments will be validated using pressure-impulse (P-I) diagrams, which present the condition limits across blast parameters. Comparisons between P-I diagrams generated using the true system parameters and equivalent parameters will show the accuracy of the rapid condition based blast assessments.

A New Method for Determining Structure Ensemble: Application to a RNA Binding Di-Domain Protein.

PubMed

Liu, Wei; Zhang, Jingfeng; Fan, Jing-Song; Tria, Giancarlo; Grüber, Gerhard; Yang, Daiwen

2016-05-10

Structure ensemble determination is the basis of understanding the structure-function relationship of a multidomain protein with weak domain-domain interactions. Paramagnetic relaxation enhancement has been proven a powerful tool in the study of structure ensembles, but there exist a number of challenges such as spin-label flexibility, domain dynamics, and overfitting. Here we propose a new (to our knowledge) method to describe structure ensembles using a minimal number of conformers. In this method, individual domains are considered rigid; the position of each spin-label conformer and the structure of each protein conformer are defined by three and six orthogonal parameters, respectively. First, the spin-label ensemble is determined by optimizing the positions and populations of spin-label conformers against intradomain paramagnetic relaxation enhancements with a genetic algorithm. Subsequently, the protein structure ensemble is optimized using a more efficient genetic algorithm-based approach and an overfitting indicator, both of which were established in this work. The method was validated using a reference ensemble with a set of conformers whose populations and structures are known. This method was also applied to study the structure ensemble of the tandem di-domain of a poly (U) binding protein. The determined ensemble was supported by small-angle x-ray scattering and nuclear magnetic resonance relaxation data. The ensemble obtained suggests an induced fit mechanism for recognition of target RNA by the protein. Copyright © 2016 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Determination of the structural phase and octahedral rotation angle in halide perovskites

NASA Astrophysics Data System (ADS)

dos Reis, Roberto; Yang, Hao; Ophus, Colin; Ercius, Peter; Bizarri, Gregory; Perrodin, Didier; Shalapska, Tetiana; Bourret, Edith; Ciston, Jim; Dahmen, Ulrich

2018-02-01

A key to the unique combination of electronic and optical properties in halide perovskite materials lies in their rich structural complexity. However, their radiation sensitive nature limits nanoscale structural characterization requiring dose efficient microscopic techniques in order to determine their structures precisely. In this work, we determine the space-group and directly image the Br halide sites of CsPbBr3, a promising material for optoelectronic applications. Based on the symmetry of high-order Laue zone reflections of convergent-beam electron diffraction, we identify the tetragonal (I4/mcm) structural phase of CsPbBr3 at cryogenic temperature. Electron ptychography provides a highly sensitive phase contrast measurement of the halide positions under low electron-dose conditions, enabling imaging of the elongated Br sites originating from the out-of-phase octahedral rotation viewed along the [001] direction of I4/mcm persisting at room temperature. The measurement of these features and comparison with simulations yield an octahedral rotation angle of 6.5°(±1.5°). The approach demonstrated here opens up opportunities for understanding the atomic scale structural phenomena applying advanced characterization tools on a wide range of radiation sensitive halide-based all-inorganic and hybrid organic-inorganic perovskites.

Analysis of electric power industry restructuring

NASA Astrophysics Data System (ADS)

Al-Agtash, Salem Yahya

1998-10-01

This thesis evaluates alternative structures of the electric power industry in a competitive environment. One structure is based on the principle of creating a mandatory power pool to foster competition and manage system economics. The structure is PoolCo (pool coordination). A second structure is based on the principle of allowing independent multilateral trading and decentralized market coordination. The structure is DecCo (decentralized coordination). The criteria I use to evaluate these two structures are: economic efficiency, system reliability and freedom of choice. Economic efficiency evaluation considers strategic behavior of individual generators as well as behavioral variations of different classes of consumers. A supply-function equilibria model is characterized for deriving bidding strategies of competing generators under PoolCo. It is shown that asymmetric equilibria can exist within the capacities of generators. An augmented Lagrangian approach is introduced to solve iteratively for global optimal operations schedules. Under DecCo, the process involves solving iteratively for system operations schedules. The schedules reflect generators strategic behavior and brokers' interactions for arranging profitable trades, allocating losses and managing network congestion. In the determination of PoolCo and DecCo operations schedules, overall costs of power generation (start-up and shut-down costs and availability of hydro electric power) as well as losses and costs of transmission network are considered. For system reliability evaluation, I examine the effect of PoolCo and DecCo operating conditions on the system security. Random component failure perturbations are generated to simulate the actual system behavior. This is done using Monte Carlo simulation. Freedom of choice evaluation accounts for schemes' beneficial opportunities and capabilities to respond to consumers expressed preferences. An IEEE 24-bus test system is used to illustrate the concepts developed for economic efficiency evaluation. The system was tested over two years time period. The results indicate 2.6684 and 2.7269 percent of efficiency loss on average for PoolCo and DecCo, respectively. These values, however, do not represent forecasts of efficiency losses of PoolCo- and DecCo-based competitive industries. Rather, they are illustrations of the efficiency losses for the given IEEE test system and based on the modeling assumptions underlying framework development.

[Correlation of codon biases and potential secondary structures with mRNA translation efficiency in unicellular organisms].

PubMed

Vladimirov, N V; Likhoshvaĭ, V A; Matushkin, Iu G

2007-01-01

Gene expression is known to correlate with degree of codon bias in many unicellular organisms. However, such correlation is absent in some organisms. Recently we demonstrated that inverted complementary repeats within coding DNA sequence must be considered for proper estimation of translation efficiency, since they may form secondary structures that obstruct ribosome movement. We have developed a program for estimation of potential coding DNA sequence expression in defined unicellular organism using its genome sequence. The program computes elongation efficiency index. Computation is based on estimation of coding DNA sequence elongation efficiency, taking into account three key factors: codon bias, average number of inverted complementary repeats, and free energy of potential stem-loop structures formed by the repeats. The influence of these factors on translation is numerically estimated. An optimal proportion of these factors is computed for each organism individually. Quantitative translational characteristics of 384 unicellular organisms (351 bacteria, 28 archaea, 5 eukaryota) have been computed using their annotated genomes from NCBI GenBank. Five potential evolutionary strategies of translational optimization have been determined among studied organisms. A considerable difference of preferred translational strategies between Bacteria and Archaea has been revealed. Significant correlations between elongation efficiency index and gene expression levels have been shown for two organisms (S. cerevisiae and H. pylori) using available microarray data. The proposed method allows to estimate numerically the coding DNA sequence translation efficiency and to optimize nucleotide composition of heterologous genes in unicellular organisms. http://www.mgs.bionet.nsc.ru/mgs/programs/eei-calculator/.

The feasibility of using magnetic nanoparticles modified as gene vector.

PubMed

Chen, D; Tang, Q; Xue, W; Wang, X

2010-06-01

To evaluate the feasibility of using magnetic nanoparticles (MNPs) as gene vector and the effect of magnetic field on efficiency of transfection. Magnetic nanoparticles were prepared by controlling some chemical reaction parameters through a partially reduction precipitation method with ferric chloride aqueous solution as precursor material. The surface of particles was modified by polyethyleneimine (PEI) agents. The appearance, the size distribution, structure and phase constitute of MNPs were characterized by Transmission electron microscope (TEM), X-ray diffraction (XRD); the potential of absorbing DNA of MNPs was analysed by electrophoresis. Transfection was determined by delivering reporter gene, PGL2-control encoding luciferase, to different cell lines using MNPs-PLL as vector. The effect of magnetic field on the efficiency of transfection was determined using Nd-Fe-B permanent magnet. Foreign gene could be delivered to various cell lines by MNPs-PLL and expressed with high efficiency but the transfection efficiency and time course varied in the different cell lines studied. Magnetic field could enhance the efficiency of transfection by 5-10 fold. MNPs- PLL can be used as a novel non-viral gene vector in vitro, which offers a basis for gene delivery in vivo.

Structure–efficiency relationships of cyclodextrin scavengers in the hydrolytic degradation of organophosphorus compounds

PubMed Central

Letort, Sophie; Bosco, Michaël; Cornelio, Benedetta; Brégier, Frédérique; Daulon, Sébastien; Gouhier, Géraldine

2017-01-01

New derivatives of cyclodextrins were prepared in order to determine the relative importance of the structural key elements involved in the degradation of organophosphorus nerve agents. To avoid a competitive inclusion between the organophosphorus substrate and the iodosobenzoate group, responsible for its degradation, the latter group had to be covalently bound to the cyclodextrin scaffold. Although the presence of the α nucleophile iodosobenzoate was a determinant in the hydrolysis process, an imidazole group was added to get a synergistic effect towards the degradation of the agents. The degradation efficiency was found to be dependent on the relative position of the heterocycle towards the reactive group as well as on the nature of the organophosphorus derivative. PMID:28382180

Substrate degradation by the proteasome: a single-molecule kinetic analysis

PubMed Central

Lu, Ying; Lee, Byung-hoon; King, Randall W; Finley, Daniel; Kirschner, Marc W

2015-01-01

To address how the configuration of conjugated ubiquitins determines the recognition of substrates by the proteasome, we analyzed the degradation kinetics of substrates with chemically defined ubiquitin configurations. Contrary to the view that a tetraubiquitin chain is the minimal signal for efficient degradation, we find that distributing the ubiquitins as diubiquitin chains provides a more efficient signal. To understand how the proteasome actually discriminates among ubiquitin configurations, we developed single-molecule assays that distinguished intermediate steps of degradation kinetically. The level of ubiquitin on a substrate drives proteasome-substrate interaction, whereas the chain structure of ubiquitin affects translocation into the axial channel on the proteasome. Together these two features largely determine the susceptibility of substrates for proteasomal degradation. PMID:25859050

Algorithms for Determining Physical Responses of Structures Under Load

NASA Technical Reports Server (NTRS)

Richards, W. Lance; Ko, William L.

2012-01-01

Ultra-efficient real-time structural monitoring algorithms have been developed to provide extensive information about the physical response of structures under load. These algorithms are driven by actual strain data to measure accurately local strains at multiple locations on the surface of a structure. Through a single point load calibration test, these structural strains are then used to calculate key physical properties of the structure at each measurement location. Such properties include the structure s flexural rigidity (the product of the structure's modulus of elasticity, and its moment of inertia) and the section modulus (the moment of inertia divided by the structure s half-depth). The resulting structural properties at each location can be used to determine the structure s bending moment, shear, and structural loads in real time while the structure is in service. The amount of structural information can be maximized through the use of highly multiplexed fiber Bragg grating technology using optical time domain reflectometry and optical frequency domain reflectometry, which can provide a local strain measurement every 10 mm on a single hair-sized optical fiber. Since local strain is used as input to the algorithms, this system serves multiple purposes of measuring strains and displacements, as well as determining structural bending moment, shear, and loads for assessing real-time structural health. The first step is to install a series of strain sensors on the structure s surface in such a way as to measure bending strains at desired locations. The next step is to perform a simple ground test calibration. For a beam of length l (see example), discretized into n sections and subjected to a tip load of P that places the beam in bending, the flexural rigidity of the beam can be experimentally determined at each measurement location x. The bending moment at each station can then be determined for any general set of loads applied during operation.

Hexagonal tungsten oxide nanoflowers as enzymatic mimetics and electrocatalysts.

PubMed

Park, Chan Yeong; Seo, Ji Min; Jo, Hongil; Park, Juhyun; Ok, Kang Min; Park, Tae Jung

2017-01-27

Tungsten oxide (WO x ) has been widely studied for versatile applications based on its photocatalytic, intrinsic catalytic, and electrocatalytic properties. Among the several nanostructures, we focused on the flower-like structures to increase the catalytic efficiency on the interface with both increased substrate interaction capacities due to their large surface area and efficient electron transportation. Therefore, improved WO x nanoflowers (WONFs) with large surface areas were developed through a simple hydrothermal method using sodium tungstate and hydrogen chloride solution at low temperature, without any additional surfactant, capping agent, or reducing agent. Structural determination and electrochemical analyses revealed that the WONFs have hexagonal Na 0.17 WO 3.085 ·0.17H 2 O structure and exhibit peroxidase-like activity, turning from colorless to blue by catalyzing the oxidation of a peroxidase substrate, such as 3,3',5,5'-tetramethylbenzidine, in the presence of H 2 O 2 . Additionally, a WONF-modified glassy carbon electrode was adopted to monitor the electrocatalytic reduction of H 2 O 2 . To verify the catalytic efficiency enhancement by the unique shape and structure of the WONFs, they were compared with calcinated WONFs, cesium WO x nanoparticles, and other peroxidase-like nanomaterials. The results indicated that the WONFs showed a low Michaelis-Menten constant (k m ), high maximal reaction velocity (v max ), and large surface area.

Structural studies of homoisoflavonoids: NMR spectroscopy, X-ray diffraction, and theoretical calculations

NASA Astrophysics Data System (ADS)

Sievänen, Elina; Toušek, Jaromír; Lunerová, Kamila; Marek, Jaromír; Jankovská, Dagmar; Dvorská, Margita; Marek, Radek

2010-08-01

In this article we present a detailed structural investigation for five homoisoflavonoids, molecules important from the pharmacological point of view. For studying the electron distribution as well as its influence on the physicochemical properties, NMR spectroscopy, X-ray diffraction, and theoretical calculations have been used. Nuclear magnetic shieldings obtained by using DFT calculations for optimized molecular geometries are correlated with the experimentally determined chemical shifts. The theoretical data are well in agreement with the experimental values. The single crystal X-ray structures of homoisoflavonoid derivatives 1, 3, and 4 have been solved. The molecular geometries and crystal packing determined by X-ray diffraction are used for characterizing the intermolecular interactions. Electron distribution is crucial for the stability of radicals and hence the antioxidant efficiency of flavonoid structures. The hydrogen bonding governs the formation of complexes of homoisoflavonoids with biological targets.

Ion-ion dynamic structure factor of warm dense mixtures

DOE PAGES

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

2015-06-25

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

Performance Validation Approach for the GTX Air-Breathing Launch Vehicle

NASA Technical Reports Server (NTRS)

Trefny, Charles J.; Roche, Joseph M.

2002-01-01

The primary objective of the GTX effort is to determine whether or not air-breathing propulsion can enable a launch vehicle to achieve orbit in a single stage. Structural weight, vehicle aerodynamics, and propulsion performance must be accurately known over the entire flight trajectory in order to make a credible assessment. Structural, aerodynamic, and propulsion parameters are strongly interdependent, which necessitates a system approach to design, evaluation, and optimization of a single-stage-to-orbit concept. The GTX reference vehicle serves this purpose, by allowing design, development, and validation of components and subsystems in a system context. The reference vehicle configuration (including propulsion) was carefully chosen so as to provide high potential for structural and volumetric efficiency, and to allow the high specific impulse of air-breathing propulsion cycles to be exploited. Minor evolution of the configuration has occurred as analytical and experimental results have become available. With this development process comes increasing validation of the weight and performance levels used in system performance determination. This paper presents an overview of the GTX reference vehicle and the approach to its performance validation. Subscale test rigs and numerical studies used to develop and validate component performance levels and unit structural weights are outlined. The sensitivity of the equivalent, effective specific impulse to key propulsion component efficiencies is presented. The role of flight demonstration in development and validation is discussed.

Production, Purification and Preliminary X-ray Crystallographic Studies of Adeno-Associated Virus Serotype 9

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

Mitchell, M.; Nam, H; Carter, A

2009-01-01

Adeno-associated virus (AAV) serotype 9, which is under development for gene-delivery applications, shows significantly enhanced capsid-associated transduction efficiency in muscle compared with other AAV serotypes. With the aim of characterizing the structural determinants of this property, the purification, crystallization and preliminary X-ray crystallographic analyses of the AAV9 viral capsid are reported. The crystals diffracted X-rays to 2.8 A resolution using synchrotron radiation and belonged to the trigonal space group P32, with unit-cell parameters a = b = 251.0, c = 640.0 A. There are three complete viral capsids in the crystal unit cell. The orientation and position of the asymmetricmore » unit capsid have been determined by molecular-replacement methods and structure determination is in progress.« less

Influence of Building Material Solution of Structures to Effectiveness of Real Estate Development

NASA Astrophysics Data System (ADS)

Somorová, Viera

2015-11-01

Real estate development is in its essence the development process characterized by a considerable dynamics. The purpose of the development process is the creation of buildings which can be either rented by future unknown users or sold in the real estate market. A first part of the paper is dedicated to the analysis of the parameters of buildings solutions considering the future operating costs in a phase of designing. Material solution of external structures is a main factor not only in determining the future operating costs but also in achieving the subsequent economic effectiveness of the real estate development. To determine the relationship between economic efficiency criteria and determine the optimal material variant of building constructions for the specific example is the aim of the second part of paper.

Turf Conversion Measurement and Verification Protocol

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

Kurnik, Charles W.; Stoughton, Kate M.; Figueroa, Jorge

This measurement and verification (M and V) protocol provides procedures for energy service companies (ESCOs) and water efficiency service companies (WESCOs) to determine water savings as a result of water conservation measures (WCMs) in energy performance contracts associated with converting turfgrass or other water-intensive plantings to water-wise and sustainable landscapes. The water savings are determined by comparing the baseline water use to the water use after the WCM has been implemented. This protocol outlines the basic structure of the M and V plan, and details the procedures to use to determine water savings.

Characterization of highly efficient heavy-ion mutagenesis in Arabidopsis thaliana.

PubMed

Kazama, Yusuke; Hirano, Tomonari; Saito, Hiroyuki; Liu, Yang; Ohbu, Sumie; Hayashi, Yoriko; Abe, Tomoko

2011-11-15

Heavy-ion mutagenesis is recognised as a powerful technology to generate new mutants, especially in higher plants. Heavy-ion beams show high linear energy transfer (LET) and thus more effectively induce DNA double-strand breaks than other mutagenic techniques. Previously, we determined the most effective heavy-ion LET (LETmax: 30.0 keV μm(-1)) for Arabidopsis mutagenesis by analysing the effect of LET on mutation induction. However, the molecular structure of mutated DNA induced by heavy ions with LETmax remains unclear. Knowledge of the structure of mutated DNA will contribute to the effective exploitation of heavy-ion beam mutagenesis. Dry Arabidopsis thaliana seeds were irradiated with carbon (C) ions with LETmax at a dose of 400 Gy and with LET of 22.5 keV μm(-1) at doses of 250 Gy or 450 Gy. The effects on mutation frequency and alteration of DNA structure were compared. To characterise the structure of mutated DNA, we screened the well-characterised mutants elongated hypocotyls (hy) and glabrous (gl) and identified mutated DNA among the resulting mutants by high-resolution melting curve, PCR and sequencing analyses. The mutation frequency induced by C ions with LETmax was two-fold higher than that with 22.5 keV μm(-1) and similar to the mutation frequency previously induced by ethyl methane sulfonate. We identified the structure of 22 mutated DNAs. Over 80% of the mutations caused by C ions with both LETs were base substitutions or deletions/insertions of less than 100 bp. The other mutations involved large rearrangements. The C ions with LETmax showed high mutation efficiency and predominantly induced base substitutions or small deletions/insertions, most of which were null mutations. These small alterations can be determined by single-nucleotide polymorphism (SNP) detection systems. Therefore, C ions with LETmax might be useful as a highly efficient reverse genetic system in conjunction with SNP detection systems, and will be beneficial for forward genetics and plant breeding.

Effect of Zn doping on structural, optical and thermal properties of CeO2 nanoparticles

NASA Astrophysics Data System (ADS)

Ramasamy, V.; Vijayalakshmi, G.

2015-09-01

The undoped and Zn doped CeO2 nanoparticles were synthesized by chemical precipitation method at room temperature. The undoped and Zn doped CeO2 nanoparticles have been characterized by X-ray powder diffraction (XRD), Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM), ultraviolet visible and photoluminescence (PL) spectroscopy, Fourier transform infrared spectroscopy (FTIR) and thermogravimetry and differential thermal analysis (TG-DTA). The cubic fluorite structures of the CeO2 nanoparticles were determined by XRD. The influence of particle size on structural parameters such as lattice parameter (a), inter planar distance (d), dislocation density (δ), microstrain (ε), lattice strain (η) and texture co-efficient (TC) were also determined. The lattice strains were determined by Williamson-Hall plot method. The effect of Zn doping with shifting of the bands were observed by UV-Vis spectroscopy and also their optical band gap were determined. The emission spectra and energy band diagram of the undoped and Zn doped samples were derived from PL spectroscopy. The structural bond vibrations of undoped and Zn doped CeO2 nanoparticles were analyzed by FTIR spectroscopy. The thermal property (weight loss and decomposition) of the sample is observed by TG-DTA curve.

Finding stability regions for preserving efficiency classification of variable returns to scale technology in data envelopment analysis

NASA Astrophysics Data System (ADS)

Zamani, P.; Borzouei, M.

2016-12-01

This paper addresses issue of sensitivity of efficiency classification of variable returns to scale (VRS) technology for enhancing the credibility of data envelopment analysis (DEA) results in practical applications when an additional decision making unit (DMU) needs to be added to the set being considered. It also develops a structured approach to assisting practitioners in making an appropriate selection of variation range for inputs and outputs of additional DMU so that this DMU be efficient and the efficiency classification of VRS technology remains unchanged. This stability region is simply specified by the concept of defining hyperplanes of production possibility set of VRS technology and the corresponding halfspaces. Furthermore, this study determines a stability region for the additional DMU within which, in addition to efficiency classification, the efficiency score of a specific inefficient DMU is preserved and also using a simulation method, a region in which some specific efficient DMUs become inefficient is provided.

Influence of porogen nature on the kinetic and potential efficiencies of divinylbenzene-based monolithic sorbents in gas chromatography

NASA Astrophysics Data System (ADS)

Korolev, A. A.; Shiryaeva, V. E.; Popova, T. P.; Kanat'eva, A. Yu.; Kurganov, A. A.

2015-02-01

It has been shown that using Poppe curves for characterization of monolithic sorbents makes it possible to optimize conditions for both the synthesis of monoliths intended for high-speed analysis and achievement of the best separation efficiency. The influence of the nature of a porogen on the kinetic efficiency of monolithic sorbents in high-pressure gas chromatography has been considered. It has been found that the nature of the porogen alcohol determines to a considerable extent the structure of the monolith and its kinetic efficiency. The sorbents prepared with the use of octanol-1 and dodecanol-1 have shown the best kinetic characteristics; however, minimal HETP values have been observed for the columns prepared using hexanol-1 as a porogen.

Methods for Determining the Optimum Design of Structures Protected from Aerodynamic Heating and Application to Typical Boost-Glide or Reentry Flight Paths

NASA Technical Reports Server (NTRS)

Harris, Robert S., Jr.; Davidson, John R.

1962-01-01

General equations are developed for the design of efficient structures protected from thermal environments typical of those encountered in boost-glide or atmospheric-reentry conditions. The method is applied to insulated heat-sink stressed-skin structures and to internally cooled insulated structures. Plates loaded in compression are treated in detail. Under limited conditions of plate buckling, high loading, and short flight periods, and for aluminum structures only, the weights of both configurations are nearly equal. Load parameters are found and are similar to those derived in previous investigations for the restricted case of a constant equilibrium temperature at the outside surface of the insulation.

SVD-aided pseudo principal-component analysis: A new method to speed up and improve determination of the optimum kinetic model from time-resolved data

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

Oang, Key Young; Yang, Cheolhee; Muniyappan, Srinivasan

Determination of the optimum kinetic model is an essential prerequisite for characterizing dynamics and mechanism of a reaction. Here, we propose a simple method, termed as singular value decomposition-aided pseudo principal-component analysis (SAPPA), to facilitate determination of the optimum kinetic model from time-resolved data by bypassing any need to examine candidate kinetic models. We demonstrate the wide applicability of SAPPA by examining three different sets of experimental time-resolved data and show that SAPPA can efficiently determine the optimum kinetic model. In addition, the results of SAPPA for both time-resolved X-ray solution scattering (TRXSS) and transient absorption (TA) data of themore » same protein reveal that global structural changes of protein, which is probed by TRXSS, may occur more slowly than local structural changes around the chromophore, which is probed by TA spectroscopy.« less

Purely Structural Protein Scoring Functions Using Support Vector Machine and Ensemble Learning.

PubMed

Mirzaei, Shokoufeh; Sidi, Tomer; Keasar, Chen; Crivelli, Silvia

2016-08-24

The function of a protein is determined by its structure, which creates a need for efficient methods of protein structure determination to advance scientific and medical research. Because current experimental structure determination methods carry a high price tag, computational predictions are highly desirable. Given a protein sequence, computational methods produce numerous 3D structures known as decoys. However, selection of the best quality decoys is challenging as the end users can handle only a few ones. Therefore, scoring functions are central to decoy selection. They combine measurable features into a single number indicator of decoy quality. Unfortunately, current scoring functions do not consistently select the best decoys. Machine learning techniques offer great potential to improve decoy scoring. This paper presents two machine-learning based scoring functions to predict the quality of proteins structures, i.e., the similarity between the predicted structure and the experimental one without knowing the latter. We use different metrics to compare these scoring functions against three state-of-the-art scores. This is a first attempt at comparing different scoring functions using the same non-redundant dataset for training and testing and the same features. The results show that adding informative features may be more significant than the method used.

A technique for determining the deuterium/hydrogen contrast map in neutron macromolecular crystallography.

PubMed

Chatake, Toshiyuki; Fujiwara, Satoru

2016-01-01

A difference in the neutron scattering length between hydrogen and deuterium leads to a high density contrast in neutron Fourier maps. In this study, a technique for determining the deuterium/hydrogen (D/H) contrast map in neutron macromolecular crystallography is developed and evaluated using ribonuclease A. The contrast map between the D2O-solvent and H2O-solvent crystals is calculated in real space, rather than in reciprocal space as performed in previous neutron D/H contrast crystallography. The present technique can thus utilize all of the amplitudes of the neutron structure factors for both D2O-solvent and H2O-solvent crystals. The neutron D/H contrast maps clearly demonstrate the powerful detectability of H/D exchange in proteins. In fact, alternative protonation states and alternative conformations of hydroxyl groups are observed at medium resolution (1.8 Å). Moreover, water molecules can be categorized into three types according to their tendency towards rotational disorder. These results directly indicate improvement in the neutron crystal structure analysis. This technique is suitable for incorporation into the standard structure-determination process used in neutron protein crystallography; consequently, more precise and efficient determination of the D-atom positions is possible using a combination of this D/H contrast technique and standard neutron structure-determination protocols.

A simple and efficient alternative to implementing systematic random sampling in stereological designs without a motorized microscope stage.

PubMed

Melvin, Neal R; Poda, Daniel; Sutherland, Robert J

2007-10-01

When properly applied, stereology is a very robust and efficient method to quantify a variety of parameters from biological material. A common sampling strategy in stereology is systematic random sampling, which involves choosing a random sampling [corrected] start point outside the structure of interest, and sampling relevant objects at [corrected] sites that are placed at pre-determined, equidistant intervals. This has proven to be a very efficient sampling strategy, and is used widely in stereological designs. At the microscopic level, this is most often achieved through the use of a motorized stage that facilitates the systematic random stepping across the structure of interest. Here, we report a simple, precise and cost-effective software-based alternative to accomplishing systematic random sampling under the microscope. We believe that this approach will facilitate the use of stereological designs that employ systematic random sampling in laboratories that lack the resources to acquire costly, fully automated systems.

Efficient iteration in data-parallel programs with irregular and dynamically distributed data structures

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

Littlefield, R.J.

1990-02-01

To implement an efficient data-parallel program on a non-shared memory MIMD multicomputer, data and computations must be properly partitioned to achieve good load balance and locality of reference. Programs with irregular data reference patterns often require irregular partitions. Although good partitions may be easy to determine, they can be difficult or impossible to implement in programming languages that provide only regular data distributions, such as blocked or cyclic arrays. We are developing Onyx, a programming system that provides a shared memory model of distributed data structures and extends the concept of data distribution to include irregular and dynamic distributions. Thismore » provides a powerful means to specify irregular partitions. Perhaps surprisingly, programs using it can also execute efficiently. In this paper, we describe and evaluate the Onyx implementation of a model problem that repeatedly executes an irregular but fixed data reference pattern. On an NCUBE hypercube, the speed of the Onyx implementation is comparable to that of carefully handwritten message-passing code.« less

Effects of crystal structure and composition on the photocatalytic performance of Ta-O-N functional materials.

PubMed

Liu, Qing-Lu; Zhao, Zong-Yan; Yi, Jian-Hong

2018-05-07

For photocatalytic applications, the response of a material to the solar spectrum and its redox capabilities are two important factors determined by the band gap and band edge position of the electronic structure of the material. The crystal structure and composition of the photocatalyst are fundamental for determining the above factors. In this article, we examine the functional material Ta-O-N as an example of how to discuss relationships among these factors in detail with the use of theoretical calculations. To explore how the crystal structure and composition influence the photocatalytic performance, two groups of Ta-O-N materials were considered: the first group included ε-Ta 2 O 5 , TaON, and Ta 3 N 5 ; the second group included β-Ta 2 O 5 , δ-Ta 2 O 5 , ε-Ta 2 O 5 , and amorphous-Ta 2 O 5 . Calculation results indicated that the band gap and band edge position are determined by interactions between the atomic core and valence electrons, the overlap of valence electronic states, and the localization of valence states. Ta 3 N 5 and TaON are suitable candidates for efficient photocatalysts owing to their photocatalytic water-splitting ability and good utilization efficiency of solar energy. δ-Ta 2 O 5 has a strong oxidation potential and a band gap suitable for absorbing visible light. Thus, it can be applied to photocatalytic degradation of most pollutants. Although a-Ta 2 O 5 , ε-Ta 2 O 5 , and β-Ta 2 O 5 cannot be directly used as photocatalysts, they can still be applied to modify conventional Ta-O-N photocatalysts, owing to their similar composition and structure. These calculation results will be helpful as reference data for analyzing the photocatalytic performance of more complicated Ta-O-N functional materials. On the basis of these findings, one could design novel Ta-O-N functional materials for specific photocatalytic applications by tuning the composition and crystal structure.

Relationship between Structural Characteristics of Activated Carbons and Their Concentrating Efficiency with Respect to Nitroorganics.

PubMed

Leboda, R.; Gun'ko, V. M.; Tomaszewski, W.; Trznadel, B. J.

2001-07-15

The relationships between structural properties of activated microporous, micro-mesoporous, mesoporous, and graphitized carbons determined on the basis of nitrogen adsorption at 77.4 K and the efficiency of concentrating (solid-phase extraction (SPE) technique) several nitroorganic compounds from polar solvents were investigated. Microporosity, mesoporosity, fractality, and other characteristics of adsorbents were analyzed to evaluate the dependence of the effectiveness of the SPE technique with respect to nitrate esters, cyclic nitroamines, and nitroaromatics on the origin and texture of carbons. The values of the free energy of solvation and dipole moment of nitroorganic compounds in polar liquids computed with the SM5.42/PM3 method with consideration of geometry relaxation in solution were utilized to elucidate features of their concentration of carbon adsorbents. Copyright 2001 Academic Press.

Computational modeling of electrically conductive networks formed by graphene nanoplatelet-carbon nanotube hybrid particles

NASA Astrophysics Data System (ADS)

Mora, A.; Han, F.; Lubineau, G.

2018-04-01

One strategy to ensure that nanofiller networks in a polymer composite percolate at low volume fractions is to promote segregation. In a segregated structure, the concentration of nanofillers is kept low in some regions of the sample. In turn, the concentration in the remaining regions is much higher than the average concentration of the sample. This selective placement of the nanofillers ensures percolation at low average concentration. One original strategy to promote segregation is by tuning the shape of the nanofillers. We use a computational approach to study the conductive networks formed by hybrid particles obtained by growing carbon nanotubes (CNTs) on graphene nanoplatelets (GNPs). The objective of this study is (1) to show that the higher electrical conductivity of these composites is due to the hybrid particles forming a segregated structure and (2) to understand which parameters defining the hybrid particles determine the efficiency of the segregation. We construct a microstructure to observe the conducting paths and determine whether a segregated structure has indeed been formed inside the composite. A measure of efficiency is presented based on the fraction of nanofillers that contribute to the conductive network. Then, the efficiency of the hybrid-particle networks is compared to those of three other networks of carbon-based nanofillers in which no hybrid particles are used: only CNTs, only GNPs, and a mix of CNTs and GNPs. Finally, some parameters of the hybrid particle are studied: the CNT density on the GNPs, and the CNT and GNP geometries. We also present recommendations for the further improvement of a composite’s conductivity based on these parameters.

Robust, high-throughput solution structural analyses by small angle X-ray scattering (SAXS)

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

Hura, Greg L.; Menon, Angeli L.; Hammel, Michal

2009-07-20

We present an efficient pipeline enabling high-throughput analysis of protein structure in solution with small angle X-ray scattering (SAXS). Our SAXS pipeline combines automated sample handling of microliter volumes, temperature and anaerobic control, rapid data collection and data analysis, and couples structural analysis with automated archiving. We subjected 50 representative proteins, mostly from Pyrococcus furiosus, to this pipeline and found that 30 were multimeric structures in solution. SAXS analysis allowed us to distinguish aggregated and unfolded proteins, define global structural parameters and oligomeric states for most samples, identify shapes and similar structures for 25 unknown structures, and determine envelopes formore » 41 proteins. We believe that high-throughput SAXS is an enabling technology that may change the way that structural genomics research is done.« less

An adaptive cubature formula for efficient reliability assessment of nonlinear structural dynamic systems

NASA Astrophysics Data System (ADS)

Xu, Jun; Kong, Fan

2018-05-01

Extreme value distribution (EVD) evaluation is a critical topic in reliability analysis of nonlinear structural dynamic systems. In this paper, a new method is proposed to obtain the EVD. The maximum entropy method (MEM) with fractional moments as constraints is employed to derive the entire range of EVD. Then, an adaptive cubature formula is proposed for fractional moments assessment involved in MEM, which is closely related to the efficiency and accuracy for reliability analysis. Three point sets, which include a total of 2d2 + 1 integration points in the dimension d, are generated in the proposed formula. In this regard, the efficiency of the proposed formula is ensured. Besides, a "free" parameter is introduced, which makes the proposed formula adaptive with the dimension. The "free" parameter is determined by arranging one point set adjacent to the boundary of the hyper-sphere which contains the bulk of total probability. In this regard, the tail distribution may be better reproduced and the fractional moments could be evaluated with accuracy. Finally, the proposed method is applied to a ten-storey shear frame structure under seismic excitations, which exhibits strong nonlinearity. The numerical results demonstrate the efficacy of the proposed method.

Resolution of ab initio shapes determined from small-angle scattering.

PubMed

Tuukkanen, Anne T; Kleywegt, Gerard J; Svergun, Dmitri I

2016-11-01

Spatial resolution is an important characteristic of structural models, and the authors of structures determined by X-ray crystallography or electron cryo-microscopy always provide the resolution upon publication and deposition. Small-angle scattering of X-rays or neutrons (SAS) has recently become a mainstream structural method providing the overall three-dimensional structures of proteins, nucleic acids and complexes in solution. However, no quantitative resolution measure is available for SAS-derived models, which significantly hampers their validation and further use. Here, a method is derived for resolution assessment for ab initio shape reconstruction from scattering data. The inherent variability of the ab initio shapes is utilized and it is demonstrated how their average Fourier shell correlation function is related to the model resolution. The method is validated against simulated data for proteins with known high-resolution structures and its efficiency is demonstrated in applications to experimental data. It is proposed that henceforth the resolution be reported in publications and depositions of ab initio SAS models.

Resolution of ab initio shapes determined from small-angle scattering

PubMed Central

Tuukkanen, Anne T.; Kleywegt, Gerard J.; Svergun, Dmitri I.

2016-01-01

Spatial resolution is an important characteristic of structural models, and the authors of structures determined by X-ray crystallography or electron cryo-microscopy always provide the resolution upon publication and deposition. Small-angle scattering of X-rays or neutrons (SAS) has recently become a mainstream structural method providing the overall three-dimensional structures of proteins, nucleic acids and complexes in solution. However, no quantitative resolution measure is available for SAS-derived models, which significantly hampers their validation and further use. Here, a method is derived for resolution assessment for ab initio shape reconstruction from scattering data. The inherent variability of the ab initio shapes is utilized and it is demonstrated how their average Fourier shell correlation function is related to the model resolution. The method is validated against simulated data for proteins with known high-resolution structures and its efficiency is demonstrated in applications to experimental data. It is proposed that henceforth the resolution be reported in publications and depositions of ab initio SAS models. PMID:27840683

Protein Structure Determination by Assembling Super-Secondary Structure Motifs Using Pseudocontact Shifts.

PubMed

Pilla, Kala Bharath; Otting, Gottfried; Huber, Thomas

2017-03-07

Computational and nuclear magnetic resonance hybrid approaches provide efficient tools for 3D structure determination of small proteins, but currently available algorithms struggle to perform with larger proteins. Here we demonstrate a new computational algorithm that assembles the 3D structure of a protein from its constituent super-secondary structural motifs (Smotifs) with the help of pseudocontact shift (PCS) restraints for backbone amide protons, where the PCSs are produced from different metal centers. The algorithm, DINGO-PCS (3D assembly of Individual Smotifs to Near-native Geometry as Orchestrated by PCSs), employs the PCSs to recognize, orient, and assemble the constituent Smotifs of the target protein without any other experimental data or computational force fields. Using a universal Smotif database, the DINGO-PCS algorithm exhaustively enumerates any given Smotif. We benchmarked the program against ten different protein targets ranging from 100 to 220 residues with different topologies. For nine of these targets, the method was able to identify near-native Smotifs. Copyright © 2017 Elsevier Ltd. All rights reserved.

Determination of the fine structure constant based on BLOCH oscillations of ultracold atoms in a vertical optical lattice.

PubMed

Cladé, Pierre; de Mirandes, Estefania; Cadoret, Malo; Guellati-Khélifa, Saïda; Schwob, Catherine; Nez, François; Julien, Lucile; Biraben, François

2006-01-27

We report an accurate measurement of the recoil velocity of 87Rb atoms based on Bloch oscillations in a vertical accelerated optical lattice. We transfer about 900 recoil momenta with an efficiency of 99.97% per recoil. A set of 72 measurements of the recoil velocity, each one with a relative uncertainty of about 33 ppb in 20 min integration time, leads to a determination of the fine structure constant with a statistical relative uncertainty of 4.4 ppb. The detailed analysis of the different systematic errors yields to a relative uncertainty of 6.7 ppb. The deduced value of alpha-1 is 137.035 998 78(91).

Use of Structure as a Basis for Abstraction in Air Traffic Control

NASA Technical Reports Server (NTRS)

Davison, Hayley J.; Hansman, R. John

2004-01-01

The safety and efficiency of the air traffic control domain is highly dependent on the capabilities and limitations of its human controllers. Past research has indicated that structure provided by the airspace and procedures could aid in simplifying the controllers cognitive tasks. In this paper, observations, interviews, voice command data analyses, and radar analyses were conducted at the Boston Terminal Route Control (TRACON) facility to determine if there was evidence of controllers using structure to simplify their cognitive processes. The data suggest that controllers do use structure-based abstractions to simplify their cognitive processes, particularly the projection task. How structure simplifies the projection task and the implications of understanding the benefits structure provides to the projection task was discussed.

Characteristics Of Cenospheres

NASA Technical Reports Server (NTRS)

Clayton, Richard M.; Back, Lloyd H.

1989-01-01

Studies conducted to determine structure and composition of cenospheres. Burn more slowly than original fuel, contribute to deposits, high-temperature corrosion, emissions of particles, and reduced efficiency of combustion in oil-fired furnaces and boilers, accounting 3 percent of original fuel in droplets. Contributes to efforts to burn fuel oil more completely to avoid deleterious effects of incomplete combustion.

Characterization of prototype secondary lithium battery

NASA Technical Reports Server (NTRS)

Somoano, R.

1980-01-01

The performance characteristics of ambient temperature secondary lithium batteries were determined through continuous cycle tests with periodic current and voltage measurements. Cycle life of the lithium anode was found to be an important problem area as was the formation of dentrite breakage and subsequent shorting. Energy density was increased by using more efficient cathode structures.

Efficiently Exploring Multilevel Data with Recursive Partitioning

ERIC Educational Resources Information Center

Martin, Daniel P.; von Oertzen, Timo; Rimm-Kaufman, Sara E.

2015-01-01

There is an increasing number of datasets with many participants, variables, or both, in education and other fields that often deal with large, multilevel data structures. Once initial confirmatory hypotheses are exhausted, it can be difficult to determine how best to explore the dataset to discover hidden relationships that could help to inform…

Managerial and Organizational Determinants of Efficiency in Research Teams (Social Sciences)

DTIC Science & Technology

1984-05-01

useful, if they study another language or even if they study quite different phenomena such as food habits or family structure. One can say that some...One of them started in 1940 and became active immediately after the Second World War. It is really the heart of Franch ethnology, affiliated with both

28 percent efficient GaAs concentrator solar cells

NASA Technical Reports Server (NTRS)

Macmillan, H. F.; Hamaker, H. C.; Kaminar, N. R.; Kuryla, M. S.; Ladle Ristow, M.

1988-01-01

AlGaAs/GaAs heteroface solar concentrator cells which exhibit efficiencies in excess of 27 percent at high solar concentrations (over 400 suns, AM1.5D, 100 mW/sq cm) have been fabricated with both n/p and p/n configurations. The best n/p cell achieved an efficiency of 28.1 percent around 400 suns, and the best p/n cell achieved an efficiency of 27.5 percent around 1000 suns. The high performance of these GaAs concentrator cells compared to earlier high-efficiency cells was due to improved control of the metal-organic chemical vapor deposition growth conditions and improved cell fabrication procedures (gridline definition and edge passivation). The design parameters of the solar cell structures and optimized grid pattern were determined with a realistic computer modeling program. An evaluation of the device characteristics and a discussion of future GaAs concentrator cell development are presented.

Crystal Structure of an Ammonia-Permeable Aquaporin

PubMed Central

Kirscht, Andreas; Kaptan, Shreyas S.; Bienert, Gerd Patrick; Chaumont, François; Nissen, Poul; de Groot, Bert L.; Kjellbom, Per; Gourdon, Pontus; Johanson, Urban

2016-01-01

Aquaporins of the TIP subfamily (Tonoplast Intrinsic Proteins) have been suggested to facilitate permeation of water and ammonia across the vacuolar membrane of plants, allowing the vacuole to efficiently sequester ammonium ions and counteract cytosolic fluctuations of ammonia. Here, we report the structure determined at 1.18 Å resolution from twinned crystals of Arabidopsis thaliana aquaporin AtTIP2;1 and confirm water and ammonia permeability of the purified protein reconstituted in proteoliposomes as further substantiated by molecular dynamics simulations. The structure of AtTIP2;1 reveals an extended selectivity filter with the conserved arginine of the filter adopting a unique unpredicted position. The relatively wide pore and the polar nature of the selectivity filter clarify the ammonia permeability. By mutational studies, we show that the identified determinants in the extended selectivity filter region are sufficient to convert a strictly water-specific human aquaporin into an AtTIP2;1-like ammonia channel. A flexible histidine and a novel water-filled side pore are speculated to deprotonate ammonium ions, thereby possibly increasing permeation of ammonia. The molecular understanding of how aquaporins facilitate ammonia flux across membranes could potentially be used to modulate ammonia losses over the plasma membrane to the atmosphere, e.g., during photorespiration, and thereby to modify the nitrogen use efficiency of plants. PMID:27028365

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.

Biochemical and Structural Analysis of an Eis Family Aminoglycoside Acetyltransferase from Bacillus anthracis

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

Green, Keith D.; Biswas, Tapan; Chang, Changsoo

Proteins from the enhanced intracellular survival (Eis) family are versatile acetyltransferases that acetylate amines at multiple positions of several aminoglycosides (AGs). Their upregulation confers drug resistance. Homologues of Eis are present in diverse bacteria, including many pathogens. Eis from Mycobacterium tuberculosis (Eis_Mtb) has been well characterized. In this study, we explored the AG specificity and catalytic efficiency of the Eis family protein from Bacillus anthracis (Eis_Ban). Kinetic analysis of specificity and catalytic efficiency of acetylation of six AGs indicates that Eis_Ban displays significant differences from Eis_Mtb in both substrate binding and catalytic efficiency. The number of acetylated amines was alsomore » different for several AGs, indicating a distinct regiospecificity of Eis_Ban. Furthermore, most recently identified inhibitors of Eis_Mtb did not inhibit Eis_Ban, underscoring the differences between these two enzymes. To explain these differences, we determined an Eis_Ban crystal structure. The comparison of the crystal structures of Eis_Ban and Eis_Mtb demonstrates that critical residues lining their respective substrate binding pockets differ substantially, explaining their distinct specificities. Our results suggest that acetyltransferases of the Eis family evolved divergently to garner distinct specificities while conserving catalytic efficiency, possibly to counter distinct chemical challenges. The unique specificity features of these enzymes can be utilized as tools for developing AGs with novel modifications and help guide specific AG treatments to avoid Eis-mediated resistance.« less

Protein classification using sequential pattern mining.

PubMed

Exarchos, Themis P; Papaloukas, Costas; Lampros, Christos; Fotiadis, Dimitrios I

2006-01-01

Protein classification in terms of fold recognition can be employed to determine the structural and functional properties of a newly discovered protein. In this work sequential pattern mining (SPM) is utilized for sequence-based fold recognition. One of the most efficient SPM algorithms, cSPADE, is employed for protein primary structure analysis. Then a classifier uses the extracted sequential patterns for classifying proteins of unknown structure in the appropriate fold category. The proposed methodology exhibited an overall accuracy of 36% in a multi-class problem of 17 candidate categories. The classification performance reaches up to 65% when the three most probable protein folds are considered.

Determination of the temperature field of shell structures

NASA Astrophysics Data System (ADS)

Rodionov, N. G.

1986-10-01

A stationary heat conduction problem is formulated for the case of shell structures, such as those found in gas-turbine and jet engines. A two-dimensional elliptic differential equation of stationary heat conduction is obtained which allows, in an approximate manner, for temperature changes along a third variable, i.e., the shell thickness. The two-dimensional problem is reduced to a series of one-dimensional problems which are then solved using efficient difference schemes. The approach proposed here is illustrated by a specific example.

Evolution or revolution? New committee to play key role in determining pace of change at CMA

PubMed Central

Rafuse, Jill

1995-01-01

The CMA's relationship with its provincial and territorial divisions, affiliate societies and Canada's 60 000 physicians is under the microscope as a newly formed Committee on Structure prepares a white paper on organization and governance options. The document, which will soon be circulated for discussion and feedback, will lead to recommendations for a revitalized structure to make the CMA a more efficient organization that is more responsive to members' needs. Imagesp96-a

Field Evaluation of Four Novel Roof Designs for Energy-Efficient Manufactured Homes

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

Levy, E.; Dentz, J.; Ansanelli, E.

2015-12-03

"9A five-bay roof test structure was built, instrumented and monitored in an effort to determine through field testing and analysis the relative contributions of select technologies toward reducing energy use in new manufactured homes. The roof structure in Jamestown, California was designed to examine how differences in roof construction impact space conditioning loads, wood moisture content and attic humidity levels. Conclusions are drawn from the data on the relative energy and moisture performance of various configurations of vented and sealed attics.

Field Evaluation of Four Novel Roof Designs for Energy-Efficient Manufactured Homes

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

Levy, E.; Dentz, J.; Ansanelli, E.

2015-12-01

A five-bay roof test structure was built, instrumented and monitored in an effort to determine through field testing and analysis the relative contributions of select technologies toward reducing energy use in new manufactured homes. The roof structure in Jamestown, California was designed to examine how differences in roof construction impact space conditioning loads, wood moisture content and attic humidity levels. Conclusions are drawn from the data on the relative energy and moisture performance of various configurations of vented and sealed attics.

New method for determining central axial orientation of flux rope embedded within current sheet using multipoint measurements

NASA Astrophysics Data System (ADS)

Li, ZhaoYu; Chen, Tao; Yan, GuangQing

2016-10-01

A new method for determining the central axial orientation of a two-dimensional coherent magnetic flux rope (MFR) via multipoint analysis of the magnetic-field structure is developed. The method is devised under the following geometrical assumptions: (1) on its cross section, the structure is left-right symmetric; (2) the projected structure velocity is vertical to the line of symmetry. The two conditions can be naturally satisfied for cylindrical MFRs and are expected to be satisfied for MFRs that are flattened within current sheets. The model test demonstrates that, for determining the axial orientation of such structures, the new method is more efficient and reliable than traditional techniques such as minimum-variance analysis of the magnetic field, Grad-Shafranov (GS) reconstruction, and the more recent method based on the cylindrically symmetric assumption. A total of five flux transfer events observed by Cluster are studied using the proposed approach, and the application results indicate that the observed structures, regardless of their actual physical properties, fit the assumed geometrical model well. For these events, the inferred axial orientations are all in excellent agreement with those obtained using the multi-GS reconstruction technique.

Exploring behavioural determinants relating to health professional reporting of medication errors: a qualitative study using the Theoretical Domains Framework.

PubMed

Alqubaisi, Mai; Tonna, Antonella; Strath, Alison; Stewart, Derek

2016-07-01

Effective and efficient medication reporting processes are essential in promoting patient safety. Few qualitative studies have explored reporting of medication errors by health professionals, and none have made reference to behavioural theories. The objective was to describe and understand the behavioural determinants of health professional reporting of medication errors in the United Arab Emirates (UAE). This was a qualitative study comprising face-to-face, semi-structured interviews within three major medical/surgical hospitals of Abu Dhabi, the UAE. Health professionals were sampled purposively in strata of profession and years of experience. The semi-structured interview schedule focused on behavioural determinants around medication error reporting, facilitators, barriers and experiences. The Theoretical Domains Framework (TDF; a framework of theories of behaviour change) was used as a coding framework. Ethical approval was obtained from a UK university and all participating hospital ethics committees. Data saturation was achieved after interviewing ten nurses, ten pharmacists and nine physicians. Whilst it appeared that patient safety and organisational improvement goals and intentions were behavioural determinants which facilitated reporting, there were key determinants which deterred reporting. These included the beliefs of the consequences of reporting (lack of any feedback following reporting and impacting professional reputation, relationships and career progression), emotions (fear and worry) and issues related to the environmental context (time taken to report). These key behavioural determinants which negatively impact error reporting can facilitate the development of an intervention, centring on organisational safety and reporting culture, to enhance reporting effectiveness and efficiency.

SPDE/SPRE final summary report

NASA Technical Reports Server (NTRS)

Dochat, George

1993-01-01

Mechanical Technology Incorporated (MTI) performed acceptance testing on the Space Power Research Engine (SPRE), which demonstrated satisfactory operation and sufficient reliability for delivery to NASA Lewis Research Center. The unit produced 13.5 kW PV power with an efficiency of 22 percent versus design goals of 28.8 kW PV power and efficiency of 28 percent. Maximum electric power was only 8 kWe due to lower alternator efficiency. One of the major shortcomings of the SPRE was linear alternator efficiency, which was only 70 percent compared to a design value of 90 percent. It was determined from static tests that the major cause for the efficiency shortfall was the location of the magnetic structure surrounding the linear alternator. Testing of an alternator configuration without a surrounding magnetic structure on a linear dynamometer confirmed earlier static test results. Linear alternator efficiency improved from 70 percent to over 90 percent. Testing of the MTI SPRE was also performed with hydrodynamic bearings and achieved full-stroke, stable operation. This testing indicated that hydrodynamic bearings may be useful in free piston Stirling engines. An important factor in achieving stable operation at design stroke was isolating a portion of the bearing length from the engine pressure variations. In addition, the heat pipe heater head design indicates that integration of a Stirling engine with a heat source can be performed via heat pipes. This design provides a baseline against which alternative designs can be measured.

The Modulation of Crustal Magmatic Systems by Tectonic Forcing

NASA Astrophysics Data System (ADS)

Karakas, O.; Dufek, J.

2010-12-01

The amount, location and residence time of melt in the crust significantly impacts crustal structure and influences the composition, frequency, and volume of eruptive products. In this study, we develop a two dimensional model that simulates the response of the crust to prolonged mantle-derived intrusions in arc environments. The domain includes the entire crustal section and upper mantle and focuses on the evolving thermal structure due to intrusions and external tectonic forcing. Magmatic intrusion into the crust can be accommodated by extension or thickening of the crust or some combination of both mechanisms. Additionally, external tectonic forcing can generate thicker crustal sections, while tectonic extension can significantly thin the crust. We monitor the thermal response, melt fraction and surface heat flux for different tectonic conditions and melt flux from the mantle. The amount of crustal melt versus fractionated primary mantle melts present in the crustal column helps determine crustal structure and growth through time. We express the amount of crustal melting in terms of an efficiency; we define the melting efficiency as the ratio of the melted volume of crustal material to the volume of melt expected from a strict enthalpy balance as explained by Dufek and Bergantz (2005). Melting efficiencies are less than 1 in real systems because heat diffuses to sections of the crust that never melt. In general, thick crust and crust experiencing extended compressional regimes results in an increased melting efficiency; and thin crust and crust with high extension rates have lower efficiency. In most settings, maximum efficiencies are less than 0.05-0.10. We also observe that with a geophysically estimated flux, the mantle-derived magma bodies build up isolated magma pods that are distributed in the crust. One of the aspects of this work is to monitor the location and size of these magma chambers in the crustal column. We further investigate the rheological, stress and pre-existing structure control on the longevity of the individual magmatic systems.

Reducing Vehicle Weight and Improving U.S. Energy Efficiency Using Integrated Computational Materials Engineering

NASA Astrophysics Data System (ADS)

Joost, William J.

2012-09-01

Transportation accounts for approximately 28% of U.S. energy consumption with the majority of transportation energy derived from petroleum sources. Many technologies such as vehicle electrification, advanced combustion, and advanced fuels can reduce transportation energy consumption by improving the efficiency of cars and trucks. Lightweight materials are another important technology that can improve passenger vehicle fuel efficiency by 6-8% for each 10% reduction in weight while also making electric and alternative vehicles more competitive. Despite the opportunities for improved efficiency, widespread deployment of lightweight materials for automotive structures is hampered by technology gaps most often associated with performance, manufacturability, and cost. In this report, the impact of reduced vehicle weight on energy efficiency is discussed with a particular emphasis on quantitative relationships determined by several researchers. The most promising lightweight materials systems are described along with a brief review of the most significant technical barriers to their implementation. For each material system, the development of accurate material models is critical to support simulation-intensive processing and structural design for vehicles; improved models also contribute to an integrated computational materials engineering (ICME) approach for addressing technical barriers and accelerating deployment. The value of computational techniques is described by considering recent ICME and computational materials science success stories with an emphasis on applying problem-specific methods.

Conformational Aspects of the O-acetylation of C-tetra(phenyl)calixpyrogallol[4]arene.

PubMed

Casas-Hinestroza, José Luis; Maldonado, Mauricio

2018-05-20

Reaction between pyrogallol and benzaldehyde results in a conformational mixture of C- tetra(phenyl)pyrogallol[4]arene (crown and chair). The conformer mixture was separated using crystallization procedures and the structures were determined using FTIR, ¹H-NMR, and 13 C-NMR. O -acetylation of C- tetra(phenyl)pyrogallol[4]arene (chair) with acetic anhydride, in pyridine results in the formation of dodecaacetyl-tetra(phenyl)pyrogallol[4]arene. The structure was determined using ¹H-NMR and 13 C-NMR finding that the product maintains the conformation of the starting conformer. On the other hand, the O -acetylation reaction of C- tetra(phenyl)pirogallol[4]arene (crown) under same conditions proceeded efficiently, and its structure was determined using ¹H-NMR and 13 C-NMR. Dynamic ¹H-NMR of acetylated pyrogallolarene was studied by means of variable temperature in DMSO- d ₆ solution, and it revealed that two conformers are formed in the solution. Boat conformations for acetylated pyrogallolarene showed a slow interconversion at room temperature.

Determinants of residential electricity consumption: Using smart meter data to examine the effect of climate, building characteristics, appliance stock, and occupants' behavior

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

Kavousian, A; Rajagopal, R; Fischer, M

2013-06-15

We propose a method to examine structural and behavioral determinants of residential electricity consumption, by developing separate models for daily maximum (peak) and minimum (idle) consumption. We apply our method on a data set of 1628 households' electricity consumption. The results show that weather, location and floor area are among the most important determinants of residential electricity consumption. In addition to these variables, number of refrigerators and entertainment devices (e.g., VCRs) are among the most important determinants of daily minimum consumption, while number of occupants and high-consumption appliances such as electric water heaters are the most significant determinants of dailymore » maximum consumption. Installing double-pane windows and energy-efficient lights helped to reduce consumption, as did the energy-conscious use of electric heater. Acknowledging climate change as a motivation to save energy showed correlation with lower electricity consumption. Households with individuals over 55 or between 19 and 35 years old recorded lower electricity consumption, while pet owners showed higher consumption. Contrary to some previous studies, we observed no significant correlation between electricity consumption and income level, home ownership, or building age. Some otherwise energy-efficient features such as energy-efficient appliances, programmable thermostats, and insulation were correlated with slight increase in electricity consumption. (C) 2013 Elsevier Ltd. All rights reserved.« less

GaN-based LEDs with a high light extraction composite surface structure fabricated by a modified YAG laser lift-off technology and the patterned sapphire substrates

NASA Astrophysics Data System (ADS)

Sun, Yongjian; Trieu, Simeon; Yu, Tongjun; Chen, Zhizhong; Qi, Shengli; Tian, Pengfei; Deng, Junjing; Jin, Xiaoming; Zhang, Guoyi

2011-08-01

Vertical structure LEDs have been fabricated with a novel light extraction composite surface structure composed of a micron grating and nano-structure. The composite surface structure was generated by using a modified YAG laser lift-off technique, separating the wafers from cone-shaped patterned sapphire substrates. LEDs thus fabricated showed the light output power increase about 1.7-2.5 times when compared with conventional vertical structure LEDs grown on plane sapphire substrates. A three-dimensional finite difference time domain method was used to simulate this new kind of LED device. It was determined that nano-structures in composite surface patterns play a key role in the improvement of light extraction efficiency of LEDs.

Precise detection of chromosomal translocation or inversion breakpoints by whole-genome sequencing.

PubMed

Suzuki, Toshifumi; Tsurusaki, Yoshinori; Nakashima, Mitsuko; Miyake, Noriko; Saitsu, Hirotomo; Takeda, Satoru; Matsumoto, Naomichi

2014-12-01

Structural variations (SVs), including translocations, inversions, deletions and duplications, are potentially associated with Mendelian diseases and contiguous gene syndromes. Determination of SV-related breakpoints at the nucleotide level is important to reveal the genetic causes for diseases. Whole-genome sequencing (WGS) by next-generation sequencers is expected to determine structural abnormalities more directly and efficiently than conventional methods. In this study, 14 SVs (9 balanced translocations, 1 inversion and 4 microdeletions) in 9 patients were analyzed by WGS with a shallow (5 × ) to moderate read coverage (20 × ). Among 28 breakpoints (as each SV has two breakpoints), 19 SV breakpoints had been determined previously at the nucleotide level by any other methods and 9 were uncharacterized. BreakDancer and Integrative Genomics Viewer determined 20 breakpoints (16 translocation, 2 inversion and 2 deletion breakpoints), but did not detect 8 breakpoints (2 translocation and 6 deletion breakpoints). These data indicate the efficacy of WGS for the precise determination of translocation and inversion breakpoints.

Quantum many-body effects in x-ray spectra efficiently computed using a basic graph algorithm

NASA Astrophysics Data System (ADS)

Liang, Yufeng; Prendergast, David

2018-05-01

The growing interest in using x-ray spectroscopy for refined materials characterization calls for an accurate electronic-structure theory to interpret the x-ray near-edge fine structure. In this work, we propose an efficient and unified framework to describe all the many-electron processes in a Fermi liquid after a sudden perturbation (such as a core hole). This problem has been visited by the Mahan-Noziéres-De Dominicis (MND) theory, but it is intractable to implement various Feynman diagrams within first-principles calculations. Here, we adopt a nondiagrammatic approach and treat all the many-electron processes in the MND theory on an equal footing. Starting from a recently introduced determinant formalism [Phys. Rev. Lett. 118, 096402 (2017), 10.1103/PhysRevLett.118.096402], we exploit the linear dependence of determinants describing different final states involved in the spectral calculations. An elementary graph algorithm, breadth-first search, can be used to quickly identify the important determinants for shaping the spectrum, which avoids the need to evaluate a great number of vanishingly small terms. This search algorithm is performed over the tree-structure of the many-body expansion, which mimics a path-finding process. We demonstrate that the determinantal approach is computationally inexpensive even for obtaining x-ray spectra of extended systems. Using Kohn-Sham orbitals from two self-consistent fields (ground and core-excited state) as input for constructing the determinants, the calculated x-ray spectra for a number of transition metal oxides are in good agreement with experiments. Many-electron aspects beyond the Bethe-Salpeter equation, as captured by this approach, are also discussed, such as shakeup excitations and many-body wave function overlap considered in Anderson's orthogonality catastrophe.

Head space solid phase microextraction based on nano-structured lead dioxide: application to the speciation of volatile organoselenium in environmental and biological samples.

PubMed

Ghasemi, Ensieh; Farahani, Hadi

2012-10-05

A novel and efficient speciation method based on the nano-structured lead dioxide as stationary phase of head space solid phase microextraction combined with gas chromatography mass spectrometry (GC-MS) was developed for the determination of volatile organoselenium compounds (dimethylselenide (DMSe) and dimethyldiselenide (DMDSe)) in different biological and environmental samples. PbO(2) particles with a diameter in the range of 50-70 nm have been grown on platinum wire via elechtrochemical deposition. The effect of different variables on the extraction efficiency was studied simultaneously using an experimental design. The variables of interest in the HS-SPME were condition of coating preparation, desorption time, stirring rate, desorption temperature, ionic strength, time and temperature of extraction. A Plackett-Burman design was performed for screening in order to determine the significant variables affecting the extraction efficiency. Then, the significant factors were optimized by a Box-Behnken design (BBD) and the response surface equations were derived. The detection limit and relative standard deviation (RSD) (n=5, c=50 μgL(-1)) for DMSe were 16 ngL(-1) and 4.3%, respectively. They were also obtained for DMDSe as 11ngL(-1) and 4.6%, respectively. The developed technique was found to be applicable to spiked environmental and biological samples. Copyright © 2012 Elsevier B.V. All rights reserved.

Parameterized Finite Element Modeling and Buckling Analysis of Six Typical Composite Grid Cylindrical Shells

NASA Astrophysics Data System (ADS)

Lai, Changliang; Wang, Junbiao; Liu, Chuang

2014-10-01

Six typical composite grid cylindrical shells are constructed by superimposing three basic types of ribs. Then buckling behavior and structural efficiency of these shells are analyzed under axial compression, pure bending, torsion and transverse bending by finite element (FE) models. The FE models are created by a parametrical FE modeling approach that defines FE models with original natural twisted geometry and orients cross-sections of beam elements exactly. And the approach is parameterized and coded by Patran Command Language (PCL). The demonstrations of FE modeling indicate the program enables efficient generation of FE models and facilitates parametric studies and design of grid shells. Using the program, the effects of helical angles on the buckling behavior of six typical grid cylindrical shells are determined. The results of these studies indicate that the triangle grid and rotated triangle grid cylindrical shell are more efficient than others under axial compression and pure bending, whereas under torsion and transverse bending, the hexagon grid cylindrical shell is most efficient. Additionally, buckling mode shapes are compared and provide an understanding of composite grid cylindrical shells that is useful in preliminary design of such structures.

Dynamic switching enables efficient bacterial colonization in flow.

PubMed

Kannan, Anerudh; Yang, Zhenbin; Kim, Minyoung Kevin; Stone, Howard A; Siryaporn, Albert

2018-05-22

Bacteria colonize environments that contain networks of moving fluids, including digestive pathways, blood vasculature in animals, and the xylem and phloem networks in plants. In these flow networks, bacteria form distinct biofilm structures that have an important role in pathogenesis. The physical mechanisms that determine the spatial organization of bacteria in flow are not understood. Here, we show that the bacterium P. aeruginosa colonizes flow networks using a cyclical process that consists of surface attachment, upstream movement, detachment, movement with the bulk flow, and surface reattachment. This process, which we have termed dynamic switching, distributes bacterial subpopulations upstream and downstream in flow through two phases: movement on surfaces and cellular movement via the bulk. The model equations that describe dynamic switching are identical to those that describe dynamic instability, a process that enables microtubules in eukaryotic cells to search space efficiently to capture chromosomes. Our results show that dynamic switching enables bacteria to explore flow networks efficiently, which maximizes dispersal and colonization and establishes the organizational structure of biofilms. A number of eukaryotic and mammalian cells also exhibit movement in two phases in flow, which suggests that dynamic switching is a modality that enables efficient dispersal for a broad range of cell types.

Monitoring in inline storage sewers for stormwater treatment to determine efficiencies.

PubMed

Frehmann, T; Mietzel, T; Kutzner, R; Spengler, B; Geiger, W F

2004-01-01

A special structure of combined sewer overflow tanks is the inline storage sewer with downstream discharge (SKU). This layout has the advantage that besides the sewer system, no other structures are required for storm water treatment. Consequently only very little space is required and compared to combined sewer overflow tanks, there is an enormous potential in reducing costs during construction. To investigate the efficiency of an inline storage sewer, a monitoring station was established in Dortmund-Scharnhorst, Germany. The monitoring station was in operation for a period of 2.5 years. Within this period water samples were taken during a total of 20 discharge events. Besides the complete hydraulic data collection, seven water samplers took more than 5,000 water samples during dry and wet weather. This adds up to a total of more than 20,000 individual lab analyses. The average of the total efficiency for the SKU-West is 86%. 29% of this efficiency can be attributed to the throttle flow. The remaining 57% can be divided into a part of 48% that can be attributed to the process storage and 9% that can be attributed to sedimentation and erosion process.

Synthesis of Pt@TiO2@CNTs Hierarchical Structure Catalyst by Atomic Layer Deposition and Their Photocatalytic and Photoelectrochemical Activity.

PubMed

Liao, Shih-Yun; Yang, Ya-Chu; Huang, Sheng-Hsin; Gan, Jon-Yiew

2017-04-29

Pt@TiO2@CNTs hierarchical structures were prepared by first functionalizing carbon nanotubes (CNTs) with nitric acid at 140 °C. Coating of TiO2 particles on the CNTs at 300 °C was then conducted by atomic layer deposition (ALD). After the TiO2@CNTs structure was fabricated, Pt particles were deposited on the TiO2 surface as co-catalyst by plasma-enhanced ALD. The saturated deposition rates of TiO2 on a-CNTs were 1.5 Å/cycle and 0.4 Å/cycle for substrate-enhanced process and linear process, respectively. The saturated deposition rate of Pt on TiO2 was 0.39 Å/cycle. The photocatalytic activities of Pt@TiO2@CNTs hierarchical structures were higher than those without Pt co-catalyst. The particle size of Pt on TiO2@CNTs was a key factor to determine the efficiency of methylene blue (MB) degradation. The Pt@TiO2@CNTs of 2.41 ± 0.27 nm exhibited the best efficiency of MB degradation.

Synthesis of Pt@TiO2@CNTs Hierarchical Structure Catalyst by Atomic Layer Deposition and Their Photocatalytic and Photoelectrochemical Activity

PubMed Central

Liao, Shih-Yun; Yang, Ya-Chu; Huang, Sheng-Hsin; Gan, Jon-Yiew

2017-01-01

Pt@TiO2@CNTs hierarchical structures were prepared by first functionalizing carbon nanotubes (CNTs) with nitric acid at 140 °C. Coating of TiO2 particles on the CNTs at 300 °C was then conducted by atomic layer deposition (ALD). After the TiO2@CNTs structure was fabricated, Pt particles were deposited on the TiO2 surface as co-catalyst by plasma-enhanced ALD. The saturated deposition rates of TiO2 on a-CNTs were 1.5 Å/cycle and 0.4 Å/cycle for substrate-enhanced process and linear process, respectively. The saturated deposition rate of Pt on TiO2 was 0.39 Å/cycle. The photocatalytic activities of Pt@TiO2@CNTs hierarchical structures were higher than those without Pt co-catalyst. The particle size of Pt on TiO2@CNTs was a key factor to determine the efficiency of methylene blue (MB) degradation. The Pt@TiO2@CNTs of 2.41 ± 0.27 nm exhibited the best efficiency of MB degradation. PMID:28468248

ATOMIC RESOLUTION CRYO ELECTRON MICROSCOPY OF MACROMOLECULAR COMPLEXES

PubMed Central

ZHOU, Z. HONG

2013-01-01

Single-particle cryo electron microscopy (cryoEM) is a technique for determining three-dimensional (3D) structures from projection images of molecular complexes preserved in their “native,” noncrystalline state. Recently, atomic or near-atomic resolution structures of several viruses and protein assemblies have been determined by single-particle cryoEM, allowing ab initio atomic model building by following the amino acid side chains or nucleic acid bases identifiable in their cryoEM density maps. In particular, these cryoEM structures have revealed extended arms contributing to molecular interactions that are otherwise not resolved by the conventional structural method of X-ray crystallography at similar resolutions. High-resolution cryoEM requires careful consideration of a number of factors, including proper sample preparation to ensure structural homogeneity, optimal configuration of electron imaging conditions to record high-resolution cryoEM images, accurate determination of image parameters to correct image distortions, efficient refinement and computation to reconstruct a 3D density map, and finally appropriate choice of modeling tools to construct atomic models for functional interpretation. This progress illustrates the power of cryoEM and ushers it into the arsenal of structural biology, alongside conventional techniques of X-ray crystallography and NMR, as a major tool (and sometimes the preferred one) for the studies of molecular interactions in supramolecular assemblies or machines. PMID:21501817

Determination of the structural phase and octahedral rotation angle in halide perovskites

DOE PAGES

dos Reis, Roberto; Yang, Hao; Ophus, Colin; ...

2018-02-12

A key to the unique combination of electronic and optical properties in halide perovskite materials lies in their rich structural complexity. However, their radiation sensitive nature limits nanoscale structural characterization requiring dose efficient microscopic techniques in order to determine their structures precisely. In this work, we determine the space-group and directly image the Br halide sites of CsPbBr 3, a promising material for optoelectronic applications. Based on the symmetry of high-order Laue zone reflections of convergent-beam electron diffraction, we identify the tetragonal (I4/mcm) structural phase of CsPbBr 3 at cryogenic temperature. Electron ptychography provides a highly sensitive phase contrast measurementmore » of the halide positions under low electron-dose conditions, enabling imaging of the elongated Br sites originating from the out-of-phase octahedral rotation viewed along the [001] direction of I4/mcm persisting at room temperature. The measurement of these features and comparison with simulations yield an octahedral rotation angle of 6.5°(±1.5°). Finally, the approach demonstrated here opens up opportunities for understanding the atomic scale structural phenomena applying advanced characterization tools on a wide range of radiation sensitive halide-based all-inorganic and hybrid organic-inorganic perovskites.« less

A theoretical analysis of the current-voltage characteristics of solar cells. [and their energy conversion efficiency

NASA Technical Reports Server (NTRS)

Dunbar, P. M.; Hauser, J. R.

1976-01-01

Various mechanisms which limit the conversion efficiency of silicon solar cells were studied. The effects of changes in solar cell geometry such as layer thickness on performance were examined. The effects of various antireflecting layers were also examined. It was found that any single film antireflecting layer results in a significant surface loss of photons. The use of surface texturing techniques or low loss antireflecting layers can enhance by several percentage points the conversion efficiency of silicon cells. The basic differences between n(+)-p-p(+) and p(+)-n-n(+) cells are treated. A significant part of the study was devoted to the importance of surface region lifetime and heavy doping effects on efficiency. Heavy doping bandgap reduction effects are enhanced by low surface layer lifetimes, and conversely, the reduction in solar cell efficiency due to low surface layer lifetime is further enhanced by heavy doping effects. A series of computer studies is reported which seeks to determine the best cell structure and doping levels for maximum efficiency.

Analysis of damaging process and crack propagation

NASA Astrophysics Data System (ADS)

Semenski, D.; Wolf, H.; Božić, Ž.

2010-06-01

Supervising and health monitoring of structures can assess the actual state of existing structures after initial loading or in the state of operation. Structural life management requires the integration of design and analysis, materials behavior and structural testing, as given for several examples. Procedure of survey of structural elements and criteria for their selection must be strongly defined as it is for the offshore gas platforms. Numerical analysis of dynamic loading is shown for the Aeolian vibrations of overhead transmission line conductors. Since the damper’s efficiency strongly depends on its position, the procedure of determining the optimum position of the damper is described. The optical method of caustics is established in isotropic materials for determination of the stress intensity factors (SIFs) of the cracks in deformed structures and is advantageously improved for the application to fiberreinforced composites. A procedure for simulation of crack propagation for multiple cracks was introduced and SIFs have been calculated by using finite element method. Crack growth of a single crack or a periodical array of cracks initiated at the stiffeners in a stiffened panel has been investigated.

Light-extraction enhancement for light-emitting diodes: a firefly-inspired structure refined by the genetic algorithm

NASA Astrophysics Data System (ADS)

Bay, Annick; Mayer, Alexandre

2014-09-01

The efficiency of light-emitting diodes (LED) has increased significantly over the past few years, but the overall efficiency is still limited by total internal reflections due to the high dielectric-constant contrast between the incident and emergent media. The bioluminescent organ of fireflies gave incentive for light-extraction enhance-ment studies. A specific factory-roof shaped structure was shown, by means of light-propagation simulations and measurements, to enhance light extraction significantly. In order to achieve a similar effect for light-emitting diodes, the structure needs to be adapted to the specific set-up of LEDs. In this context simulations were carried out to determine the best geometrical parameters. In the present work, the search for a geometry that maximizes the extraction of light has been conducted by using a genetic algorithm. The idealized structure considered previously was generalized to a broader variety of shapes. The genetic algorithm makes it possible to search simultaneously over a wider range of parameters. It is also significantly less time-consuming than the previous approach that was based on a systematic scan on parameters. The results of the genetic algorithm show that (1) the calculations can be performed in a smaller amount of time and (2) the light extraction can be enhanced even more significantly by using optimal parameters determined by the genetic algorithm for the generalized structure. The combination of the genetic algorithm with the Rigorous Coupled Waves Analysis method constitutes a strong simulation tool, which provides us with adapted designs for enhancing light extraction from light-emitting diodes.

A benchmarking method to measure dietary absorption efficiency of chemicals by fish.

PubMed

Xiao, Ruiyang; Adolfsson-Erici, Margaretha; Åkerman, Gun; McLachlan, Michael S; MacLeod, Matthew

2013-12-01

Understanding the dietary absorption efficiency of chemicals in the gastrointestinal tract of fish is important from both a scientific and a regulatory point of view. However, reported fish absorption efficiencies for well-studied chemicals are highly variable. In the present study, the authors developed and exploited an internal chemical benchmarking method that has the potential to reduce uncertainty and variability and, thus, to improve the precision of measurements of fish absorption efficiency. The authors applied the benchmarking method to measure the gross absorption efficiency for 15 chemicals with a wide range of physicochemical properties and structures. They selected 2,2',5,6'-tetrachlorobiphenyl (PCB53) and decabromodiphenyl ethane as absorbable and nonabsorbable benchmarks, respectively. Quantities of chemicals determined in fish were benchmarked to the fraction of PCB53 recovered in fish, and quantities of chemicals determined in feces were benchmarked to the fraction of decabromodiphenyl ethane recovered in feces. The performance of the benchmarking procedure was evaluated based on the recovery of the test chemicals and precision of absorption efficiency from repeated tests. Benchmarking did not improve the precision of the measurements; after benchmarking, however, the median recovery for 15 chemicals was 106%, and variability of recoveries was reduced compared with before benchmarking, suggesting that benchmarking could account for incomplete extraction of chemical in fish and incomplete collection of feces from different tests. © 2013 SETAC.

Fragmenting networks by targeting collective influencers at a mesoscopic level.

PubMed

Kobayashi, Teruyoshi; Masuda, Naoki

2016-11-25

A practical approach to protecting networks against epidemic processes such as spreading of infectious diseases, malware, and harmful viral information is to remove some influential nodes beforehand to fragment the network into small components. Because determining the optimal order to remove nodes is a computationally hard problem, various approximate algorithms have been proposed to efficiently fragment networks by sequential node removal. Morone and Makse proposed an algorithm employing the non-backtracking matrix of given networks, which outperforms various existing algorithms. In fact, many empirical networks have community structure, compromising the assumption of local tree-like structure on which the original algorithm is based. We develop an immunization algorithm by synergistically combining the Morone-Makse algorithm and coarse graining of the network in which we regard a community as a supernode. In this way, we aim to identify nodes that connect different communities at a reasonable computational cost. The proposed algorithm works more efficiently than the Morone-Makse and other algorithms on networks with community structure.

Fragmenting networks by targeting collective influencers at a mesoscopic level

NASA Astrophysics Data System (ADS)

Kobayashi, Teruyoshi; Masuda, Naoki

2016-11-01

A practical approach to protecting networks against epidemic processes such as spreading of infectious diseases, malware, and harmful viral information is to remove some influential nodes beforehand to fragment the network into small components. Because determining the optimal order to remove nodes is a computationally hard problem, various approximate algorithms have been proposed to efficiently fragment networks by sequential node removal. Morone and Makse proposed an algorithm employing the non-backtracking matrix of given networks, which outperforms various existing algorithms. In fact, many empirical networks have community structure, compromising the assumption of local tree-like structure on which the original algorithm is based. We develop an immunization algorithm by synergistically combining the Morone-Makse algorithm and coarse graining of the network in which we regard a community as a supernode. In this way, we aim to identify nodes that connect different communities at a reasonable computational cost. The proposed algorithm works more efficiently than the Morone-Makse and other algorithms on networks with community structure.

Fragmenting networks by targeting collective influencers at a mesoscopic level

PubMed Central

Kobayashi, Teruyoshi; Masuda, Naoki

2016-01-01

A practical approach to protecting networks against epidemic processes such as spreading of infectious diseases, malware, and harmful viral information is to remove some influential nodes beforehand to fragment the network into small components. Because determining the optimal order to remove nodes is a computationally hard problem, various approximate algorithms have been proposed to efficiently fragment networks by sequential node removal. Morone and Makse proposed an algorithm employing the non-backtracking matrix of given networks, which outperforms various existing algorithms. In fact, many empirical networks have community structure, compromising the assumption of local tree-like structure on which the original algorithm is based. We develop an immunization algorithm by synergistically combining the Morone-Makse algorithm and coarse graining of the network in which we regard a community as a supernode. In this way, we aim to identify nodes that connect different communities at a reasonable computational cost. The proposed algorithm works more efficiently than the Morone-Makse and other algorithms on networks with community structure. PMID:27886251

System-wide organization of actin cytoskeleton determines organelle transport in hypocotyl plant cells

PubMed Central

Nowak, Jacqueline; Ivakov, Alexander; Somssich, Marc; Persson, Staffan; Nikoloski, Zoran

2017-01-01

The actin cytoskeleton is an essential intracellular filamentous structure that underpins cellular transport and cytoplasmic streaming in plant cells. However, the system-level properties of actin-based cellular trafficking remain tenuous, largely due to the inability to quantify key features of the actin cytoskeleton. Here, we developed an automated image-based, network-driven framework to accurately segment and quantify actin cytoskeletal structures and Golgi transport. We show that the actin cytoskeleton in both growing and elongated hypocotyl cells has structural properties facilitating efficient transport. Our findings suggest that the erratic movement of Golgi is a stable cellular phenomenon that might optimize distribution efficiency of cell material. Moreover, we demonstrate that Golgi transport in hypocotyl cells can be accurately predicted from the actin network topology alone. Thus, our framework provides quantitative evidence for system-wide coordination of cellular transport in plant cells and can be readily applied to investigate cytoskeletal organization and transport in other organisms. PMID:28655850

Temperature Effects in Varactors and Multipliers

NASA Technical Reports Server (NTRS)

East, J.; Mehdi, Imran

2001-01-01

Varactor diode multipliers are a critical part of many THz measurement systems. The power and efficiencies of these devices limit the available power for THz sources. Varactor operation is determined by the physics of the varactor device and a careful doping profile design is needed to optimize the performance. Higher doped devices are limited by junction breakdown and lower doped structures are limited by current saturation. Higher doped structures typically have higher efficiencies and lower doped structures typically have higher powers at the same operating frequency and impedance level. However, the device material properties are also a function of the operating temperature. Recent experimental evidence has shown that the power output of a multiplier can be improved by cooling the device. We have used a particle Monte Carlo simulation to investigate the temperature dependent velocity vs. electric field in GaAs. This information was then included in a nonlinear device circuit simulator to predict multiplier performance for various temperatures and device designs. This paper will describe the results of this analysis of temperature dependent multiplier operation.

Impact of oxytetracycline and bacterial bioaugmentation on the efficiency and microbial community structure of a pesticide-degrading biomixture.

PubMed

Castro-Gutiérrez, Víctor; Masís-Mora, Mario; Carazo-Rojas, Elizabeth; Mora-López, Marielos; Rodríguez-Rodríguez, Carlos E

2018-04-01

An experimental study evaluating the effect of bioaugmentation and antibiotic (oxytetracycline) application on pesticide degradation and microbial community structure of a biomixture used in a biopurification system (BPR) was conducted. The bioaugmentation employed a carbofuran-degrading bacterial consortium. The non-bioaugmented biomixture showed excellent performance for removal of atrazine (t 1/2 : 9.9 days), carbendazim (t 1/2 : 3.0 days), carbofuran (t 1/2 : 2.8 days), and metalaxyl (t 1/2 : 2.7 days). Neither the addition of oxytetracycline nor bioaugmentation affected the efficiency of pesticide removal or microbial community (bacterial and fungal) structure, as determined by DGGE analysis. Instead, biomixture aging was mainly responsible for microbial population shifts. Even though the bioaugmentation did not enhance the biomixtures' performance, this matrix showed a high capability to sustain initial stresses related to antibiotic addition; therefore, simultaneous elimination of this particular mixture of pesticides together with oxytetracycline residues is not discouraged.

Efficiently computing and deriving topological relation matrices between complex regions with broad boundaries

NASA Astrophysics Data System (ADS)

Du, Shihong; Guo, Luo; Wang, Qiao; Qin, Qimin

The extended 9-intersection matrix is used to formalize topological relations between uncertain regions while it is designed to satisfy the requirements at a concept level, and to deal with the complex regions with broad boundaries (CBBRs) as a whole without considering their hierarchical structures. In contrast to simple regions with broad boundaries, CBBRs have complex hierarchical structures. Therefore, it is necessary to take into account the complex hierarchical structure and to represent the topological relations between all regions in CBBRs as a relation matrix, rather than using the extended 9-intersection matrix to determine topological relations. In this study, a tree model is first used to represent the intrinsic configuration of CBBRs hierarchically. Then, the reasoning tables are presented for deriving topological relations between child, parent and sibling regions from the relations between two given regions in CBBRs. Finally, based on the reasoning, efficient methods are proposed to compute and derive the topological relation matrix. The proposed methods can be incorporated into spatial databases to facilitate geometric-oriented applications.

A broadband gyrotron backward-wave oscillator with tapered interaction structure and magnetic field

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

Li, G. D.; Chang, P. C.; Chiang, W. Y.

2015-11-15

The gyro-monotron and gyrotron backward-wave oscillator (gyro-BWO) are the two oscillator versions of gyrotrons. While serving different functions, they are also radically different in the RF field formation mechanisms. The gyro-monotron RF field profile is essentially fixed by the resonant interaction structure, while the gyro-BWO possesses an extra degree of freedom in that the axial RF field profile is self-determined by the beam-wave interaction in a waveguide structure. The present study examines ways to utilize the latter feature for bandwidth broadening with a tapered magnetic field, while also employing a tapered waveguide to enhance the interaction efficiency. We begin withmore » a mode competition analysis, which suggests the theoretical feasibility of broadband frequency tuning in single-mode operation. It is then shown in theory that, by controlling the RF field profile with an up- or down-tapered magnetic field, the gyro-BWO is capable of efficient operation with a much improved tunable bandwidth.« less

Conformational Dynamics of Titin PEVK Explored with FRET Spectroscopy

PubMed Central

Huber, Tamás; Grama, László; Hetényi, Csaba; Schay, Gusztáv; Fülöp, Lívia; Penke, Botond; Kellermayer, Miklós S.Z.

2012-01-01

The proline-, glutamate-, valine-, and lysine-rich (PEVK) domain of the giant muscle protein titin is thought to be an intrinsically unstructured random-coil segment. Various observations suggest, however, that the domain may not be completely devoid of internal interactions and structural features. To test the validity of random polymer models for PEVK, we determined the mean end-to-end distances of an 11- and a 21-residue synthetic PEVK peptide, calculated from the efficiency of the fluorescence resonance energy transfer (FRET) between an N-terminal intrinsic tryptophan donor and a synthetically added C-terminal IAEDANS acceptor obtained in steady-state and time-resolved experiments. We find that the contour-length scaling of mean end-to-end distance deviates from predictions of a purely statistical polymer chain. Furthermore, the addition of guanidine hydrochloride decreased, whereas the addition of salt increased the FRET efficiency, pointing at the disruption of structure-stabilizing interactions. Increasing temperature between 10 and 50°C increased the normalized FRET efficiency in both peptides but with different trajectories, indicating that their elasticity and conformational stability are different. Simulations suggest that whereas the short PEVK peptide displays an overall random structure, the long PEVK peptide retains residual, loose helical configurations. Transitions in the local structure and dynamics of the PEVK domain may play a role in the modulation of passive muscle mechanics. PMID:23062340

Enhancing multi-spot structured illumination microscopy with fluorescence difference

NASA Astrophysics Data System (ADS)

Ward, Edward N.; Torkelsen, Frida H.; Pal, Robert

2018-03-01

Structured illumination microscopy is a super-resolution technique used extensively in biological research. However, this technique is limited in the maximum possible resolution increase. Here we report the results of simulations of a novel enhanced multi-spot structured illumination technique. This method combines the super-resolution technique of difference microscopy with structured illumination deconvolution. Initial results give at minimum a 1.4-fold increase in resolution over conventional structured illumination in a low-noise environment. This new technique also has the potential to be expanded to further enhance axial resolution with three-dimensional difference microscopy. The requirement for precise pattern determination in this technique also led to the development of a new pattern estimation algorithm which proved more efficient and reliable than other methods tested.

An Evaluation of Organizational and Experience Factors Affecting the Perceived Transfer of U.S. Air Force Basic Combat Skills Training

DTIC Science & Technology

2007-03-01

to determine the most efficient way to perform a task (Gibson, Ivancevich , Donnelly & Konopaske, 2006). In a series of articles published in 1959...Gibson, J. L., Ivancevich , J. M., Donnelly, Jr., J. H., & Konopaske, R. (2006). Organizations: Behavior, Structure, Processes. New York: McGraw

Administrative Structural Variables: Towards Greater Retention and Efficiencies

ERIC Educational Resources Information Center

Brown, Narren J.

2013-01-01

Combining institutional data and measures with predictive analyses is a viable means by which to determine where and how to allocate all too limited institutional resources and programming. There are not many among us who would argue against the richness of data and depth of understanding of a phenomenon that are gained through focus groups and…

Academic Advising Structures That Support First-Year Student Success and Retention

ERIC Educational Resources Information Center

McFarlane, Brett Leland

2013-01-01

Academic advising has been touted as a key to student success and retention. Today's academic advising delivery models vary considerably and little is known about the efficiency and effectiveness of these models. The purpose of this study was to determine if there is a relationship between how academic advising is delivered to first-year students…

A comparison of quality and utilization problems in large and small group practices.

PubMed

Gleason, S C; Richards, M J; Quinnell, J E

1995-12-01

Physicians practicing in large, multispecialty medical groups share an organizational culture that differs from that of physicians in small or independent practices. Since 1980, there has been a sharp increase in the size of multispecialty group practice organizations, in part because of increased efficiencies of large group practices. The greater number of physicians and support personnel in a large group practice also requires a relatively more sophisticated management structure. The efficiencies, conveniences, and management structure of a large group practice provide an optimal environment to practice medicine. However, a search of the literature found no data linking a large group practice environment to practice outcomes. The purpose of the study reported in this article was to determine if physicians in large practices have fewer quality and utilization problems than physicians in small or independent practices.

Solar micro-power system for self-powered wireless sensor nodes

NASA Astrophysics Data System (ADS)

He, Yongtai; Li, Yangqiu; Liu, Lihui; Wang, Lei

2008-10-01

In self-powered wireless sensor nodes, the efficiency for environmental energy harvesting, storage and management determines the lifetime and environmental adaptability of the sensor nodes. However, the method of improving output efficiency for traditional photovoltaic power generation is not suitable for a solar micro-power system due to the special requirements for its application. This paper presents a solar micro-power system designed for a solar self-powered wireless sensor node. The Maximum Power Point Tracking (MPPT) of solar cells and energy storage are realized by the hybrid energy storage structure and "window" control. Meanwhile, the mathematical model of energy harvesting, storing and management is formulated. In the novel system, the output conversion efficiency of solar cells is 12%.

Does restructuring hospitals result in greater efficiency?--An empirical test using diachronic data.

PubMed

Braithwaite, Jeffrey; Westbrook, Mary T; Hindle, Donald; Iedema, Rick A; Black, Deborah A

2006-02-01

Hospitals are being restructured more frequently. Increased cost efficiency is the usual justification given for such changes. All 20 major teaching hospitals in Australia's two most populous states were investigated by classifying each over a 5-6 year period in terms of their cost efficiency (average cost per case weighted by Australian diagnosis-related group [AN-DRG] data and adjusted for inflation) and structure, categorized as traditional-professional (TP), clinical-divisional (CD), or clinical-institute (CI). In all, 12 hospitals changed structure during the study period. There was slight evidence that CD structures were more efficient than TP structures but this was not supported by other evidence. There were no significant differences in efficiency in the first or second years following changes from either TP to CD or TP to CI structures. All four hospitals changing from CD to CI structure became significantly less efficient. This may be due to frequency rather than type of change as they were the only hospitals that implemented two structural changes. Hospitals that changed or did not change structure were similar in efficiency at the beginning and at the end of the study period, in overall efficiency during the period, and in trends toward efficiency over time. The findings challenge those who advocate restructuring hospitals on the grounds of improving cost efficiency.

Determination of band offset using continuous-wave two-photon excitation in a ZnSe quantum-well waveguide structure

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

Wagner, H. P.; Kuhnelt, M.; Wenisch, H.

2001-06-15

We investigate exciton subband transitions in a ZnSe/Zn{sub 1{minus}x}Mg{sub x}S{sub y}Se{sub 1{minus}y} multiple-quantum-well grown by molecular beam epitaxy waveguide structure by photoluminescence excitation and two-photon excitation spectroscopy. A continuous-wave two-photon absorption is realized by an efficient waveguide coupling scheme within the cryostat. From the energetic position of the 1s and 2p exciton transitions exciton binding energies of 33 and 38 meV are deduced for heavy and light-hole excitons, respectively. With these values we are able to determine the strain free and dimensionless conduction-band-offset parameter to Q{sub c}=0.3{+-}0.1.

Heliostat cost optimization study

NASA Astrophysics Data System (ADS)

von Reeken, Finn; Weinrebe, Gerhard; Keck, Thomas; Balz, Markus

2016-05-01

This paper presents a methodology for a heliostat cost optimization study. First different variants of small, medium sized and large heliostats are designed. Then the respective costs, tracking and optical quality are determined. For the calculation of optical quality a structural model of the heliostat is programmed and analyzed using finite element software. The costs are determined based on inquiries and from experience with similar structures. Eventually the levelised electricity costs for a reference power tower plant are calculated. Before each annual simulation run the heliostat field is optimized. Calculated LCOEs are then used to identify the most suitable option(s). Finally, the conclusions and findings of this extensive cost study are used to define the concept of a new cost-efficient heliostat called `Stellio'.

The challenge of designing a database for auditing surgical in-patients.

PubMed

Branday, J M; Crandon, I; Carpenter, R; Rhoden, A; Meeks-Aitken, N

1999-12-01

Surgical audit is imperative in modern practice, particularly in the developing world where resources are limited and efficient allocation important. The structure, process and outcome of surgical care can be determined for quality assurance or for research. Improved efficiency and reduction of morbidity and mortality are additional goals which may be accomplished. However, computerization, medical staff cooperation and the availability of dedicated staff are among the hurdles which may be encountered. We report the challenge of designing and establishing a database for auditing surgical inpatients in a developing country and the difficulties which were encountered.

An Expert System for the Development of Efficient Parallel Code

NASA Technical Reports Server (NTRS)

Jost, Gabriele; Chun, Robert; Jin, Hao-Qiang; Labarta, Jesus; Gimenez, Judit

2004-01-01

We have built the prototype of an expert system to assist the user in the development of efficient parallel code. The system was integrated into the parallel programming environment that is currently being developed at NASA Ames. The expert system interfaces to tools for automatic parallelization and performance analysis. It uses static program structure information and performance data in order to automatically determine causes of poor performance and to make suggestions for improvements. In this paper we give an overview of our programming environment, describe the prototype implementation of our expert system, and demonstrate its usefulness with several case studies.

Efficiency of optical-electronic systems: methods application for the analysis of structural changes in the process of eye grounds diagnosis

NASA Astrophysics Data System (ADS)

Saldan, Yosyp R.; Pavlov, Sergii V.; Vovkotrub, Dina V.; Saldan, Yulia Y.; Vassilenko, Valentina B.; Mazur, Nadia I.; Nikolaichuk, Daria V.; Wójcik, Waldemar; Romaniuk, Ryszard; Suleimenov, Batyrbek; Bainazarov, Ulan

2017-08-01

Process of eye tomogram obtaining by means of optical coherent tomography is studied. Stages of idiopathic macula holes formation in the process of eye grounds diagnostics are considered. Main stages of retina pathology progression are determined: Fuzzy logic units for obtaining reliable conclusions regarding the result of diagnosis are developed. By the results of theoretical and practical research system and technique of retinal macular region of the eye state analysis is developed ; application of the system, based on fuzzy logic device, improves the efficiency of eye retina complex.

Effects of surface diffusion on high temperature selective emitters

DOE PAGES

Peykov, Daniel; Yeng, Yi Xiang; Celanovic, Ivan; ...

2015-01-01

Using morphological and optical simulations of 1D tantalum photonic crystals at 1200K, surface diffusion was determined to gradually reduce the efficiency of selective emitters. This was attributed to shifting resonance peaks and declining emissivity caused by changes to the cavity dimensions and the aperture width. Decreasing the structure’s curvature through larger periods and smaller cavity widths, as well as generating smoother transitions in curvature through the introduction of rounded cavities, was found to alleviate this degradation. An optimized structure, that shows both high efficiency selective emissivity and resistance to surface diffusion, was presented.

Re-inventing collectivism? Using innovation collectives to create and grow new technology firms

NASA Astrophysics Data System (ADS)

Hudson, David; Tanev, Stoyan

2012-03-01

Academic spin-offs are an important mechanism to develop the regional economy and support their parent institutions. This research applies the lessons learned from an action research project focusing on the development of a model and 10 hypotheses that examine university spin-off efficiency. The formation of the academic spin-off is conceptualized to be embedded in a collective that includes entrepreneurs and those who help them transform their ideas into ventures. Ten factors organized into two constructs - idea-venture path and collective structure, are identified as determinants of academic spin-off efficiency.

Re-inventing collectivism? Using innovation collectives to create and grow new technology firms

NASA Astrophysics Data System (ADS)

Hudson, David; Tanev, Stoyan

2011-10-01

Academic spin-offs are an important mechanism to develop the regional economy and support their parent institutions. This research applies the lessons learned from an action research project focusing on the development of a model and 10 hypotheses that examine university spin-off efficiency. The formation of the academic spin-off is conceptualized to be embedded in a collective that includes entrepreneurs and those who help them transform their ideas into ventures. Ten factors organized into two constructs - idea-venture path and collective structure, are identified as determinants of academic spin-off efficiency.

Application of level set method to optimal vibration control of plate structures

NASA Astrophysics Data System (ADS)

Ansari, M.; Khajepour, A.; Esmailzadeh, E.

2013-02-01

Vibration control plays a crucial role in many structures, especially in the lightweight ones. One of the most commonly practiced method to suppress the undesirable vibration of structures is to attach patches of the constrained layer damping (CLD) onto the surface of the structure. In order to consider the weight efficiency of a structure, the best shapes and locations of the CLD patches should be determined to achieve the optimum vibration suppression with minimum usage of the CLD patches. This paper proposes a novel topology optimization technique that can determine the best shape and location of the applied CLD patches, simultaneously. Passive vibration control is formulated in the context of the level set method, which is a numerical technique to track shapes and locations concurrently. The optimal damping set could be found in a structure, in its fundamental vibration mode, such that the maximum modal loss factor of the system is achieved. Two different plate structures will be considered and the damping patches will be optimally located on them. At the same time, the best shapes of the damping patches will be determined too. In one example, the numerical results will be compared with those obtained from the experimental tests to validate the accuracy of the proposed method. This comparison reveals the effectiveness of the level set approach in finding the optimum shape and location of the CLD patches.

Fluorination of Metal Phthalocyanines: Single-Crystal Growth, Efficient N-Channel Organic Field-Effect Transistors, and Structure-Property Relationships

PubMed Central

Jiang, Hui; Ye, Jun; Hu, Peng; Wei, Fengxia; Du, Kezhao; Wang, Ning; Ba, Te; Feng, Shuanglong; Kloc, Christian

2014-01-01

The fluorination of p-type metal phthalocyanines produces n-type semiconductors, allowing the design of organic electronic circuits that contain inexpensive heterojunctions made from chemically and thermally stable p- and n-type organic semiconductors. For the evaluation of close to intrinsic transport properties, high-quality centimeter-sized single crystals of F16CuPc, F16CoPc and F16ZnPc have been grown. New crystal structures of F16CuPc, F16CoPc and F16ZnPc have been determined. Organic single-crystal field-effect transistors have been fabricated to study the effects of the central metal atom on their charge transport properties. The F16ZnPc has the highest electron mobility (~1.1 cm2 V−1 s−1). Theoretical calculations indicate that the crystal structure and electronic structure of the central metal atom determine the transport properties of fluorinated metal phthalocyanines. PMID:25524460

Combined fast multipole-QR compression technique for solving electrically small to large structures for broadband applications

NASA Technical Reports Server (NTRS)

Jandhyala, Vikram (Inventor); Chowdhury, Indranil (Inventor)

2011-01-01

An approach that efficiently solves for a desired parameter of a system or device that can include both electrically large fast multipole method (FMM) elements, and electrically small QR elements. The system or device is setup as an oct-tree structure that can include regions of both the FMM type and the QR type. An iterative solver is then used to determine a first matrix vector product for any electrically large elements, and a second matrix vector product for any electrically small elements that are included in the structure. These matrix vector products for the electrically large elements and the electrically small elements are combined, and a net delta for a combination of the matrix vector products is determined. The iteration continues until a net delta is obtained that is within predefined limits. The matrix vector products that were last obtained are used to solve for the desired parameter.

An Innovative Structural Mode Selection Methodology: Application for the X-33 Launch Vehicle Finite Element Model

NASA Technical Reports Server (NTRS)

Hidalgo, Homero, Jr.

2000-01-01

An innovative methodology for determining structural target mode selection and mode selection based on a specific criterion is presented. An effective approach to single out modes which interact with specific locations on a structure has been developed for the X-33 Launch Vehicle Finite Element Model (FEM). We presented Root-Sum-Square (RSS) displacement method computes resultant modal displacement for each mode at selected degrees of freedom (DOF) and sorts to locate modes with highest values. This method was used to determine modes, which most influenced specific locations/points on the X-33 flight vehicle such as avionics control components, aero-surface control actuators, propellant valve and engine points for use in flight control stability analysis and for flight POGO stability analysis. Additionally, the modal RSS method allows for primary or global target vehicle modes to also be identified in an accurate and efficient manner.

Heat and mass transfer models to understand the drying mechanisms of a porous substrate.

PubMed

Songok, Joel; Bousfield, Douglas W; Gane, Patrick A C; Toivakka, Martti

2016-02-01

While drying of paper and paper coatings is expensive, with significant energy requirements, the rate controlling mechanisms are not currently fully understood. Two two-dimensional models are used as a first approximation to predict the heat transfer during hot air drying and to evaluate the role of various parameters on the drying rates of porous coatings. The models help determine the structural limiting factors during the drying process, while applying for the first time the recently known values of coating thermal diffusivity. The results indicate that the thermal conductivity of the coating structure is not the controlling factor, but the drying rate is rather determined by the thermal transfer process at the structure surface. This underlines the need for ensuring an efficient thermal transfer from hot air to coating surface during drying, before considering further measures to increase the thermal conductivity of porous coatings.

A framework for performance measurement in university using extended network data envelopment analysis (DEA) structures

NASA Astrophysics Data System (ADS)

Kashim, Rosmaini; Kasim, Maznah Mat; Rahman, Rosshairy Abd

2015-12-01

Measuring university performance is essential for efficient allocation and utilization of educational resources. In most of the previous studies, performance measurement in universities emphasized the operational efficiency and resource utilization without investigating the university's ability to fulfill the needs of its stakeholders and society. Therefore, assessment of the performance of university should be separated into two stages namely efficiency and effectiveness. In conventional DEA analysis, a decision making unit (DMU) or in this context, a university is generally treated as a black-box which ignores the operation and interdependence of the internal processes. When this happens, the results obtained would be misleading. Thus, this paper suggest an alternative framework for measuring the overall performance of a university by incorporating both efficiency and effectiveness and applies network DEA model. The network DEA models are recommended because this approach takes into account the interrelationship between the processes of efficiency and effectiveness in the system. This framework also focuses on the university structure which is expanded from the hierarchical to form a series of horizontal relationship between subordinate units by assuming both intermediate unit and its subordinate units can generate output(s). Three conceptual models are proposed to evaluate the performance of a university. An efficiency model is developed at the first stage by using hierarchical network model. It is followed by an effectiveness model which take output(s) from the hierarchical structure at the first stage as a input(s) at the second stage. As a result, a new overall performance model is proposed by combining both efficiency and effectiveness models. Thus, once this overall model is realized and utilized, the university's top management can determine the overall performance of each unit more accurately and systematically. Besides that, the result from the network DEA model can give a superior benchmarking power over the conventional models.

Characterization, Modeling, and Failure Analysis of Composite Structure Materials under Static and Dynamic Loading

NASA Astrophysics Data System (ADS)

Werner, Brian Thomas

Composite structures have long been used in many industries where it is advantageous to reduce weight while maintaining high stiffness and strength. Composites can now be found in an ever broadening range of applications: sporting equipment, automobiles, marine and aerospace structures, and energy production. These structures are typically sandwich panels composed of fiber reinforced polymer composite (FRPC) facesheets which provide the stiffness and the strength and a low density polymeric foam core that adds bending rigidity with little additional weight. The expanding use of composite structures exposes them to high energy, high velocity dynamic loadings which produce multi-axial dynamic states of stress. This circumstance can present quite a challenge to designers, as composite structures are highly anisotropic and display properties that are sensitive to loading rates. Computer codes are continually in development to assist designers in the creation of safe, efficient structures. While the design of an optimal composite structure is more complex, engineers can take advantage of the effect of enhanced energy dissipation displayed by a composite when loaded at high strain rates. In order to build and verify effective computer codes, the underlying assumptions must be verified by laboratory experiments. Many of these codes look to use a micromechanical approach to determine the response of the structure. For this, the material properties of the constituent materials must be verified, three-dimensional constitutive laws must be developed, and failure of these materials must be investigated under static and dynamic loading conditions. In this study, simple models are sought not only to ease their implementation into such codes, but to allow for efficient characterization of new materials that may be developed. Characterization of composite materials and sandwich structures is a costly, time intensive process. A constituent based design approach evaluates potential combinations of materials in a much faster and more efficient manner.

High quality NMR structures: a new force field with implicit water and membrane solvation for Xplor-NIH.

PubMed

Tian, Ye; Schwieters, Charles D; Opella, Stanley J; Marassi, Francesca M

2017-01-01

Structure determination of proteins by NMR is unique in its ability to measure restraints, very accurately, in environments and under conditions that closely mimic those encountered in vivo. For example, advances in solid-state NMR methods enable structure determination of membrane proteins in detergent-free lipid bilayers, and of large soluble proteins prepared by sedimentation, while parallel advances in solution NMR methods and optimization of detergent-free lipid nanodiscs are rapidly pushing the envelope of the size limit for both soluble and membrane proteins. These experimental advantages, however, are partially squandered during structure calculation, because the commonly used force fields are purely repulsive and neglect solvation, Van der Waals forces and electrostatic energy. Here we describe a new force field, and updated energy functions, for protein structure calculations with EEFx implicit solvation, electrostatics, and Van der Waals Lennard-Jones forces, in the widely used program Xplor-NIH. The new force field is based primarily on CHARMM22, facilitating calculations with a wider range of biomolecules. The new EEFx energy function has been rewritten to enable OpenMP parallelism, and optimized to enhance computation efficiency. It implements solvation, electrostatics, and Van der Waals energy terms together, thus ensuring more consistent and efficient computation of the complete nonbonded energy lists. Updates in the related python module allow detailed analysis of the interaction energies and associated parameters. The new force field and energy function work with both soluble proteins and membrane proteins, including those with cofactors or engineered tags, and are very effective in situations where there are sparse experimental restraints. Results obtained for NMR-restrained calculations with a set of five soluble proteins and five membrane proteins show that structures calculated with EEFx have significant improvements in accuracy, precision, and conformation, and that structure refinement can be obtained by short relaxation with EEFx to obtain improvements in these key metrics. These developments broaden the range of biomolecular structures that can be calculated with high fidelity from NMR restraints.

Community Landscapes: An Integrative Approach to Determine Overlapping Network Module Hierarchy, Identify Key Nodes and Predict Network Dynamics

PubMed Central

Kovács, István A.; Palotai, Robin; Szalay, Máté S.; Csermely, Peter

2010-01-01

Background Network communities help the functional organization and evolution of complex networks. However, the development of a method, which is both fast and accurate, provides modular overlaps and partitions of a heterogeneous network, has proven to be rather difficult. Methodology/Principal Findings Here we introduce the novel concept of ModuLand, an integrative method family determining overlapping network modules as hills of an influence function-based, centrality-type community landscape, and including several widely used modularization methods as special cases. As various adaptations of the method family, we developed several algorithms, which provide an efficient analysis of weighted and directed networks, and (1) determine pervasively overlapping modules with high resolution; (2) uncover a detailed hierarchical network structure allowing an efficient, zoom-in analysis of large networks; (3) allow the determination of key network nodes and (4) help to predict network dynamics. Conclusions/Significance The concept opens a wide range of possibilities to develop new approaches and applications including network routing, classification, comparison and prediction. PMID:20824084

The binding efficiency of RPA to telomeric G-strands folded into contiguous G-quadruplexes is independent of the number of G4 units.

PubMed

Lancrey, Astrid; Safa, Layal; Chatain, Jean; Delagoutte, Emmanuelle; Riou, Jean-François; Alberti, Patrizia; Saintomé, Carole

2018-03-01

Replication protein A (RPA) is a single-stranded DNA binding protein involved in replication and in telomere maintenance. During telomere replication, G-quadruplexes (G4) can accumulate on the lagging strand template and need to be resolved. It has been shown that human RPA is able to unfold a single G4. Nevertheless, the G-strand of human telomeres is prone to fold into higher-order structures formed by contiguous G-quadruplexes. To understand how RPA deals with these structures, we studied its interaction with telomeric G-strands folding into an increasing number of contiguous G4s. The aim of this study was to determine whether the efficiency of binding/unfolding of hRPA to telomeric G-strands depends on the number of G4 units. Our data show that the number n of contiguous G4 units (n ≥ 2) does not affect the efficiency of hRPA to coat transiently exposed single-stranded telomeric G-strands. This feature may be essential in preventing instability due to G4 structures during telomere replication. Copyright © 2017 Elsevier B.V. and Société Française de Biochimie et Biologie Moléculaire (SFBBM). All rights reserved.

Coagulation efficiency and flocs characteristics of recycling sludge during treatment of low temperature and micro-polluted water.

PubMed

Zhou, Zhiwei; Yang, Yanling; Li, Xing; Gao, Wei; Liang, Heng; Li, Guibai

2012-01-01

Drinking water treatment sludge, characterized as accumulated suspended solids and organic and inorganic matter, is produced in large quantities during the coagulation process. The proper disposal, regeneration or reuse of sludge is, therefore, a significant environmental issue. Reused sludge at low temperatures is an alternative method to enhance traditional coagulation efficiency. In the present study, the recycling mass of mixed sludge and properties of raw water (such as pH and turbidity) were systematically investigated to optimize coagulation efficiency. We determined that the appropriate dosage of mixed sludge was 60 mL/L, effective initial turbidity ranges were below 45.0 NTU, and optimal pH for DOMs and turbidity removal was 6.5-7.0 and 8.0, respectively. Furthermore, by comparing the flocs characteristics with and without recycling sludge, we found that floc structures with sludge were more irregular with average size growth to 64.7 microm from 48.1 microm. Recycling sludge was a feasible and successful method for enhancing pollutants removal, and the more irregular flocs structure after recycling might be caused by breakage of reused flocs and incorporation of powdered activated carbon into larger flocs structure. Applied during the coagulation process, recycling sludge could be significant for the treatment of low temperature and micro-polluted source water.

Freeze the Moment: High Speed Capturing of Weakly Bonded Dynamic Nanoparticle Assemblies in Solution by Ag Ion Soldering.

PubMed

Wang, Yueliang; Fang, Lingling; Chen, Gaoli; Song, Lei; Deng, Zhaoxiang

2018-02-01

Despite the versatile forms of colloidal aggregates, these spontaneously formed structures are often hard to find a suitable application in nanotechnology and materials science. A determinate reason is the lack of a suitable method to capture the transiently formed and quickly evolving colloidal structures in solution. To address this challenge, a simple but highly efficient strategy is herein reported to capture the dynamic and metastable colloidal assemblies formed in an aqueous or nonaqueous solution. This process takes advantage of a recently developed Ag ion soldering reaction to realize a rapid fixation of as-formed metastable assemblies. This method works efficiently for both solid (3D) nanoparticle aggregates and weakly bonded fractal nanoparticle chains (1D). In both cases, very high capturing speed and close to 100% efficiency are achieved to fully retain a quickly growing structure. The soldered nanochains further enable a fabrication of discrete, uniform, and functionalizable nanoparticle clusters with enriched linear conformation by mechanical shearing, which would otherwise be difficult to make. The captured products are water dispersible and mechanically robust, favoring an exploration of their properties toward possible applications. The work paves a way to previously untouched aspects of colloidal science and thus would create new chances in nanotechnology. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Determining Tooth Occlusal Surface Relief Indicator by Means of Automated 3d Shape Analysis

NASA Astrophysics Data System (ADS)

Gaboutchian, A. V.; Knyaz, V. A.

2017-05-01

Determining occlusal surface relief indicator plays an important role in odontometric tooth shape analysis. An analysis of the parameters of surface relief indicators provides valuable information about closure of dental arches (occlusion) and changes in structure of teeth in lifetime. Such data is relevant for dentistry or anthropology applications. Descriptive techniques commonly used for surface relief evaluation have limited precision which, as a result, does not provide for reliability of conclusions about structure and functioning of teeth. Parametric techniques developed for such applications need special facilities and are time-consuming which limits their spread and ease to access. Nevertheless the use of 3D models, obtained by photogrammetric techniques, allows attaining required measurements accuracy and has a potential for process automation. We introduce new approaches for determining tooth occlusal surface relief indicator and provide data on efficiency in use of different indicators in natural attrition evaluation.

Direct determination of resonance energy transfer in photolyase: structural alignment for the functional state.

PubMed

Tan, Chuang; Guo, Lijun; Ai, Yuejie; Li, Jiang; Wang, Lijuan; Sancar, Aziz; Luo, Yi; Zhong, Dongping

2014-11-13

Photoantenna is essential to energy transduction in photoinduced biological machinery. A photoenzyme, photolyase, has a light-harvesting pigment of methenyltetrahydrofolate (MTHF) that transfers its excitation energy to the catalytic flavin cofactor FADH¯ to enhance DNA-repair efficiency. Here we report our systematic characterization and direct determination of the ultrafast dynamics of resonance energy transfer from excited MTHF to three flavin redox states in E. coli photolyase by capturing the intermediates formed through the energy transfer and thus excluding the electron-transfer quenching pathway. We observed 170 ps for excitation energy transferring to the fully reduced hydroquinone FADH¯, 20 ps to the fully oxidized FAD, and 18 ps to the neutral semiquinone FADH(•), and the corresponding orientation factors (κ(2)) were determined to be 2.84, 1.53 and 1.26, respectively, perfectly matching with our calculated theoretical values. Thus, under physiological conditions and over the course of evolution, photolyase has adopted the optimized orientation of its photopigment to efficiently convert solar energy for repair of damaged DNA.

Exploration of Al-Doped ZnO in Photovoltaic Thin Films

NASA Astrophysics Data System (ADS)

Ciccarino, Christopher; Sahiner, M. Alper

The electrical properties of Al doped ZnO-based thin films represent a potential advancement in the push for increasing solar cell efficiency. Doping with Aluminum will theoretically decrease resistivity of the film and therefore achieve this potential as a viable option in the P-N junction phase of photovoltaic cells. The n-type semi-conductive characteristics of the ZnO layer will theoretically be optimized with the addition of Aluminum carriers. In this study, Aluminum doping concentrations ranging from 1-3% by mass were produced, analyzed, and compared. Films were developed onto ITO coated glass using the Pulsed Laser Deposition technique. Target thickness was 250 nm and ellipsometry measurements showed uniformity and accuracy in this regard. Active dopant concentrations were determined using Hall Effect measurements. Efficiency measurements showed possible applications of this doped compound, with upwards of 7% efficiency measured, using a Keithley 2602 SourceMeter set-up. XRD scans showed highly crystalline structures, with effective Al intertwining of the hexagonal wurtzile ZnO molecular structure. This alone indicates a promising future of collaboration between these two materials.

Principles that Govern the Performance of Molecular Motors

NASA Astrophysics Data System (ADS)

Eide, Jon; Chakraborty, Arup; Oster, George

2003-03-01

We have created a two dimensional polymeric coarse-grained model to simulate the power stroke from the F0F1 ATP synthase class of molecular motors. There has been much work to understand the structure and dynamics of this type of molecular motor using both constrained molecular dynamics and general Markov models but neither of them have been able to elucidate in a qualitative manner how a constant force is created and transferred in the motor at a nearly 100efficiency. Our model is a modified Rouse system using Brownian and Monte Carlo (with solvent) Dynamics, concentrating only on the catalytic site and protein structures that we think are important for motor motion and energy transfer. While modeling the real system as closely as possible, we have determined the optimum characteristics for maximum efficiency. The efficiency depends on the load against the polymer, the polymer flexibility, polymer and surface matching, and solvent interactions. Insight into the basic principles behind the mechanical motion of this system may have implications for many other molecular motors driven by nucleotide hydrolysis and help design synthetic devices that can carry out biomimetic tasks.

Work extremum principle: structure and function of quantum heat engines.

PubMed

Allahverdyan, Armen E; Johal, Ramandeep S; Mahler, Guenter

2008-04-01

We consider a class of quantum heat engines consisting of two subsystems interacting with a work-source and coupled to two separate baths at different temperatures Th>Tc. The purpose of the engine is to extract work due to the temperature difference. Its dynamics is not restricted to the near equilibrium regime. The engine structure is determined by maximizing the extracted work under various constraints. When this maximization is carried out at finite power, the engine dynamics is described by well-defined temperatures and satisfies the local version of the second law. In addition, its efficiency is bounded from below by the Curzon-Ahlborn value 1-radical Tc/Th and from above by the Carnot value 1-(Tc/Th). The latter is reached-at finite power--for a macroscopic engine, while the former is achieved in the equilibrium limit Th-->Tc . The efficiency that maximizes the power is strictly larger than the Curzon-Ahloborn value. When the work is maximized at a zero power, even a small (few-level) engine extracts work right at the Carnot efficiency.

NADP-dependent malate dehydrogenase (decarboxylating) from sugar cane leaves. Kinetic properties of different oligomeric structures.

PubMed

Iglesias, A A; Andreo, C S

1990-09-24

NADP-dependent malate dehydrogenase (decarboxylating) from sugar cane leaves was inhibited by increasing the ionic strength in the assay medium. The inhibitory effect was higher at pH 7.0 than 8.0, with median inhibitory concentrations (IC50) of 89 mM and 160 mM respectively, for inhibition by NaCl. Gel-filtration experiments indicated that the enzyme dissociated into dimers and monomers when exposed to high ionic strength (0.3 M NaCl). By using the enzyme-dilution approach in the absence and presence of 0.3 M NaCl, the kinetic properties of each oligomeric species of the protein was determined at pH 7.0 and 8.0. Tetrameric, dimeric and monomeric structures were shown to be active but with different V and Km values. The catalytic efficiency of the oligomers was tetramer greater than dimer greater than monomer, and each quaternary structure exhibited higher activity at pH 8.0 than 7.0. Dissociation constants for the equilibria between the different oligomeric forms of the enzyme were determined. It was established that Kd values were affected by pH and Mg2+ levels in the medium. Results suggest that the distinct catalytic properties of the different oligomeric forms of NADP-dependent malate dehydrogenase and changes in their equilibrium could be the molecular basis for an efficient physiological regulation of the decarboxylation step of C4 metabolism.

Search efficiency of biased migration towards stationary or moving targets in heterogeneously structured environments

NASA Astrophysics Data System (ADS)

Azimzade, Youness; Mashaghi, Alireza

2017-12-01

Efficient search acts as a strong selective force in biological systems ranging from cellular populations to predator-prey systems. The search processes commonly involve finding a stationary or mobile target within a heterogeneously structured environment where obstacles limit migration. An open generic question is whether random or directionally biased motions or a combination of both provide an optimal search efficiency and how that depends on the motility and density of targets and obstacles. To address this question, we develop a simple model that involves a random walker searching for its targets in a heterogeneous medium of bond percolation square lattice and used mean first passage time (〈T 〉 ) as an indication of average search time. Our analysis reveals a dual effect of directional bias on the minimum value of 〈T 〉 . For a homogeneous medium, directionality always decreases 〈T 〉 and a pure directional migration (a ballistic motion) serves as the optimized strategy, while for a heterogeneous environment, we find that the optimized strategy involves a combination of directed and random migrations. The relative contribution of these modes is determined by the density of obstacles and motility of targets. Existence of randomness and motility of targets add to the efficiency of search. Our study reveals generic and simple rules that govern search efficiency. Our findings might find application in a number of areas including immunology, cell biology, ecology, and robotics.

An evolutionary game approach for determination of the structural conflicts in signed networks

PubMed Central

Tan, Shaolin; Lü, Jinhu

2016-01-01

Social or biochemical networks can often divide into two opposite alliances in response to structural conflicts between positive (friendly, activating) and negative (hostile, inhibiting) interactions. Yet, the underlying dynamics on how the opposite alliances are spontaneously formed to minimize the structural conflicts is still unclear. Here, we demonstrate that evolutionary game dynamics provides a felicitous possible tool to characterize the evolution and formation of alliances in signed networks. Indeed, an evolutionary game dynamics on signed networks is proposed such that each node can adaptively adjust its choice of alliances to maximize its own fitness, which yet leads to a minimization of the structural conflicts in the entire network. Numerical experiments show that the evolutionary game approach is universally efficient in quality and speed to find optimal solutions for all undirected or directed, unweighted or weighted signed networks. Moreover, the evolutionary game approach is inherently distributed. These characteristics thus suggest the evolutionary game dynamic approach as a feasible and effective tool for determining the structural conflicts in large-scale on-line signed networks. PMID:26915581

Long-term shifts in life-cycle energy efficiency and carbon intensity.

PubMed

Yeh, Sonia; Mishra, Gouri Shankar; Morrison, Geoff; Teter, Jacob; Quiceno, Raul; Gillingham, Kenneth; Riera-Palou, Xavier

2013-03-19

The quantity of primary energy needed to support global human activity is in large part determined by how efficiently that energy is converted to a useful form. We estimate the system-level life-cycle energy efficiency (EF) and carbon intensity (CI) across primary resources for 2005-2100. Our results underscore that although technological improvements at each energy conversion process will improve technology efficiency and lead to important reductions in primary energy use, market mediated effects and structural shifts toward less efficient pathways and pathways with multiple stages of conversion will dampen these efficiency gains. System-level life-cycle efficiency may decrease as mitigation efforts intensify, since low-efficiency renewable systems with high output have much lower GHG emissions than some high-efficiency fossil fuel systems. Climate policies accelerate both improvements in EF and the adoption of renewable technologies, resulting in considerably lower primary energy demand and GHG emissions. Life-cycle EF and CI of useful energy provide a useful metric for understanding dynamics of implementing climate policies. The approaches developed here reiterate the necessity of a combination of policies that target efficiency and decarbonized energy technologies. We also examine life-cycle exergy efficiency (ExF) and find that nearly all of the qualitative results hold regardless of whether we use ExF or EF.

Kinematic Optimization in Birds, Bats and Ornithopters

NASA Astrophysics Data System (ADS)

Reichert, Todd

Birds and bats employ a variety of advanced wing motions in the efficient production of thrust. The purpose of this thesis is to quantify the benefit of these advanced wing motions, determine the optimal theoretical wing kinematics for a given flight condition, and to develop a methodology for applying the results in the optimal design of flapping-wing aircraft (ornithopters). To this end, a medium-fidelity, combined aero-structural model has been developed that is capable of simulating the advanced kinematics seen in bird flight, as well as the highly non-linear structural deformations typical of high-aspect ratio wings. Five unique methods of thrust production observed in natural species have been isolated, quantified and thoroughly investigated for their dependence on Reynolds number, airfoil selection, frequency, amplitude and relative phasing. A gradient-based optimization algorithm has been employed to determined the wing kinematics that result in the minimum required power for a generalized aircraft or species in any given flight condition. In addition to the theoretical work, with the help of an extended team, the methodology was applied to the design and construction of the world's first successful human-powered ornithopter. The Snowbird Human-Powered Ornithopter, is used as an example aircraft to show how additional design constraints can pose limits on the optimal kinematics. The results show significant trends that give insight into the kinematic operation of natural species. The general result is that additional complexity, whether it be larger twisting deformations or advanced wing-folding mechanisms, allows for the possibility of more efficient flight. At its theoretical optimum, the efficiency of flapping-wings exceeds that of current rotors and propellers, although these efficiencies are quite difficult to achieve in practice.

Risk Management using Dependency Stucture Matrix

NASA Astrophysics Data System (ADS)

Petković, Ivan

2011-09-01

An efficient method based on dependency structure matrix (DSM) analysis is given for ranking risks in a complex system or process whose entities are mutually dependent. This rank is determined according to the element's values of the unique positive eigenvector which corresponds to the matrix spectral radius modeling the considered engineering system. For demonstration, the risk problem of NASA's robotic spacecraft is analyzed.

The Design of Management Practices To Improve the Physical Plant Maintenance of Southwest Texas Junior College.

ERIC Educational Resources Information Center

Box, Wilford Winston

A study was conducted of the physical plant maintenance department (PPMD) of Southwest Texas Junior College (SWTJC), in order to determine if the department was structured as a functional organization, if maintenance control procedures were in place, and if efficient management practices were being used. Consultations with the director of the PPMD…

Polymer taper bridge for silicon waveguide to single mode waveguide coupling

NASA Astrophysics Data System (ADS)

Kruse, Kevin; Middlebrook, Christopher T.

2016-03-01

Coupling of optical power from high-density silicon waveguides to silica optical fibers for signal routing can incur high losses and often requires complex end-face preparation/processing. Novel coupling device taper structures are proposed for low coupling loss between silicon photonic waveguides and single mode fibers are proposed and devices are fabricated and measured in terms of performance. Theoretical mode conversion models for waveguide tapers are derived for optimal device structure design and performance. Commercially viable vertical and multi-layer taper designs using polymer waveguide materials are proposed as innovative, cost-efficient, and mass-manufacturable optical coupling devices. The coupling efficiency for both designs is determined to evaluate optimal device dimensions and alignment tolerances with both silicon rib waveguides and silicon nanowire waveguides. Propagation loss as a function of waveguide roughness and metallic loss are determined and correlated to waveguide dimensions to obtain total insertion loss for the proposed taper designs. Multi-layer tapers on gold-sputtered substrates are fabricated through photolithography as proof-of-concept devices and evaluated for device loss optimization. Tapered waveguide coupling loss with Si WGs (2.74 dB) was experimentally measured with high correlation to theoretical results.

Multi Agent Reward Analysis for Learning in Noisy Domains

NASA Technical Reports Server (NTRS)

Tumer, Kagan; Agogino, Adrian K.

2005-01-01

In many multi agent learning problems, it is difficult to determine, a priori, the agent reward structure that will lead to good performance. This problem is particularly pronounced in continuous, noisy domains ill-suited to simple table backup schemes commonly used in TD(lambda)/Q-learning. In this paper, we present a new reward evaluation method that allows the tradeoff between coordination among the agents and the difficulty of the learning problem each agent faces to be visualized. This method is independent of the learning algorithm and is only a function of the problem domain and the agents reward structure. We then use this reward efficiency visualization method to determine an effective reward without performing extensive simulations. We test this method in both a static and a dynamic multi-rover learning domain where the agents have continuous state spaces and where their actions are noisy (e.g., the agents movement decisions are not always carried out properly). Our results show that in the more difficult dynamic domain, the reward efficiency visualization method provides a two order of magnitude speedup in selecting a good reward. Most importantly it allows one to quickly create and verify rewards tailored to the observational limitations of the domain.

Degradation of 2,4,6-trichlorophenol and determination of bacterial community structure by micro-electrical stimulation with or without external organic carbon source.

PubMed

Xu, Hao; Tong, Na; Huang, Shaobin; Zhou, Shaofeng; Li, Shuang; Li, Jianjun; Zhang, Yongqing

2018-05-03

This study aimed to investigate the degradation efficiency of 2,4,6-trichlorophenol through a batch of potentiostatic experiments (0.2 V vs. Ag/AgCl). Efficiencies in the presence and absence of acetate and glucose were compared through open-circuit reference experiments. Significant differences in degradation efficiency were observed in six reactors. The highest and lowest degradation efficiencies were observed in the closed-circuit reactor fed with glucose and in the open-circuit reactor, respectively. This finding was due to the enhanced bacterial metabolism caused by the application of micro-electrical field and degradable organics as co-substrates. The different treatment efficiencies were also caused by the distinct bacterial communities. The composition of bacterial community was affected by adding different organics as co-substrates. At the phylum level, the most dominant bacteria in the reactor with the added acetate and glucose were Proteobacteria and Firmicutes, respectively. Copyright © 2018 Elsevier Ltd. All rights reserved.

Enhancing multi-spot structured illumination microscopy with fluorescence difference

PubMed Central

Torkelsen, Frida H.

2018-01-01

Structured illumination microscopy is a super-resolution technique used extensively in biological research. However, this technique is limited in the maximum possible resolution increase. Here we report the results of simulations of a novel enhanced multi-spot structured illumination technique. This method combines the super-resolution technique of difference microscopy with structured illumination deconvolution. Initial results give at minimum a 1.4-fold increase in resolution over conventional structured illumination in a low-noise environment. This new technique also has the potential to be expanded to further enhance axial resolution with three-dimensional difference microscopy. The requirement for precise pattern determination in this technique also led to the development of a new pattern estimation algorithm which proved more efficient and reliable than other methods tested. PMID:29657751

Developing a Near Real-time System for Earthquake Slip Distribution Inversion

NASA Astrophysics Data System (ADS)

Zhao, Li; Hsieh, Ming-Che; Luo, Yan; Ji, Chen

2016-04-01

Advances in observational and computational seismology in the past two decades have enabled completely automatic and real-time determinations of the focal mechanisms of earthquake point sources. However, seismic radiations from moderate and large earthquakes often exhibit strong finite-source directivity effect, which is critically important for accurate ground motion estimations and earthquake damage assessments. Therefore, an effective procedure to determine earthquake rupture processes in near real-time is in high demand for hazard mitigation and risk assessment purposes. In this study, we develop an efficient waveform inversion approach for the purpose of solving for finite-fault models in 3D structure. Full slip distribution inversions are carried out based on the identified fault planes in the point-source solutions. To ensure efficiency in calculating 3D synthetics during slip distribution inversions, a database of strain Green tensors (SGT) is established for 3D structural model with realistic surface topography. The SGT database enables rapid calculations of accurate synthetic seismograms for waveform inversion on a regular desktop or even a laptop PC. We demonstrate our source inversion approach using two moderate earthquakes (Mw~6.0) in Taiwan and in mainland China. Our results show that 3D velocity model provides better waveform fitting with more spatially concentrated slip distributions. Our source inversion technique based on the SGT database is effective for semi-automatic, near real-time determinations of finite-source solutions for seismic hazard mitigation purposes.

Effect of ionic strength and presence of serum on lipoplexes structure monitorized by FRET

PubMed Central

Madeira, Catarina; Loura, Luís MS; Prieto, Manuel; Fedorov, Aleksander; Aires-Barros, M Raquel

2008-01-01

Background Serum and high ionic strength solutions constitute important barriers to cationic lipid-mediated intravenous gene transfer. Preparation or incubation of lipoplexes in these media results in alteration of their biophysical properties, generally leading to a decrease in transfection efficiency. Accurate quantification of these changes is of paramount importance for the success of lipoplex-mediated gene transfer in vivo. Results In this work, a novel time-resolved fluorescence resonance energy transfer (FRET) methodology was used to monitor lipoplex structural changes in the presence of phosphate-buffered saline solution (PBS) and fetal bovine serum. 1,2-dioleoyl-3-trimethylammonium-propane (DOTAP)/pDNA lipoplexes, prepared in high and low ionic strength solutions, are compared in terms of complexation efficiency. Lipoplexes prepared in PBS show lower complexation efficiencies when compared to lipoplexes prepared in low ionic strength buffer followed by addition of PBS. Moreover, when serum is added to the referred formulation no significant effect on the complexation efficiency was observed. In physiological saline solutions and serum, a multilamellar arrangement of the lipoplexes is maintained, with reduced spacing distances between the FRET probes, relative to those in low ionic strength medium. Conclusion The time-resolved FRET methodology described in this work allowed us to monitor stability and characterize quantitatively the structural changes (variations in interchromophore spacing distances and complexation efficiencies) undergone by DOTAP/DNA complexes in high ionic strength solutions and in presence of serum, as well as to determine the minimum amount of potentially cytotoxic cationic lipid necessary for complete coverage of DNA. This constitutes essential information regarding thoughtful design of future in vivo applications. PMID:18302788

Multi-disciplinary optimization of aeroservoelastic systems

NASA Technical Reports Server (NTRS)

Karpel, Mardechay

1992-01-01

The purpose of the research project was to continue the development of new methods for efficient aeroservoelastic analysis and optimization. The main targets were as follows: to complete the development of analytical tools for the investigation of flutter with large stiffness changes; to continue the work on efficient continuous gust response and sensitivity derivatives; and to advance the techniques of calculating dynamic loads with control and unsteady aerodynamic effects. An efficient and highly accurate mathematical model for time-domain analysis of flutter during which large structural changes occur was developed in cooperation with Carol D. Wieseman of NASA LaRC. The model was based on the second-year work 'Modal Coordinates for Aeroelastic Analysis with Large Local Structural Variations'. The work on continuous gust response was completed. An abstract of the paper 'Continuous Gust Response and Sensitivity Derivatives Using State-Space Models' was submitted for presentation in the 33rd Israel Annual Conference on Aviation and Astronautics, Feb. 1993. The abstract is given in Appendix A. The work extends the optimization model to deal with continuous gust objectives in a way that facilitates their inclusion in the efficient multi-disciplinary optimization scheme. Currently under development is a work designed to extend the analysis and optimization capabilities to loads and stress considerations. The work is on aircraft dynamic loads in response to impulsive and non-impulsive excitation. The work extends the formulations of the mode-displacement and summation-of-forces methods to include modes with significant local distortions, and load modes. An abstract of the paper,'Structural Dynamic Loads in Response to Impulsive Excitation' is given in appendix B. Another work performed this year under the Grant was 'Size-Reduction Techniques for the Determination of Efficient Aeroservoelastic Models' given in Appendix C.

Efficiency performance of China's health care delivery system.

PubMed

Zhang, Luyu; Cheng, Gang; Song, Suhang; Yuan, Beibei; Zhu, Weiming; He, Li; Ma, Xiaochen; Meng, Qingyue

2017-07-01

Improving efficiency performance of the health care delivery system has been on the agenda for the health system reform that China initiated in 2009. This study examines the changes in efficiency performance and determinants of efficiency after the reform to provide evidence to assess the progress of the reform from the perspective of efficiency. Descriptive analysis, Data Envelopment Analysis, the Malmquist Index, and multilevel regressions are used with data from multiple sources, including the World Bank, the China Health Statistical Yearbook, and routine reports. The results indicate that over the last decade, health outcomes compared with health investment were relatively higher in China than in most other countries worldwide, and the trend was stable. The overall efficiency and total factor productivity increased after the reform, indicating that the reform was likely to have had a positive impact on the efficiency performance of the health care delivery system. However, the health care delivery structure showed low system efficiency, mainly attributed to the weakened primary health care system. Strengthening the primary health care system is central to enhancing the future performance of China's health care delivery system. Copyright © 2017 John Wiley & Sons, Ltd.

Estimation of Sonic Fatigue by Reduced-Order Finite Element Based Analyses

NASA Technical Reports Server (NTRS)

Rizzi, Stephen A.; Przekop, Adam

2006-01-01

A computationally efficient, reduced-order method is presented for prediction of sonic fatigue of structures exhibiting geometrically nonlinear response. A procedure to determine the nonlinear modal stiffness using commercial finite element codes allows the coupled nonlinear equations of motion in physical degrees of freedom to be transformed to a smaller coupled system of equations in modal coordinates. The nonlinear modal system is first solved using a computationally light equivalent linearization solution to determine if the structure responds to the applied loading in a nonlinear fashion. If so, a higher fidelity numerical simulation in modal coordinates is undertaken to more accurately determine the nonlinear response. Comparisons of displacement and stress response obtained from the reduced-order analyses are made with results obtained from numerical simulation in physical degrees-of-freedom. Fatigue life predictions from nonlinear modal and physical simulations are made using the rainflow cycle counting method in a linear cumulative damage analysis. Results computed for a simple beam structure under a random acoustic loading demonstrate the effectiveness of the approach and compare favorably with results obtained from the solution in physical degrees-of-freedom.

Eigenproblem solution by a combined Sturm sequence and inverse iteration technique.

NASA Technical Reports Server (NTRS)

Gupta, K. K.

1973-01-01

Description of an efficient and numerically stable algorithm, along with a complete listing of the associated computer program, developed for the accurate computation of specified roots and associated vectors of the eigenvalue problem Aq = lambda Bq with band symmetric A and B, B being also positive-definite. The desired roots are first isolated by the Sturm sequence procedure; then a special variant of the inverse iteration technique is applied for the individual determination of each root along with its vector. The algorithm fully exploits the banded form of relevant matrices, and the associated program written in FORTRAN V for the JPL UNIVAC 1108 computer proves to be most significantly economical in comparison to similar existing procedures. The program may be conveniently utilized for the efficient solution of practical engineering problems, involving free vibration and buckling analysis of structures. Results of such analyses are presented for representative structures.

Substituent Effects on Desferrithiocin and Desferrithiocin Analogue Iron Clearing and Toxicity Profiles

PubMed Central

Bergeron, Raymond J.; Wiegand, Jan; Bharti, Neelam; McManis, James S.

2012-01-01

Desferrithiocin (DFT, 1) is a very efficient iron chelator when given orally. However, it is severely nephrotoxic. Structure-activity studies with 1 demonstrated that removal of the aromatic nitrogen to provide desazadesferrithiocin (DADFT, 2) and introduction of either a hydroxyl group or a polyether fragment onto the aromatic ring resulted in orally active iron chelators that were much less toxic than 1. The purpose of the current study was to determine if a comparable reduction in renal toxicity could be achieved by performing the same structural manipulations on 1 itself. Accordingly, three DFT analogues were synthesized. Iron clearing efficiency and ferrokinetics were evaluated in rats and primates; toxicity assessments were carried out in rodents. The resulting DFT ligands demonstrated a reduction in toxicity that was equivalent to that of the DADFT analogues and presented with excellent iron clearing properties. PMID:22889170

Magnetic nanoparticle heating efficiency reveals magneto-structural differences when characterized with wide ranging and high amplitude alternating magnetic fields

NASA Astrophysics Data System (ADS)

Bordelon, David E.; Cornejo, Christine; Grüttner, Cordula; Westphal, Fritz; DeWeese, Theodore L.; Ivkov, Robert

2011-06-01

Magnetic nanoparticles can create heat that can be exploited to treat cancer when they are exposed to alternating magnetic fields (AMF). At a fixed frequency, the particle heating efficiency or specific power loss (SPL) depends upon the magnitude of the AMF. We characterized the amplitude-dependent SPL of three commercial dextran-iron oxide nanoparticle suspensions through saturation to 94 kA/m with a calorimeter comprising a solenoid coil that generates a uniform field to 100 kA/m at ˜150 kHz. We also describe a novel method to empirically determine the appropriate range of the heating curve from which the SPL is then calculated. These results agree with SPL values calculated from the phenomenological Box-Lucas equation. We note that the amplitude-dependent SPL among the samples was markedly different, indicating significant magneto-structural variation not anticipated by current models.

Cylindrical heat conduction and structural acoustic models for enclosed fiber array thermophones.

PubMed

Dzikowicz, Benjamin R; Tressler, James F; Baldwin, Jeffrey W

2017-11-01

Calculation of the heat loss for thermophone heating elements is a function of their geometry and the thermodynamics of their surroundings. Steady-state behavior is difficult to establish or evaluate as heat is only flowing in one direction in the device. However, for a heating element made from an array of carbon fibers in a planar enclosure, several assumptions can be made, leading to simple solutions of the heat equation. These solutions can be used to more carefully determine the efficiency of thermophones of this geometry. Acoustic response is predicted with the application of a Helmholtz resonator and thin plate structural acoustics models. A laboratory thermophone utilizing a sparse horizontal array of fine (6.7 μm diameter) carbon fibers is designed and tested. Experimental results are compared with the model. The model is also used to examine the optimal array density for maximal efficiency.

Controllability of Surface Water Networks

NASA Astrophysics Data System (ADS)

Riasi, M. Sadegh; Yeghiazarian, Lilit

2017-12-01

To sustainably manage water resources, we must understand how to control complex networked systems. In this paper, we study surface water networks from the perspective of structural controllability, a concept that integrates classical control theory with graph-theoretic formalism. We present structural controllability theory and compute four metrics: full and target controllability, control centrality and control profile (FTCP) that collectively determine the structural boundaries of the system's control space. We use these metrics to answer the following questions: How does the structure of a surface water network affect its controllability? How to efficiently control a preselected subset of the network? Which nodes have the highest control power? What types of topological structures dominate controllability? Finally, we demonstrate the structural controllability theory in the analysis of a wide range of surface water networks, such as tributary, deltaic, and braided river systems.

Optimization strategy for and structural properties of traffic efficiency under bounded information accessibility

NASA Astrophysics Data System (ADS)

Sanghyun, Ahn; Seungwoong, Ha; Kim, Soo Yong

2016-06-01

A vital challenge for many socioeconomic systems is determining the optimum use of limited information. Traffic systems, wherein the range of resources is limited, are a particularly good example of this challenge. Based on bounded information accessibility in terms of, for example, high costs or technical limitations, we develop a new optimization strategy to improve the efficiency of a traffic system with signals and intersections. Numerous studies, including the study by Chowdery and Schadschneider (whose method we denote by ChSch), have attempted to achieve the maximum vehicle speed or the minimum wait time for a given traffic condition. In this paper, we introduce a modified version of ChSch with an independently functioning, decentralized control system. With the new model, we determine the optimization strategy under bounded information accessibility, which proves the existence of an optimal point for phase transitions in the system. The paper also provides insight that can be applied by traffic engineers to create more efficient traffic systems by analyzing the area and symmetry of local sites. We support our results with a statistical analysis using empirical traffic data from Seoul, Korea.

Longitudinal decline in structural networks predicts dementia in cerebral small vessel disease

PubMed Central

Lawrence, Andrew J.; Zeestraten, Eva A.; Benjamin, Philip; Lambert, Christian P.; Morris, Robin G.; Barrick, Thomas R.

2018-01-01

Objective To determine whether longitudinal change in white matter structural network integrity predicts dementia and future cognitive decline in cerebral small vessel disease (SVD). To investigate whether network disruption has a causal role in cognitive decline and mediates the association between conventional MRI markers of SVD with both cognitive decline and dementia. Methods In the prospective longitudinal SCANS (St George's Cognition and Neuroimaging in Stroke) Study, 97 dementia-free individuals with symptomatic lacunar stroke were followed with annual MRI for 3 years and annual cognitive assessment for 5 years. Conversion to dementia was recorded. Structural networks were constructed from diffusion tractography using a longitudinal registration pipeline, and network global efficiency was calculated. Linear mixed-effects regression was used to assess change over time. Results Seventeen individuals (17.5%) converted to dementia, and significant decline in global cognition occurred (p = 0.0016). Structural network measures declined over the 3-year MRI follow-up, but the degree of change varied markedly between individuals. The degree of reductions in network global efficiency was associated with conversion to dementia (B = −2.35, odds ratio = 0.095, p = 0.00056). Change in network global efficiency mediated much of the association of conventional MRI markers of SVD with cognitive decline and progression to dementia. Conclusions Network disruption has a central role in the pathogenesis of cognitive decline and dementia in SVD. It may be a useful disease marker to identify that subgroup of patients with SVD who progress to dementia. PMID:29695593

(Charge separation in photoredox reactions). Informal annual technical progress report, October 1, 1981-October 1, 1982. [N,N,N',N'tetramethylbenzidine

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

Kevan, L.

1982-10-21

During this period work has focused on the structural aspects of photoinduced charge separation in micellar media with initial forays into vesicular media. The primary techniques utilized are electron spin resonance and electron spin echo spectrometry. The analysis of electron spin echo modulation gives a unique handle on very weak hyperfine interactions thus providing a new structural tool for this general problem. Electron spin resonance and electron spin echo studies of the photoionization of N,N,N',N'tetramethylbenzidine (TMB) to give the cation radical have been carried out in anionic, cationic and nonionic micellar solutions frozen to 77/sup 0/K. The photoionization efficiency ofmore » TMB has also been studied in micelles with varying alkyl chain lengths of the surfactant. Stearic acid nitroxide spin probes have also been used to determine some structural aspects of the location of the neutral TMB molecule in anionic micelles before photoionization. The nitroxide work in which the nitroxide is acting as an electron acceptor also shows that a suitable electron acceptor can be located within the micellar structure. The effect of inorganic solutes on the efficiency of the photoionization of TMB in frozen micelles has also been studied. A series of electron scavenger studies have been initiated to study the effect on TMB photoionization efficiency. Electron spin echo detection of laser photogenerated TMB cation in liquid sodium dodecyl sulfate solutions at room temperature has recently been observed.« less

Toward efficient aeroelastic energy harvesting through limit cycle shaping

NASA Astrophysics Data System (ADS)

Kirschmeier, Benjamin; Bryant, Matthew

2016-04-01

Increasing demand to harvest energy from renewable resources has caused significant research interest in unsteady aerodynamic and hydrodynamic phenomena. Apart from the traditional horizontal axis wind turbines, there has been significant growth in the study of bio-inspired oscillating wings for energy harvesting. These systems are being built to harvest electricity for wireless devices, as well as for large scale mega-watt power generation. Such systems can be driven by aeroelastic flutter phenomena which, beyond a critical wind speed, will cause the system to enter into limitcycle oscillations. When the airfoil enters large amplitude, high frequency motion, leading and trailing edge vortices form and, when properly synchronized with the airfoil kinematics, enhance the energy extraction efficiency of the device. A reduced order dynamic stall model is employed on a nonlinear aeroelastic structural model to investigate whether the parameters of a fully passive aeroelastic device can be tuned to produce limit cycle oscillations at desired kinematics. This process is done through an optimization technique to find the necessary structural parameters to achieve desired structural forces and moments corresponding to a target limit cycle. Structural nonlinearities are explored to determine the essential nonlinearities such that the system's limit cycle closely matches the desired kinematic trajectory. The results from this process demonstrate that it is possible to tune system parameters such that a desired limit cycle trajectory can be achieved. The simulations also demonstrate that the high efficiencies predicted by previous computational aerodynamics studies can be achieved in fully passive aeroelastic devices.

Oligomeric structure and chaperone-like activity of Drosophila melanogaster mitochondrial small heat shock protein Hsp22 and arginine mutants in the alpha-crystallin domain.

PubMed

Dabbaghizadeh, Afrooz; Finet, Stéphanie; Morrow, Genevieve; Moutaoufik, Mohamed Taha; Tanguay, Robert M

2017-07-01

The structure and chaperone function of DmHsp22WT, a small Hsp of Drosophila melanogaster localized within mitochondria were examined. Mutations of conserved arginine mutants within the alpha-crystallin domain (ACD) domain (R105G, R109G, and R110G) were introduced, and their effects on oligomerization and chaperone function were assessed. Arginine to glycine mutations do not induce significant changes in tryptophan fluorescence, and the mutated proteins form oligomers that are of equal or smaller size than the wild-type protein. They all form oligomer with one single peak as determined by size exclusion chromatography. While all mutants demonstrate the same efficiency as the DmHsp22WT in a DTT-induced insulin aggregation assay, all are more efficient chaperones to prevent aggregation of malate dehydrogenase. Arginine mutants of DmHsp22 are efficient chaperones to retard aggregation of CS and Luc. In summary, this study shows that mutations of arginine to glycine in DmHsp22 ACD induce a number of structural changes, some of which differ from those described in mammalian sHsps. Interestingly, only the R110G-DmHsp22 mutant, and not the expected R109G equivalent to human R140-HspB1, R116-HspB4, and R120-HspB5, showed different structural properties compared with the DmHsp22WT.

Technical indicators of economic performance in dairy sheep farming.

PubMed

Theodoridis, A; Ragkos, A; Roustemis, D; Arsenos, G; Abas, Z; Sinapis, E

2014-01-01

In this study, the level of technical efficiency of 58 sheep farms rearing the Chios breed in Greece was measured through the application of the stochastic frontier analysis method. A Translog stochastic frontier production function was estimated using farm accounting data of Chios sheep farms and the impact of various socio-demographic and biophysical factors on the estimated efficiency of the farms was evaluated. The farms were classified into efficiency groups on the basis of the estimated level of efficiency and a technical and economic descriptive analysis was applied in order to illustrate an indicative picture of their structure and productivity. The results of the stochastic frontier model indicate that there are substantial production inefficiencies among the Chios sheep farms and that these farms could increase their production through the improvement of technical efficiency, whereas the results of the inefficiency effects model reveal that the farm-specific explanatory factors can partly explain the observed efficiency differentials. The measurement of technical inefficiency and the detection of its determinants can be used to form the basis of policy recommendations that could contribute to the development of the sector.

Extended performance electric propulsion power processor design study. Volume 1: Executive summary

NASA Technical Reports Server (NTRS)

Biess, J. J.; Inouye, L. Y.; Schoenfeld, A. D.

1977-01-01

Several power processor design concepts were evaluated and compared. Emphasis was placed on a 30cm ion thruster power processor with a beam supply rating of 2.2kW to 10kW. Extensions in power processor performance were defined and were designed in sufficient detail to determine efficiency, component weight, part count, reliability and thermal control. Preliminary electrical design, mechanical design, and thermal analysis were performed on a 6kW power transformer for the beam supply. Bi-Mod mechanical, structural, and thermal control configurations were evaluated for the power processor, and preliminary estimates of mechanical weight were determined. A program development plan was formulated that outlines the work breakdown structure for the development, qualification and fabrication of the power processor flight hardware.

The origin of consistent protein structure refinement from structural averaging.

PubMed

Park, Hahnbeom; DiMaio, Frank; Baker, David

2015-06-02

Recent studies have shown that explicit solvent molecular dynamics (MD) simulation followed by structural averaging can consistently improve protein structure models. We find that improvement upon averaging is not limited to explicit water MD simulation, as consistent improvements are also observed for more efficient implicit solvent MD or Monte Carlo minimization simulations. To determine the origin of these improvements, we examine the changes in model accuracy brought about by averaging at the individual residue level. We find that the improvement in model quality from averaging results from the superposition of two effects: a dampening of deviations from the correct structure in the least well modeled regions, and a reinforcement of consistent movements towards the correct structure in better modeled regions. These observations are consistent with an energy landscape model in which the magnitude of the energy gradient toward the native structure decreases with increasing distance from the native state. Copyright © 2015 Elsevier Ltd. All rights reserved.

Characterization of Isomeric Glycans by Reversed Phase Liquid Chromatography-Electronic Excitation Dissociation Tandem Mass Spectrometry

NASA Astrophysics Data System (ADS)

Tang, Yang; Wei, Juan; Costello, Catherine E.; Lin, Cheng

2018-04-01

The occurrence of numerous structural isomers in glycans from biological sources presents a severe challenge for structural glycomics. The subtle differences among isomeric structures demand analytical methods that can provide structural details while working efficiently with on-line glycan separation methods. Although liquid chromatography-tandem mass spectrometry (LC-MS/MS) is a powerful tool for mixture analysis, the commonly utilized collision-induced dissociation (CID) method often does not generate a sufficient number of fragments at the MS2 level for comprehensive structural characterization. Here, we studied the electronic excitation dissociation (EED) behaviors of metal-adducted, permethylated glycans, and identified key spectral features that could facilitate both topology and linkage determinations. We developed an EED-based, nanoscale, reversed phase (RP)LC-MS/MS platform, and demonstrated its ability to achieve complete structural elucidation of up to five structural isomers in a single LC-MS/MS analysis. [Figure not available: see fulltext.

Integrating NOE and RDC using sum-of-squares relaxation for protein structure determination.

PubMed

Khoo, Y; Singer, A; Cowburn, D

2017-07-01

We revisit the problem of protein structure determination from geometrical restraints from NMR, using convex optimization. It is well-known that the NP-hard distance geometry problem of determining atomic positions from pairwise distance restraints can be relaxed into a convex semidefinite program (SDP). However, often the NOE distance restraints are too imprecise and sparse for accurate structure determination. Residual dipolar coupling (RDC) measurements provide additional geometric information on the angles between atom-pair directions and axes of the principal-axis-frame. The optimization problem involving RDC is highly non-convex and requires a good initialization even within the simulated annealing framework. In this paper, we model the protein backbone as an articulated structure composed of rigid units. Determining the rotation of each rigid unit gives the full protein structure. We propose solving the non-convex optimization problems using the sum-of-squares (SOS) hierarchy, a hierarchy of convex relaxations with increasing complexity and approximation power. Unlike classical global optimization approaches, SOS optimization returns a certificate of optimality if the global optimum is found. Based on the SOS method, we proposed two algorithms-RDC-SOS and RDC-NOE-SOS, that have polynomial time complexity in the number of amino-acid residues and run efficiently on a standard desktop. In many instances, the proposed methods exactly recover the solution to the original non-convex optimization problem. To the best of our knowledge this is the first time SOS relaxation is introduced to solve non-convex optimization problems in structural biology. We further introduce a statistical tool, the Cramér-Rao bound (CRB), to provide an information theoretic bound on the highest resolution one can hope to achieve when determining protein structure from noisy measurements using any unbiased estimator. Our simulation results show that when the RDC measurements are corrupted by Gaussian noise of realistic variance, both SOS based algorithms attain the CRB. We successfully apply our method in a divide-and-conquer fashion to determine the structure of ubiquitin from experimental NOE and RDC measurements obtained in two alignment media, achieving more accurate and faster reconstructions compared to the current state of the art.

Wzx flippases exhibiting complex O-unit preferences require a new model for Wzx-substrate interactions.

PubMed

Liu, Michael A; Morris, Paraskevi; Reeves, Peter R

2018-06-10

The Wzx flippase is a critical component of the O-antigen biosynthesis pathway, being responsible for the translocation of oligosaccharide O units across the inner membrane in Gram-negative bacteria. Recent studies have shown that Wzx has a strong preference for its cognate O unit, but the types of O-unit structural variance that a given Wzx can accommodate are poorly understood. In this study, we identified two Yersinia pseudotuberculosis Wzx that can distinguish between different terminal dideoxyhexose sugars on a common O-unit main-chain, despite both being able to translocate several other structurally-divergent O units. We also identified other Y. pseudotuberculosis Wzx that can translocate a structurally divergent foreign O unit with high efficiency, and thus exhibit an apparently relaxed substrate preference. It now appears that Wzx substrate preference is more complex than previously suggested, and that not all O-unit residues are equally important determinants of translocation efficiency. We propose a new "Structure-Specific Triggering" model in which Wzx translocation proceeds at a low level for a wide variety of substrates, with high-frequency translocation only being triggered by Wzx interacting with one or more preferred O-unit structural elements found on its cognate O unit(s). © 2018 The Authors. MicrobiologyOpen published by John Wiley & Sons Ltd.

Vibrational energy harvesting by exploring structural benefits and nonlinear characteristics

NASA Astrophysics Data System (ADS)

Wei, Chongfeng; Jing, Xingjian

2017-07-01

Traditional energy harvesters are often of low efficiency due to very limited energy harvesting bandwidth, which should also be enough close to the ambient excitation frequency. To overcome this difficulty, some attempts can be seen in the literature typically with the purposes of either increasing the energy harvesting bandwidth with a harvester array, or enhancing the energy harvesting bandwidth and peak with nonlinear coupling effect etc. This paper presents an alternative way which can achieve tuneable resonant frequency (from high frequency to ultralow frequency) and improved energy harvesting bandwidth and peak simultaneously by employing special structural benefits and advantageous displacement-dependent nonlinear damping property. The proposed energy harvesting system employs a lever systems combined with an X-shape supporting structure and demonstrates very adjustable stiffness and unique nonlinear damping characteristics which are very beneficial for energy harvesting. It is shown that the energy harvesting performance of the proposed system is directly determined by several easy-to-tune structural parameters and also by the relative displacement in a special nonlinear manner, which provides a great flexibility and/or a unique tool for tuning and improving energy harvesting efficiency via matching excitation frequencies and covering a broader frequency band. This study potentially provides a new insight into the design of energy harvesting systems by employing structural benefits and geometrical nonlinearities.

Continuous-time quantum walks on multilayer dendrimer networks

NASA Astrophysics Data System (ADS)

Galiceanu, Mircea; Strunz, Walter T.

2016-08-01

We consider continuous-time quantum walks (CTQWs) on multilayer dendrimer networks (MDs) and their application to quantum transport. A detailed study of properties of CTQWs is presented and transport efficiency is determined in terms of the exact and average return probabilities. The latter depends only on the eigenvalues of the connectivity matrix, which even for very large structures allows a complete analytical solution for this particular choice of network. In the case of MDs we observe an interplay between strong localization effects, due to the dendrimer topology, and good efficiency from the linear segments. We show that quantum transport is enhanced by interconnecting more layers of dendrimers.

Effective L/D: A Theoretical Approach to the Measurement of Aero-Structural Efficiency in Aircraft Design

NASA Technical Reports Server (NTRS)

Guynn, Mark D.

2015-01-01

There are many trade-offs in aircraft design that ultimately impact the overall performance and characteristics of the final design. One well recognized and well understood trade-off is that of wing weight and aerodynamic efficiency. Higher aerodynamic efficiency can be obtained by increasing wing span, usually at the expense of higher wing weight. The proper balance of these two competing factors depends on the objectives of the design. For example, aerodynamic efficiency is preeminent for sailplanes and long slender wings result. Although the wing weight-drag trade is universally recognized, aerodynamic efficiency and structural efficiency are not usually considered in combination. This paper discusses the concept of "aero-structural efficiency," which combines weight and drag characteristics. A metric to quantify aero-structural efficiency, termed effective L/D, is then derived and tested with various scenarios. Effective L/D is found to be a practical and robust means to simultaneously characterize aerodynamic and structural efficiency in the context of aircraft design. The primary value of the effective L/D metric is as a means to better communicate the combined system level impacts of drag and structural weight.

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

Nelson, Stacy; English, Shawn; Briggs, Timothy

Fiber-reinforced composite materials offer light-weight solutions to many structural challenges. In the development of high-performance composite structures, a thorough understanding is required of the composite materials themselves as well as methods for the analysis and failure prediction of the relevant composite structures. However, the mechanical properties required for the complete constitutive definition of a composite material can be difficult to determine through experimentation. Therefore, efficient methods are necessary that can be used to determine which properties are relevant to the analysis of a specific structure and to establish a structure's response to a material parameter that can only be definedmore » through estimation. The objectives of this paper deal with demonstrating the potential value of sensitivity and uncertainty quantification techniques during the failure analysis of loaded composite structures; and the proposed methods are applied to the simulation of the four-point flexural characterization of a carbon fiber composite material. Utilizing a recently implemented, phenomenological orthotropic material model that is capable of predicting progressive composite damage and failure, a sensitivity analysis is completed to establish which material parameters are truly relevant to a simulation's outcome. Then, a parameter study is completed to determine the effect of the relevant material properties' expected variations on the simulated four-point flexural behavior as well as to determine the value of an unknown material property. This process demonstrates the ability to formulate accurate predictions in the absence of a rigorous material characterization effort. Finally, the presented results indicate that a sensitivity analysis and parameter study can be used to streamline the material definition process as the described flexural characterization was used for model validation.« less

The photoelectrocatalytic activity, long term stability and corrosion performance of NiMo deposited titanium oxide nano-tubes for hydrogen production in alkaline medium

NASA Astrophysics Data System (ADS)

Mert, Mehmet Erman; Mert, Başak Doğru; Kardaş, Gülfeza; Yazıcı, Birgül

2017-11-01

In this study, titanium oxide nano-tubes are doped with Ni and Mo particles with various chemical compositions, in order to put forth the efficiency of single and binary coatings on hydrogen evolution reaction (HER) in 1 M KOH. The characterization was achieved by cyclic voltammetry, scanning electron microscopy and energy dispersive X-ray analysis. The water wettability characteristics of electrode surfaces were investigated using contact angle. The long-term catalyst stability and corrosion performance were determined by current-potential curves and electrochemical impedance spectroscopy. Furthermore, photoelectrochemical behavior was determined via linear sweep voltammetry. Results showed that, nano-structured Ni and Mo deposited titanium oxide nano-tubes decrease the hydrogen over potential and increase HER efficiency, it is stable over 168 h electrolysis and it exhibits higher corrosion performance.

Station corrections for the Katmai Region Seismic Network

USGS Publications Warehouse

Searcy, Cheryl K.

2003-01-01

Most procedures for routinely locating earthquake hypocenters within a local network are constrained to using laterally homogeneous velocity models to represent the Earth's crustal velocity structure. As a result, earthquake location errors may arise due to actual lateral variations in the Earth's velocity structure. Station corrections can be used to compensate for heterogeneous velocity structure near individual stations (Douglas, 1967; Pujol, 1988). The HYPOELLIPSE program (Lahr, 1999) used by the Alaska Volcano Observatory (AVO) to locate earthquakes in Cook Inlet and the Aleutian Islands is a robust and efficient program that uses one-dimensional velocity models to determine hypocenters of local and regional earthquakes. This program does have the capability of utilizing station corrections within it's earthquake location proceedure. The velocity structures of Cook Inlet and Aleutian volcanoes very likely contain laterally varying heterogeneities. For this reason, the accuracy of earthquake locations in these areas will benefit from the determination and addition of station corrections. In this study, I determine corrections for each station in the Katmai region. The Katmai region is defined to lie between latitudes 57.5 degrees North and 59.00 degrees north and longitudes -154.00 and -156.00 (see Figure 1) and includes Mount Katmai, Novarupta, Mount Martin, Mount Mageik, Snowy Mountain, Mount Trident, and Mount Griggs volcanoes. Station corrections were determined using the computer program VELEST (Kissling, 1994). VELEST inverts arrival time data for one-dimensional velocity models and station corrections using a joint hypocenter determination technique. VELEST can also be used to locate single events.

Optimized guide RNA structure for genome editing via Cas9

PubMed Central

Xu, Jianyong; Lian, Wei; Jia, Yuning; Li, Lingyun; Huang, Zhong

2017-01-01

The genome editing tool Cas9-gRNA (guide RNA) has been successfully applied in different cell types and organisms with high efficiency. However, more efforts need to be made to enhance both efficiency and specificity. In the current study, we optimized the guide RNA structure of Streptococcus pyogenes CRISPR (Clustered Regularly Interspaced Short Palindromic Repeats)/Cas (CRISPR-associated) system to improve its genome editing efficiency. Comparing with the original functional structure of guide RNA, which is composed of crRNA and tracrRNA, the widely used chimeric gRNA has shorter crRNA and tracrRNA sequence. The deleted RNA sequence could form extra loop structure, which might enhance the stability of the guide RNA structure and subsequently the genome editing efficiency. Thus the genome editing efficiency of different forms of guide RNA was tested. And we found that the chimeric structure of gRNA with original full length of crRNA and tracrRNA showed higher genome editing efficiency than the conventional chimeric structure or other types of gRNA we tested. Therefore our data here uncovered the new type of gRNA structure with higher genome editing efficiency. PMID:29212218

Structuring in complex plasma for nonlinearly screened dust particles

NASA Astrophysics Data System (ADS)

Tsytovich, Vadim; Gusein-zade, Namik

2014-03-01

An explanation is proposed for the recently discovered effect of spontaneous dusty plasma structuring (and the appearance of compact dust structures) under conditions of nonlinear dust screening. Physical processes are considered that make homogenous dusty plasma universally unstable and lead to the appearance of structures. It is shown for the first time that the efficiency of structuring increases substantially in the presence of plasma flows caused by the charging of nonlinearly screened dust grains. General results are obtained for arbitrary nonlinear screening, and special attention is paid to the model of nonlinear screening often used since 1964. The growth rate of structuring instability is derived. It is shown that, in the case of nonlinear screening, the structuring has a threshold determined by the friction of grains against the neutral gas. The theoretically obtained threshold agrees with recent experimental observations. The dispersion relation for dusty plasma structuring is shown to be similar to the dispersion relation for gravitational instability with an effective gravitational constant. The effective dust attraction caused by this instability is shown to be collective, and the dependence of the effective gravitational constant on the dust-to-ion density ratio is found explicitly for the first time. It is demonstrated that the proposed method of calculation of dust attraction by using the effective gravitational constant is the most efficient and straightforward. Understanding of the role of nonlinear screening gives deeper physical grounds for the theoretical interpretation of the observed phenomenon of dust crystal formation in complex plasmas.

Hierarchical bounding structures for efficient virial computations: Towards a realistic molecular description of cholesterics

NASA Astrophysics Data System (ADS)

Tortora, Maxime M. C.; Doye, Jonathan P. K.

2017-12-01

We detail the application of bounding volume hierarchies to accelerate second-virial evaluations for arbitrary complex particles interacting through hard and soft finite-range potentials. This procedure, based on the construction of neighbour lists through the combined use of recursive atom-decomposition techniques and binary overlap search schemes, is shown to scale sub-logarithmically with particle resolution in the case of molecular systems with high aspect ratios. Its implementation within an efficient numerical and theoretical framework based on classical density functional theory enables us to investigate the cholesteric self-assembly of a wide range of experimentally relevant particle models. We illustrate the method through the determination of the cholesteric behavior of hard, structurally resolved twisted cuboids, and report quantitative evidence of the long-predicted phase handedness inversion with increasing particle thread angles near the phenomenological threshold value of 45°. Our results further highlight the complex relationship between microscopic structure and helical twisting power in such model systems, which may be attributed to subtle geometric variations of their chiral excluded-volume manifold.

Comparative Evaluation of Different Optimization Algorithms for Structural Design Applications

NASA Technical Reports Server (NTRS)

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

1996-01-01

Non-linear programming algorithms play an important role in structural design optimization. Fortunately, several algorithms with computer codes are available. At NASA Lewis Research Centre, a project was initiated to assess the performance of eight different optimizers through the development of a computer code CometBoards. This paper summarizes the conclusions of that research. CometBoards was employed to solve sets of small, medium and large structural problems, using the eight different optimizers on a Cray-YMP8E/8128 computer. The reliability and efficiency of the optimizers were determined from the performance of these problems. For small problems, the performance of most of the optimizers could be considered adequate. For large problems, however, three optimizers (two sequential quadratic programming routines, DNCONG of IMSL and SQP of IDESIGN, along with Sequential Unconstrained Minimizations Technique SUMT) outperformed others. At optimum, most optimizers captured an identical number of active displacement and frequency constraints but the number of active stress constraints differed among the optimizers. This discrepancy can be attributed to singularity conditions in the optimization and the alleviation of this discrepancy can improve the efficiency of optimizers.

The loop structure and the RNA helicase p72/DDX17 influence the processing efficiency of the mice miR-132

PubMed Central

Remenyi, Judit; Bajan, Sarah; Fuller-Pace, Frances V.; Arthur, J. Simon C.; Hutvagner, Gyorgy

2016-01-01

miRNAs are small RNAs that are key regulators of gene expression in eukaryotic organisms. The processing of miRNAs is regulated by structural characteristics of the RNA and is also tightly controlled by auxiliary protein factors. Among them, RNA binding proteins play crucial roles to facilitate or inhibit miRNA maturation and can be controlled in a cell, tissue and species-specific manners or in response to environmental stimuli. In this study we dissect the molecular mechanism that promotes the overexpression of miR-132 in mice over its related, co-transcribed and co-regulated miRNA, miR-212. We have shown that the loop structure of miR-132 is a key determinant for its efficient processing in cells. We have also identified a range of RNA binding proteins that recognize the loop of miR-132 and influence both miR-132 and miR-212 processing. The DEAD box helicase p72/DDX17 was identified as a factor that facilitates the specific processing of miR-132. PMID:26947125

Structure of a BMI-1-Ring1B Polycomb Group Ubiquitin Ligase Complex

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

Li,Z.; Cao, R.; Wang, M.

2006-01-01

Polycomb group (PcG) proteins Bmi-1 and Ring1B are core subunits of the PRC1 complex which plays important roles in the regulation of Hox gene expression, X-chromosome inactivation, tumorigenesis and stem cell self-renewal. The RING finger protein Ring1B is an E3 ligase that participates in the ubiquitination of lysine 119 of histone H2A, and the binding of Bmi-1 stimulates the E3 ligase activity. We have mapped the regions of Bmi-1 and Ring1B required for efficient ubiquitin transfer and determined a 2.5 Angstroms structure of the Bmi-1-Ring1B core domain complex. The structure reveals that Ring1B 'hugs' Bmi-1 through extensive RING domain contactsmore » and its N-terminal tail wraps around Bmi-1. The two regions of interaction have a synergistic effect on the E3 ligase activity. Our analyses suggest a model where the Bmi-1-Ring1B complex stabilizes the interaction between the E2 enzyme and the nucleosomal substrate to allow efficient ubiquitin transfer.« less

Dynamic modeling of potentially conflicting energy reduction strategies for residential structures in semi-arid climates.

PubMed

Hester, Nathan; Li, Ke; Schramski, John R; Crittenden, John

2012-04-30

Globally, residential energy consumption continues to rise due to a variety of trends such as increasing access to modern appliances, overall population growth, and the overall increase of electricity distribution. Currently, residential energy consumption accounts for approximately one-fifth of total U.S. energy consumption. This research analyzes the effectiveness of a range of energy-saving measures for residential houses in semi-arid climates. These energy-saving measures include: structural insulated panels (SIP) for exterior wall construction, daylight control, increased window area, efficient window glass suitable for the local weather, and several combinations of these. Our model determined that energy consumption is reduced by up to 6.1% when multiple energy savings technologies are combined. In addition, pre-construction technologies (structural insulated panels (SIPs), daylight control, and increased window area) provide roughly 4 times the energy savings when compared to post-construction technologies (window blinds and efficient window glass). The model also illuminated the importance variations in local climate and building configuration; highlighting the site-specific nature of this type of energy consumption quantification for policy and building code considerations. Published by Elsevier Ltd.

Carrier separation and transport in perovskite solar cells studied by nanometre-scale profiling of electrical potential

PubMed Central

Jiang, Chun-Sheng; Yang, Mengjin; Zhou, Yuanyuan; To, Bobby; Nanayakkara, Sanjini U.; Luther, Joseph M.; Zhou, Weilie; Berry, Joseph J.; van de Lagemaat, Jao; Padture, Nitin P.; Zhu, Kai; Al-Jassim, Mowafak M.

2015-01-01

Organometal–halide perovskite solar cells have greatly improved in just a few years to a power conversion efficiency exceeding 20%. This technology shows unprecedented promise for terawatt-scale deployment of solar energy because of its low-cost, solution-based processing and earth-abundant materials. We have studied charge separation and transport in perovskite solar cells—which are the fundamental mechanisms of device operation and critical factors for power output—by determining the junction structure across the device using the nanoelectrical characterization technique of Kelvin probe force microscopy. The distribution of electrical potential across both planar and porous devices demonstrates p–n junction structure at the TiO2/perovskite interfaces and minority-carrier diffusion/drift operation of the devices, rather than the operation mechanism of either an excitonic cell or a p-i-n structure. Combining the potential profiling results with solar cell performance parameters measured on optimized and thickened devices, we find that carrier mobility is a main factor that needs to be improved for further gains in efficiency of the perovskite solar cells. PMID:26411597

Carrier Separation and Transport in Perovskite Solar Cells Studied by Nanometre-Scale Profiling of Electrical Potential

DOE PAGES

Jiang, Chun-Sheng; Yang, Mengjin; Zhou, Yuanyuan; ...

2015-09-28

Organometal–halide perovskite solar cells have greatly improved in just a few years to a power conversion efficiency exceeding 20%. This technology shows unprecedented promise for terawatt-scale deployment of solar energy because of its low-cost, solution-based processing and earth-abundant materials. We have studied charge separation and transport in perovskite solar cells—which are the fundamental mechanisms of device operation and critical factors for power output—by determining the junction structure across the device using the nanoelectrical characterization technique of Kelvin probe force microscopy. Moreover, the distribution of electrical potential across both planar and porous devices demonstrates p–n junction structure at the TiO2/perovskite interfacesmore » and minority-carrier diffusion/drift operation of the devices, rather than the operation mechanism of either an excitonic cell or a p-i-n structure. When we combined the potential profiling results with solar cell performance parameters measured on optimized and thickened devices, we find that carrier mobility is a main factor that needs to be improved for further gains in efficiency of the perovskite solar cells.« less

Performance Trend of Different Algorithms for Structural Design Optimization

NASA Technical Reports Server (NTRS)

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

1996-01-01

Nonlinear programming algorithms play an important role in structural design optimization. Fortunately, several algorithms with computer codes are available. At NASA Lewis Research Center, a project was initiated to assess performance of different optimizers through the development of a computer code CometBoards. This paper summarizes the conclusions of that research. CometBoards was employed to solve sets of small, medium and large structural problems, using different optimizers on a Cray-YMP8E/8128 computer. The reliability and efficiency of the optimizers were determined from the performance of these problems. For small problems, the performance of most of the optimizers could be considered adequate. For large problems however, three optimizers (two sequential quadratic programming routines, DNCONG of IMSL and SQP of IDESIGN, along with the sequential unconstrained minimizations technique SUMT) outperformed others. At optimum, most optimizers captured an identical number of active displacement and frequency constraints but the number of active stress constraints differed among the optimizers. This discrepancy can be attributed to singularity conditions in the optimization and the alleviation of this discrepancy can improve the efficiency of optimizers.

Structurally Engineered Nanoporous Ta2O5-x Selector-Less Memristor for High Uniformity and Low Power Consumption.

PubMed

Kwon, Soonbang; Kim, Tae-Wook; Jang, Seonghoon; Lee, Jae-Hwang; Kim, Nam Dong; Ji, Yongsung; Lee, Chul-Ho; Tour, James M; Wang, Gunuk

2017-10-04

A memristor architecture based on metal-oxide materials would have great promise in achieving exceptional energy efficiency and higher scalability in next-generation electronic memory systems. Here, we propose a facile method for fabricating selector-less memristor arrays using an engineered nanoporous Ta 2 O 5-x architecture. The device was fabricated in the form of crossbar arrays, and it functions as a switchable rectifier with a self-embedded nonlinear switching behavior and ultralow power consumption (∼2.7 × 10 -6 W), which results in effective suppression of crosstalk interference. In addition, we determined that the essential switching elements, such as the programming power, the sneak current, the nonlinearity value, and the device-to-device uniformity, could be enhanced by in-depth structural engineering of the pores in the Ta 2 O 5-x layer. Our results, on the basis of the structural engineering of metal-oxide materials, could provide an attractive approach for fabricating simple and cost-efficient memristor arrays with acceptable device uniformity and low power consumption without the need for additional addressing selectors.

Linking the brown and green: nutrient transformation and fate in the Sarracenia microecosystem.

PubMed

Butler, Jessica L; Gotelli, Nicholas J; Ellison, Aaron M

2008-04-01

Linkages between detritus-based ("brown") food webs and producer-based ("green") food webs are critical components of ecosystem functionality, but these linkages are hard to study because it is difficult to measure release of nutrients by brown food webs and their subsequent uptake by plants. In a three-month greenhouse experiment, we examined how the detritus-based food web inhabiting rain-filled leaves of the pitcher plant Sarracenia purpurea affects nitrogen transformation and its subsequent uptake by the plant itself. We used isotopically enriched prey (detritus) and soluble inorganic nitrogen, and manipulated food web structure to determine whether the presence of a complete brown web influences uptake efficiency of nitrogen by the plant. Uptake efficiency of soluble inorganic nitrogen was greater than that of nitrogen derived from mineralized prey. Contrary to expectation, there was no effect of the presence in the food web of macroinvertebrates on uptake efficiency of either form of nitrogen. Further, uptake efficiency of prey-derived nitrogen did not differ significantly among S. purpurea and two congeneric species (S. flava and S. alata) that lack associated food webs. Although upper trophic levels of this brown food web actively process detritus, it is the activity of the microbial component of this web that ultimately determines nitrogen availability for S. purpurea.

First determination of the valence band dispersion of CH3NH3PbI3 hybrid organic-inorganic perovskite

NASA Astrophysics Data System (ADS)

Lee, Min-I.; Barragán, Ana; Nair, Maya N.; Jacques, Vincent L. R.; Le Bolloc'h, David; Fertey, Pierre; Jemli, Khaoula; Lédée, Ferdinand; Trippé-Allard, Gaëlle; Deleporte, Emmanuelle; Taleb-Ibrahimi, Amina; Tejeda, Antonio

2017-07-01

The family of hybrid organic-inorganic halide perovskites is in the limelight because of their recently discovered high photovoltaic efficiency. These materials combine photovoltaic energy conversion efficiencies exceeding 22% and low-temperature and low-cost processing in solution; a breakthrough in the panorama of renewable energy. Solar cell operation relies on the excitation of the valence band electrons to the conduction band by solar photons. One factor strongly impacting the absorption efficiency is the band dispersion. The band dispersion has been extensively studied theoretically, but no experimental information was available. Herein, we present the first experimental determination of the valence band dispersion of methylammonium lead halide in the tetragonal phase. Our results pave the way for contrasting the electronic hopping or the electron effective masses in different theories by comparing to our experimental bands. We also show a significant broadening of the electronic states, promoting relaxed conditions for photon absorption, and demonstrate that the tetragonal structure associated to the octahedra network distortion below 50 °C induces only a minor modification of the electronic bands, with respect to the cubic phase at high temperature, thus minimizing the impact of the cubic-tetragonal transition on solar cell efficiencies.

Relationship of Non-Structural Forms of Social Interaction with Problems of Social and Psychological Adaptation of Students Prone to Chemical Addictions

ERIC Educational Resources Information Center

Gilemkhanova, Elvira N.

2016-01-01

The changes in contemporary social and cultural environment determine the necessity to increase the efficiency of adaptive mechanisms, especially for those categories of people who are subject to social risks. One of those categories is students prone to chemical addictions. To study the relationship of forms of social interaction with problems of…

Control of base-excited dynamical systems through piezoelectric energy harvesting absorber

NASA Astrophysics Data System (ADS)

Abdelmoula, H.; Dai, H. L.; Abdelkefi, A.; Wang, L.

2017-09-01

The spring-mass absorber usually offers a good control to dynamical systems under direct base excitations for a specific value of the excitation frequency. As the vibrational energy of a primary dynamical system is transferred to the absorber, it gets dissipated. In this study, this energy is no longer dissipated but converted to available electrical power by designing efficient energy harvesters. A novel design of a piezoelectric beam installed inside an elastically-mounted dynamical system undergoing base excitations is considered. A design is carried out in order to determine the properties and dimensions of the energy harvester with the constraint of simultaneously decreasing the oscillating amplitudes of the primary dynamical system and increasing the harvested power of the energy harvesting absorber. An analytical model for the coupled system is constructed using Euler-Lagrange principle and Galerkin discretization. Different strategies for controlling the primary structure displacement and enhancing the harvested power as functions of the electrical load resistance and thickness of the beam substrate are performed. The linear polynomial approximation of the system’s key parameters as a function of the beam’s substrate thickness is first carried out. Then, the gradient method is applied to determine the adequate values of the electrical load resistance and thickness of the substrate under the constraints of minimizing the amplitudes of the primary structure or maximizing the levels of the harvested power. After that, an iterative strategy is considered in order to simultaneously minimize the amplitudes of the primary structure and maximize the levels of the harvested power as functions of the thickness of the substrate and electrical load resistance. In addition to harmonic excitations, the coupled system subjected to a white noise is explored. Through this analysis, the load resistance and thickness of the substrate of the piezoelectric energy harvester are determined. It is shown that, in addition to efficiently control the oscillating amplitudes of the primary structure, broadband resonance regions can take place and hence high levels of the harvested power are obtained.

[Design of high-efficiency double compound parabolic concentrator system in near infrared noninvasive biochemical analysis].

PubMed

Gao, Jing; Lu, Qi-Peng; Peng, Zhong-Qi; Ding, Hai-Quan; Gao, Hong-Zhi

2013-05-01

High signal-to-noise ratio (SNR) of system is necessary to obtain accurate blood components in near infrared noninvasive biochemical analysis. In order to improve SNR of analytical system, high-efficiency double compound parabolic concentrator (DCPC) system was researched, which was aimed at increasing light utilization efficiency. Firstly, with the request of collection efficiency in near infrared noninvasive biochemical analysis, the characteristic of emergent rays through compound parabolic concentrator (CPC) was analyzed. Then the maximum focusing angle range of the first stage CPC was determined. Secondly, the light utilization efficiency of truncated type was compared with standard DCPC, thus the best structure parameters of DCPC system were optimized. Lastly, combined with optical parameters of skin tissue, calculations were operated when incident wavelength is 1 000 nm. The light utilization efficiency of DCPC system, CPC-focusing mirror system, and non-optical collecting system was calculated. The results show that the light utilization efficiency of the three optical systems is 1.46%, 0.84% and 0.26% respectively. So DCPC system enhances collecting ability for human diffuse reflection light, and helps improve SNR of noninvasive biochemical analysis system and overall analysis accuracy effectively.

Swimming mechanics and propulsive efficiency in the chambered nautilus

NASA Astrophysics Data System (ADS)

Neil, Thomas R.; Askew, Graham N.

2018-02-01

The chambered nautilus (Nautilus pompilius) encounters severe environmental hypoxia during diurnal vertical movements in the ocean. The metabolic cost of locomotion (Cmet) and swimming performance depend on how efficiently momentum is imparted to the water and how long on-board oxygen stores last. While propulsive efficiency is generally thought to be relatively low in jet propelled animals, the low Cmet in Nautilus indicates that this is not the case. We measured the wake structure in Nautilus during jet propulsion swimming, to determine their propulsive efficiency. Animals swam with either an anterior-first or posterior-first orientation. With increasing swimming speed, whole cycle propulsive efficiency increased during posterior-first swimming but decreased during anterior-first swimming, reaching a maximum of 0.76. The highest propulsive efficiencies were achieved by using an asymmetrical contractile cycle in which the fluid ejection phase was relatively longer than the refilling phase, reducing the volume flow rate of the ejected fluid. Our results demonstrate that a relatively high whole cycle propulsive efficiency underlies the low Cmet in Nautilus, representing a strategy to reduce the metabolic demands in an animal that spends a significant part of its daily life in a hypoxic environment.

System and method to determine electric motor efficiency using an equivalent circuit

DOEpatents

Lu, Bin; Habetler, Thomas G.

2015-10-27

A system and method for determining electric motor efficiency includes a monitoring system having a processor programmed to determine efficiency of an electric motor under load while the electric motor is online. The determination of motor efficiency is independent of a rotor speed measurement. Further, the efficiency is based on a determination of stator winding resistance, an input voltage, and an input current. The determination of the stator winding resistance occurs while the electric motor under load is online.

System and method to determine electric motor efficiency using an equivalent circuit

DOEpatents

Lu, Bin [Kenosha, WI; Habetler, Thomas G [Snellville, GA

2011-06-07

A system and method for determining electric motor efficiency includes a monitoring system having a processor programmed to determine efficiency of an electric motor under load while the electric motor is online. The determination of motor efficiency is independent of a rotor speed measurement. Further, the efficiency is based on a determination of stator winding resistance, an input voltage, and an input current. The determination of the stator winding resistance occurs while the electric motor under load is online.

Effect of Phenotypic Residual Feed Intake and Dietary Forage Content on the Rumen Microbial Community of Beef Cattle

PubMed Central

Carberry, Ciara A.; Kenny, David A.; Han, Sukkyan; McCabe, Matthew S.

2012-01-01

Feed-efficient animals have lower production costs and reduced environmental impact. Given that rumen microbial fermentation plays a pivotal role in host nutrition, the premise that rumen microbiota may contribute to host feed efficiency is gaining momentum. Since diet is a major factor in determining rumen community structure and fermentation patterns, we investigated the effect of divergence in phenotypic residual feed intake (RFI) on ruminal community structure of beef cattle across two contrasting diets. PCR-denaturing gradient gel electrophoresis (DGGE) and quantitative PCR (qPCR) were performed to profile the rumen bacterial population and to quantify the ruminal populations of Entodinium spp., protozoa, Fibrobacter succinogenes, Ruminococcus flavefaciens, Ruminococcus albus, Prevotella brevis, the genus Prevotella, and fungi in 14 low (efficient)- and 14 high (inefficient)-RFI animals offered a low-energy, high-forage diet, followed by a high-energy, low-forage diet. Canonical correspondence and Spearman correlation analyses were used to investigate associations between physiological variables and rumen microbial structure and specific microbial populations, respectively. The effect of RFI on bacterial profiles was influenced by diet, with the association between RFI group and PCR-DGGE profiles stronger for the higher forage diet. qPCR showed that Prevotella abundance was higher (P < 0.0001) in inefficient animals. A higher (P < 0.0001) abundance of Entodinium and Prevotella spp. and a lower (P < 0.0001) abundance of Fibrobacter succinogenes were observed when animals were offered the low-forage diet. Thus, differences in the ruminal microflora may contribute to host feed efficiency, although this effect may also be modulated by the diet offered. PMID:22562991

Effect of phenotypic residual feed intake and dietary forage content on the rumen microbial community of beef cattle.

PubMed

Carberry, Ciara A; Kenny, David A; Han, Sukkyan; McCabe, Matthew S; Waters, Sinead M

2012-07-01

Feed-efficient animals have lower production costs and reduced environmental impact. Given that rumen microbial fermentation plays a pivotal role in host nutrition, the premise that rumen microbiota may contribute to host feed efficiency is gaining momentum. Since diet is a major factor in determining rumen community structure and fermentation patterns, we investigated the effect of divergence in phenotypic residual feed intake (RFI) on ruminal community structure of beef cattle across two contrasting diets. PCR-denaturing gradient gel electrophoresis (DGGE) and quantitative PCR (qPCR) were performed to profile the rumen bacterial population and to quantify the ruminal populations of Entodinium spp., protozoa, Fibrobacter succinogenes, Ruminococcus flavefaciens, Ruminococcus albus, Prevotella brevis, the genus Prevotella, and fungi in 14 low (efficient)- and 14 high (inefficient)-RFI animals offered a low-energy, high-forage diet, followed by a high-energy, low-forage diet. Canonical correspondence and Spearman correlation analyses were used to investigate associations between physiological variables and rumen microbial structure and specific microbial populations, respectively. The effect of RFI on bacterial profiles was influenced by diet, with the association between RFI group and PCR-DGGE profiles stronger for the higher forage diet. qPCR showed that Prevotella abundance was higher (P < 0.0001) in inefficient animals. A higher (P < 0.0001) abundance of Entodinium and Prevotella spp. and a lower (P < 0.0001) abundance of Fibrobacter succinogenes were observed when animals were offered the low-forage diet. Thus, differences in the ruminal microflora may contribute to host feed efficiency, although this effect may also be modulated by the diet offered.

Technology support of the handover: promoting observability, flexibility and efficiency.

PubMed

Patterson, Emily S

2012-12-01

Efforts to standardise data elements and increase the comprehensiveness of information included in patient handovers have produced a growing interest in augmenting the verbal exchange of information with written communications conducted through health information technology (HIT). The aim of this perspective is to offer recommendations to optimise technology support of handovers, based on a review of the relevant scientific literature. Review of the literature on human factors and the study of communication produced three recommendations. The first entails making available "shared knowledge" relevant to the handover and subsequent clinical management with intended and unintended recipients. The second is to create a flexible narrative structure (unstructured text fields) for human-human communications facilitated by technology. The third recommendation is to avoid reliance on real-time data entry during busy periods. Implementing these recommendations is anticipated to increase the observability (the ability to readily determine current status), flexibility, and efficiency of HIT-supported patient handovers. Anticipated benefits of technology-supported handovers include reducing reliance on human memory, increasing the efficiency and structure of the verbal exchange, avoiding readbacks of numeric data, and aiding clinical management following the handover. In cases when verbal handovers are delayed, do not occur, or involve members of the health care team without first-hand access to critical information, making 'common ground' observable for all recipients, creating a flexible narrative structure for communication and avoiding reliance on real-time data entry during the busiest times has implications for HIT design and day to day data entry and management operations. Benefits include increased observability, flexibility, and efficiency of HIT-supported patient handovers.

10 CFR 431.17 - Determination of efficiency.

Code of Federal Regulations, 2013 CFR

2013-01-01

... state-registered professional engineer, who is qualified to perform an evaluation of electric motor... EQUIPMENT Electric Motors Test Procedures, Materials Incorporated and Methods of Determining Efficiency § 431.17 Determination of efficiency. When a party determines the energy efficiency of an electric motor...

Investigation on Fluorescence Quenching Mechanism of Perylene Diimide Dyes by Graphene Oxide.

PubMed

Zhao, Yuzhen; Li, Kexuan; He, Zemin; Zhang, Yongming; Zhao, Yang; Zhang, Haiquan; Miao, Zongcheng

2016-11-30

Perylene diimide derivatives were used as probes to investigate the effect of the molecular structures on the fluorescence quenching mechanism in a perylene diimide/graphene oxide system. The electrons transferred from the excited state of dyes to the conductive band of graphene oxide with different concentrations were determined by fluorescence spectra. The results indicated that the quenching efficiency of perylene diimides by graphene oxide was not only dependent on the difference between the lowest unoccupied molecular orbital level of dyes and the conduction band of the graphene oxide, but also mainly on the difference in the molecular structures.

Chaotic structure of oil prices

NASA Astrophysics Data System (ADS)

Bildirici, Melike; Sonustun, Fulya Ozaksoy

2018-01-01

The fluctuations in oil prices are very complicated and therefore, it is unable to predict its effects on economies. For modelling complex system of oil prices, linear economic models are not sufficient and efficient tools. Thus, in recent years, economists attached great attention to non-linear structure of oil prices. For analyzing this relationship, GARCH types of models were used in some papers. Distinctively from the other papers, in this study, we aimed to analyze chaotic pattern of oil prices. Thus, it was used the Lyapunov Exponents and Hennon Map to determine chaotic behavior of oil prices for the selected time period.

X-ray Fluorescence Holography: Principles, Apparatus, and Applications

NASA Astrophysics Data System (ADS)

Hayashi, Kouichi; Korecki, Pawel

2018-06-01

X-ray fluorescence holography (XFH) is an atomic structure determination technique that combines the capabilities of X-ray diffraction and X-ray fluorescence spectroscopy. It provides a unique means of gaining fully three-dimensional information about the local atomic structure and lattice site positions of selected elements inside compound samples. In this work, we discuss experimental and theoretical aspects that are essential for the efficient recording and analysis of X-ray fluorescence holograms and review the most recent advances in XFH. We describe experiments performed with brilliant synchrotron radiation as well as with tabletop setups that employ conventional X-ray tubes.

Application of the probabilistic approximate analysis method to a turbopump blade analysis. [for Space Shuttle Main Engine

NASA Technical Reports Server (NTRS)

Thacker, B. H.; Mcclung, R. C.; Millwater, H. R.

1990-01-01

An eigenvalue analysis of a typical space propulsion system turbopump blade is presented using an approximate probabilistic analysis methodology. The methodology was developed originally to investigate the feasibility of computing probabilistic structural response using closed-form approximate models. This paper extends the methodology to structures for which simple closed-form solutions do not exist. The finite element method will be used for this demonstration, but the concepts apply to any numerical method. The results agree with detailed analysis results and indicate the usefulness of using a probabilistic approximate analysis in determining efficient solution strategies.

Efficient reanalysis of structures by a direct modification method. [local stiffness modifications of large structures

NASA Technical Reports Server (NTRS)

Raibstein, A. I.; Kalev, I.; Pipano, A.

1976-01-01

A procedure for the local stiffness modifications of large structures is described. It enables structural modifications without an a priori definition of the changes in the original structure and without loss of efficiency due to multiple loading conditions. The solution procedure, implemented in NASTRAN, involved the decomposed stiffness matrix and the displacement vectors of the original structure. It solves the modified structure exactly, irrespective of the magnitude of the stiffness changes. In order to investigate the efficiency of the present procedure and to test its applicability within a design environment, several real and large structures were solved. The results of the efficiency studies indicate that the break-even point of the procedure varies between 8% and 60% stiffness modifications, depending upon the structure's characteristics and the options employed.

Gaussian process based intelligent sampling for measuring nano-structure surfaces

NASA Astrophysics Data System (ADS)

Sun, L. J.; Ren, M. J.; Yin, Y. H.

2016-09-01

Nanotechnology is the science and engineering that manipulate matters at nano scale, which can be used to create many new materials and devices with a vast range of applications. As the nanotech product increasingly enters the commercial marketplace, nanometrology becomes a stringent and enabling technology for the manipulation and the quality control of the nanotechnology. However, many measuring instruments, for instance scanning probe microscopy, are limited to relatively small area of hundreds of micrometers with very low efficiency. Therefore some intelligent sampling strategies should be required to improve the scanning efficiency for measuring large area. This paper presents a Gaussian process based intelligent sampling method to address this problem. The method makes use of Gaussian process based Bayesian regression as a mathematical foundation to represent the surface geometry, and the posterior estimation of Gaussian process is computed by combining the prior probability distribution with the maximum likelihood function. Then each sampling point is adaptively selected by determining the position which is the most likely outside of the required tolerance zone among the candidates and then inserted to update the model iteratively. Both simulationson the nominal surface and manufactured surface have been conducted on nano-structure surfaces to verify the validity of the proposed method. The results imply that the proposed method significantly improves the measurement efficiency in measuring large area structured surfaces.

[Survival strategy of photosynthetic organisms. 1. Variability of the extent of light-harvesting pigment aggregation as a structural factor optimizing the function of oligomeric photosynthetic antenna. Model calculations].

PubMed

Fetisova, Z G

2004-01-01

In accordance with our concept of rigorous optimization of photosynthetic machinery by a functional criterion, this series of papers continues purposeful search in natural photosynthetic units (PSU) for the basic principles of their organization that we predicted theoretically for optimal model light-harvesting systems. This approach allowed us to determine the basic principles for the organization of a PSU of any fixed size. This series of papers deals with the problem of structural optimization of light-harvesting antenna of variable size controlled in vivo by the light intensity during the growth of organisms, which accentuates the problem of antenna structure optimization because optimization requirements become more stringent as the PSU increases in size. In this work, using mathematical modeling for the functioning of natural PSUs, we have shown that the aggregation of pigments of model light-harvesting antenna, being one of universal optimizing factors, furthermore allows controlling the antenna efficiency if the extent of pigment aggregation is a variable parameter. In this case, the efficiency of antenna increases with the size of the elementary antenna aggregate, thus ensuring the high efficiency of the PSU irrespective of its size; i.e., variation in the extent of pigment aggregation controlled by the size of light-harvesting antenna is biologically expedient.

Efficient transfer of genetic material into mammalian cells using Starburst polyamidoamine dendrimers.

PubMed Central

Kukowska-Latallo, J F; Bielinska, A U; Johnson, J; Spindler, R; Tomalia, D A; Baker, J R

1996-01-01

Starburst polyamidoamine dendrimers are a new class of synthetic polymers with unique structural and physical characteristics. These polymers were investigated for the ability to bind DNA and enhance DNA transfer and expression in a variety of mammalian cell lines. Twenty different types of polyamidoamine dendrimers were synthesized, and the polymer structure was confirmed using well-defined analytical techniques. The efficiency of plasmid DNA transfection using dendrimers was examined using two reporter gene systems: firefly luciferase and bacterial beta-galactosidase. The transfections were performed using various dendrimers, and levels of expression of the reporter protein were determined. Highly efficient transfection of a broad range of eukaryotic cells and cell lines was achieved with minimal cytotoxicity using the DNA/dendrimer complexes. However, the ability to transfect cells was restricted to certain types of dendrimers and in some situations required the presence of additional compounds, such as DEAE-dextran, that appeared to alter the nature of the complex. A few cell lines demonstrated enhanced transfection with the addition of chloroquine, indicating endosomal localization of the complexes. The capability of a dendrimer to transfect cells appeared to depend on the size, shape, and number of primary amino groups on the surface of the polymer. However, the specific dendrimer most efficient in achieving transfection varied between different types of cells. These studies demonstrate that Starburst dendrimers can transfect a wide variety of cell types in vitro and offer an efficient method for producing permanently transfected cell lines. Images Fig. 1 Fig. 2 Fig. 4 PMID:8643500

Theoretical investigations on diamondoids (CnHm, n = 10-41): Nomenclature, structural stabilities, and gap distributions

NASA Astrophysics Data System (ADS)

Wang, Ya-Ting; Zhao, Yu-Jun; Liao, Ji-Hai; Yang, Xiao-Bao

2018-01-01

Combining the congruence check and the first-principles calculations, we have systematically investigated the structural stabilities and gap distributions of possible diamondoids (CnHm) with the carbon numbers (n) from 10 to 41. A simple method for the nomenclature is proposed, which can be used to distinguish and screen the candidates with high efficiency. Different from previous theoretical studies, the possible diamondoids can be enumerated according to our nomenclature, without any pre-determination from experiments. The structural stabilities and electronic properties have been studied by density functional based tight binding and first-principles methods, where a nearly linear correlation is found between the energy gaps obtained by these two methods. According to the formation energy of structures, we have determined the stable configurations as a function of chemical potential. The maximum and minimum energy gaps are found to be dominated by the shape of diamondoids for clusters with a given number of carbon atoms, while the gap decreases in general as the size increases due to the quantum confinement.

Composite isogrid structures for parabolic surfaces

NASA Technical Reports Server (NTRS)

Silverman, Edward M. (Inventor); Boyd, Jr., William E. (Inventor); Rhodes, Marvin D. (Inventor); Dyer, Jack E. (Inventor)

2000-01-01

The invention relates to high stiffness parabolic structures utilizing integral reinforced grids. The parabolic structures implement the use of isogrid structures which incorporate unique and efficient orthotropic patterns for efficient stiffness and structural stability.

The structure of the L3 loop from the hepatitis delta virus ribozyme: a syn cytidine.

PubMed Central

Lynch, S R; Tinoco, I

1998-01-01

The structure of the L3 central hairpin loop isolated from the antigenomic sequence of the hepatitis delta virus ribozyme with the P2 and P3 stems from the ribozyme stacked on top of the loop has been determined by NMR spectroscopy. The 26 nt stem-loop structure contains nine base pairs and a 7 nt loop (5'-UCCUCGC-3'). This hairpin loop is critical for efficient catalysis in the intact ribozyme. The structure was determined using homonuclear and heteronuclear NMR techniques on non-labeled and15N-labeled RNA oligonucleotides. The overall root mean square deviation for the structure was 1.15 A (+/- 0.28 A) for the loop and the closing C.G base pair and 0.90 A (+/- 0.18 A) for the loop and the closing C.G base pair but without the lone purine in the loop, which is not well defined in the structure. The structure indicates a U.C base pair between the nucleotides on the 5'- and 3'-ends of the loop. This base pair is formed with a single hydrogen bond involving the cytosine exocyclic amino proton and the carbonyl O4 of the uracil. The most unexpected finding in the loop is a syn cytidine. While not unprecedented, syn pyrimidines are highly unusual. This one can be confidently established by intranucleotide distances between the ribose and the base determined by NMR spectroscopy. A similar study of the structure of this loop showed a somewhat different three-dimensional structure. A discussion of differences in the two structures, as well as possible sites of interaction with the cleavage site, will be presented. PMID:9461457

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

Michalska, Karolina; Cuff, Marianne E.; Structural Biology Center, Biosciences Division, Argonne National Laboratory

The crystal structure of 2-oxo-3-deoxygalactonate kinase from the De Ley–Doudoroff pathway of galactose metabolism has been determined at 2.1 Å resolution. In most organisms, efficient d-galactose utilization requires the highly conserved Leloir pathway that converts d-galactose to d-glucose 1-phosphate. However, in some bacterial and fungal species alternative routes of d-galactose assimilation have been identified. In the so-called De Ley–Doudoroff pathway, d-galactose is metabolized into pyruvate and d-glyceraldehyde 3-phosphate in five consecutive reactions carried out by specific enzymes. The penultimate step in this pathway involves the phosphorylation of 2-oxo-3-deoxygalactonate to 2-oxo-3-deoxygalactonate 6-phosphate catalyzed by 2-oxo-3-deoxygalactonate kinase, with ATP serving as amore » phosphoryl-group donor. Here, a crystal structure of 2-oxo-3-deoxygalactonate kinase from Klebsiella pneumoniae determined at 2.1 Å resolution is reported, the first structure of an enzyme from the De Ley–Doudoroff pathway. Structural comparison indicates that the enzyme belongs to the ASKHA (acetate and sugar kinases/hsc70/actin) family of phosphotransferases. The protein is composed of two α/β domains, each of which contains a core common to all family members. Additional elements introduced between conserved structural motifs define the unique features of 2-oxo-3-deoxygalactonate kinase and possibly determine the biological function of the protein.« less

Knowledge of damage identification about tensegrities via flexibility disassembly

NASA Astrophysics Data System (ADS)

Jiang, Ge; Feng, Xiaodong; Du, Shigui

2017-12-01

Tensegrity structures composing of continuous cables and discrete struts are under tension and compression, respectively. In order to determine the damage extents of tensegrity structures, a new method for tensegrity structural damage identification is presented based on flexibility disassembly. To decompose a tensegrity structural flexibility matrix into the matrix represention of the connectivity between degress-of-freedoms and the diagonal matrix comprising of magnitude informations. Step 1: Calculate perturbation flexibility; Step 2: Compute the flexibility connectivity matrix and perturbation flexibility parameters; Step 3: Calculate the perturbation stiffness parameters. The efficiency of the proposed method is demonstrated by a numeical example comprising of 12 cables and 4 struts with pretensioned. Accurate identification of local damage depends on the availability of good measured data, an accurate and reasonable algorithm.

Pattern changes in determinants of Chinese emissions

NASA Astrophysics Data System (ADS)

Mi, Zhifu; Meng, Jing; Guan, Dabo; Shan, Yuli; Liu, Zhu; Wang, Yutao; Feng, Kuishuang; Wei, Yi-Ming

2017-07-01

The Chinese economy has been recovering slowly from the global financial crisis, but it cannot achieve the same rapid development of the pre-recession period. Instead, the country has entered a new phase of economic development—a ‘new normal’. We use a structural decomposition analysis and environmental input-output analysis to estimate the determinants of China’s carbon emission changes during 2005-2012. China’s imports are linked to a global multi-regional input-output model based on the Global Trade and Analysis Project database to calculate the embodied CO2 emissions in imports. We find that the global financial crisis has affected the drivers of China’s carbon emission growth. From 2007 to 2010, the CO2 emissions induced by China’s exports dropped, whereas emissions induced by capital formation grew rapidly. In the ‘new normal’, the strongest factors that offset CO2 emissions have shifted from efficiency gains to structural upgrading. Efficiency was the strongest factor offsetting China’s CO2 emissions before 2010 but drove a 1.4% increase in emissions in the period 2010-2012. By contrast, production structure and consumption patterns caused a 2.6% and 1.3% decrease, respectively, in China’s carbon emissions from 2010 to 2012. In addition, China tends to shift gradually from an investment to a consumption-driven economy. The proportion of CO2 emissions induced by consumption had a declining trend before 2010 but grew from 28.6%-29.1% during 2010-2012.

The mechanism of RNA 5' capping with NAD +, NADH and desphospho-CoA

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

Bird, Jeremy G.; Zhang, Yu; Tian, Yuan

The chemical nature of the 5' end of RNA is a key determinant of RNA stability, processing, localization and translation efficiency and has been proposed to provide a layer of ‘epitranscriptomic’ gene regulation. Recently it has been shown that some bacterial RNA species carry a 5'-end structure reminiscent of the 5' 7-methylguanylate ‘cap’ in eukaryotic RNA. In particular, RNA species containing a 5'-end nicotinamide adenine dinucleotide (NAD+) or 3'-desphospho-coenzyme A (dpCoA) have been identified in both Gram-negative and Gram-positive bacteria. It has been proposed that NAD+, reduced NAD+ (NADH) and dpCoA caps are added to RNA after transcription initiation, inmore » a manner analogous to the addition of 7-methylguanylate caps. Here we show instead that NAD+, NADH and dpCoA are incorporated into RNA during transcription initiation, by serving as non-canonical initiating nucleotides (NCINs) for de novo transcription initiation by cellular RNA polymerase (RNAP). We further show that both bacterial RNAP and eukaryotic RNAP II incorporate NCIN caps, that promoter DNA sequences at and upstream of the transcription start site determine the efficiency of NCIN capping, that NCIN capping occurs in vivo, and that NCIN capping has functional consequences. We report crystal structures of transcription initiation complexes containing NCIN-capped RNA products. Our results define the mechanism and structural basis of NCIN capping, and suggest that NCIN-mediated ‘ab initio capping’ may occur in all organisms.« less

Improved recovery demonstration for Williston Basin carbonates. Annual report, June 10, 1995--June 9, 1996

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

Carrell, L.A.; Sippel, M.A.

1996-09-01

The purpose of this project is to demonstrate targeted infill and extension drilling opportunities, better determinations of oil-in-place, methods for improved completion efficiency and the suitability of waterflooding in Red River and Ratcliffe shallow-shelf carbonate reservoirs in the Williston Basin, Montana, North Dakota and South Dakota. Improved reservoir characterization utilizing three-dimensional and multi-component seismic are being investigated for identification of structural and stratigraphic reservoir compartments. These seismic characterization tools are integrated with geological and engineering studies. Improved completion efficiency is being tested with extended-reach jetting lance and other ultra-short-radius lateral technologies. Improved completion efficiency, additional wells at closer spacing andmore » better estimates of oil in place will result in additional oil recovery by primary and enhanced recovery processes.« less

Construction of crystal structure prototype database: methods and applications.

PubMed

Su, Chuanxun; Lv, Jian; Li, Quan; Wang, Hui; Zhang, Lijun; Wang, Yanchao; Ma, Yanming

2017-04-26

Crystal structure prototype data have become a useful source of information for materials discovery in the fields of crystallography, chemistry, physics, and materials science. This work reports the development of a robust and efficient method for assessing the similarity of structures on the basis of their interatomic distances. Using this method, we proposed a simple and unambiguous definition of crystal structure prototype based on hierarchical clustering theory, and constructed the crystal structure prototype database (CSPD) by filtering the known crystallographic structures in a database. With similar method, a program structure prototype analysis package (SPAP) was developed to remove similar structures in CALYPSO prediction results and extract predicted low energy structures for a separate theoretical structure database. A series of statistics describing the distribution of crystal structure prototypes in the CSPD was compiled to provide an important insight for structure prediction and high-throughput calculations. Illustrative examples of the application of the proposed database are given, including the generation of initial structures for structure prediction and determination of the prototype structure in databases. These examples demonstrate the CSPD to be a generally applicable and useful tool for materials discovery.

Construction of crystal structure prototype database: methods and applications

NASA Astrophysics Data System (ADS)

Su, Chuanxun; Lv, Jian; Li, Quan; Wang, Hui; Zhang, Lijun; Wang, Yanchao; Ma, Yanming

2017-04-01

Crystal structure prototype data have become a useful source of information for materials discovery in the fields of crystallography, chemistry, physics, and materials science. This work reports the development of a robust and efficient method for assessing the similarity of structures on the basis of their interatomic distances. Using this method, we proposed a simple and unambiguous definition of crystal structure prototype based on hierarchical clustering theory, and constructed the crystal structure prototype database (CSPD) by filtering the known crystallographic structures in a database. With similar method, a program structure prototype analysis package (SPAP) was developed to remove similar structures in CALYPSO prediction results and extract predicted low energy structures for a separate theoretical structure database. A series of statistics describing the distribution of crystal structure prototypes in the CSPD was compiled to provide an important insight for structure prediction and high-throughput calculations. Illustrative examples of the application of the proposed database are given, including the generation of initial structures for structure prediction and determination of the prototype structure in databases. These examples demonstrate the CSPD to be a generally applicable and useful tool for materials discovery.

Evolutionary method for finding communities in bipartite networks.

PubMed

Zhan, Weihua; Zhang, Zhongzhi; Guan, Jihong; Zhou, Shuigeng

2011-06-01

An important step in unveiling the relation between network structure and dynamics defined on networks is to detect communities, and numerous methods have been developed separately to identify community structure in different classes of networks, such as unipartite networks, bipartite networks, and directed networks. Here, we show that the finding of communities in such networks can be unified in a general framework-detection of community structure in bipartite networks. Moreover, we propose an evolutionary method for efficiently identifying communities in bipartite networks. To this end, we show that both unipartite and directed networks can be represented as bipartite networks, and their modularity is completely consistent with that for bipartite networks, the detection of modular structure on which can be reformulated as modularity maximization. To optimize the bipartite modularity, we develop a modified adaptive genetic algorithm (MAGA), which is shown to be especially efficient for community structure detection. The high efficiency of the MAGA is based on the following three improvements we make. First, we introduce a different measure for the informativeness of a locus instead of the standard deviation, which can exactly determine which loci mutate. This measure is the bias between the distribution of a locus over the current population and the uniform distribution of the locus, i.e., the Kullback-Leibler divergence between them. Second, we develop a reassignment technique for differentiating the informative state a locus has attained from the random state in the initial phase. Third, we present a modified mutation rule which by incorporating related operations can guarantee the convergence of the MAGA to the global optimum and can speed up the convergence process. Experimental results show that the MAGA outperforms existing methods in terms of modularity for both bipartite and unipartite networks.

Next generation haplotyping to decipher nuclear genomic interspecific admixture in Citrus species: analysis of chromosome 2.

PubMed

Curk, Franck; Ancillo, Gema; Garcia-Lor, Andres; Luro, François; Perrier, Xavier; Jacquemoud-Collet, Jean-Pierre; Navarro, Luis; Ollitrault, Patrick

2014-12-29

The most economically important Citrus species originated by natural interspecific hybridization between four ancestral taxa (Citrus reticulata, Citrus maxima, Citrus medica, and Citrus micrantha) and from limited subsequent interspecific recombination as a result of apomixis and vegetative propagation. Such reticulate evolution coupled with vegetative propagation results in mosaic genomes with large chromosome fragments from the basic taxa in frequent interspecific heterozygosity. Modern breeding of these species is hampered by their complex heterozygous genomic structures that determine species phenotype and are broken by sexual hybridisation. Nevertheless, a large amount of diversity is present in the citrus gene pool, and breeding to allow inclusion of desirable traits is of paramount importance. However, the efficient mobilization of citrus biodiversity in innovative breeding schemes requires previous understanding of Citrus origins and genomic structures. Haplotyping of multiple gene fragments along the whole genome is a powerful approach to reveal the admixture genomic structure of current species and to resolve the evolutionary history of the gene pools. In this study, the efficiency of parallel sequencing with 454 methodology to decipher the hybrid structure of modern citrus species was assessed by analysis of 16 gene fragments on chromosome 2. 454 amplicon libraries were established using the Fluidigm array system for 48 genotypes and 16 gene fragments from chromosome 2. Haplotypes were established from the reads of each accession and phylogenetic analyses were performed using the haplotypic data for each gene fragment. The length of 454 reads and the level of differentiation between the ancestral taxa of modern citrus allowed efficient haplotype phylogenetic assignations for 12 of the 16 gene fragments. The analysis of the mixed genomic structure of modern species and cultivars (i) revealed C. maxima introgressions in modern mandarins, (ii) was consistent with previous hypotheses regarding the origin of secondary species, and (iii) provided a new picture of the evolution of chromosome 2. 454 sequencing was an efficient strategy to establish haplotypes with significant phylogenetic assignations in Citrus, providing a new picture of the mixed structure on chromosome 2 in 48 citrus genotypes.

Acoustic Emission of Large PRSEUS Structures (Pultruded Rod Stitched Efficient Unitized Structure)

NASA Technical Reports Server (NTRS)

Horne, Michael R.; Juarez, Peter D.

2016-01-01

In the role of structural health monitoring (SHM), Acoustic Emission (AE) analysis is being investigated as an effective method for tracking damage development in large composite structures under load. Structures made using Pultruded Rod Stitched Efficient Unitized Structure (PRSEUS) for damage tolerant, light, and economical airframe construction are being pursued by The Boeing Company and NASA under the Environmentally Responsible Aircraft initiative (ERA). The failure tests of two PRSEUS substructures based on the Boeing Hybrid Wing Body fuselage concept were conducted during third quarter 2011 and second quarter 2015. One fundamental concern of these tests was determining the effectiveness of the stitched integral stiffeners to inhibit damage progression. By design, severe degradation of load carrying capability should not occur prior to Design Ultimate Load (DUL). While minor damage prior to DUL was anticipated, the integral stitching should not fail since this would allow a stiffener-skin delamination to progress rapidly and alter the transfer of load into the stiffeners. In addition, the stiffeners should not fracture because they are fundamental to structural integrity. Getting the best information from each AE sensor is a primary consideration because a sparse network of sensors is implemented. Sensitivity to stiffener-contiguous degradation is supported by sensors near the stiffeners, which increases the coverage per sensor via AE waveguide actions. Some sensors are located near potentially critical areas or "critical zones" as identified by numerical analyses. The approach is compared with the damage progression monitored by other techniques (e.g. ultrasonic C-scan).

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

dos Reis, Roberto; Yang, Hao; Ophus, Colin

A key to the unique combination of electronic and optical properties in halide perovskite materials lies in their rich structural complexity. However, their radiation sensitive nature limits nanoscale structural characterization requiring dose efficient microscopic techniques in order to determine their structures precisely. In this work, we determine the space-group and directly image the Br halide sites of CsPbBr 3, a promising material for optoelectronic applications. Based on the symmetry of high-order Laue zone reflections of convergent-beam electron diffraction, we identify the tetragonal (I4/mcm) structural phase of CsPbBr 3 at cryogenic temperature. Electron ptychography provides a highly sensitive phase contrast measurementmore » of the halide positions under low electron-dose conditions, enabling imaging of the elongated Br sites originating from the out-of-phase octahedral rotation viewed along the [001] direction of I4/mcm persisting at room temperature. The measurement of these features and comparison with simulations yield an octahedral rotation angle of 6.5°(±1.5°). Finally, the approach demonstrated here opens up opportunities for understanding the atomic scale structural phenomena applying advanced characterization tools on a wide range of radiation sensitive halide-based all-inorganic and hybrid organic-inorganic perovskites.« less

Flutter Analysis for Turbomachinery Using Volterra Series

NASA Technical Reports Server (NTRS)

Liou, Meng-Sing; Yao, Weigang

2014-01-01

The objective of this paper is to describe an accurate and efficient reduced order modeling method for aeroelastic (AE) analysis and for determining the flutter boundary. Without losing accuracy, we develop a reduced order model based on the Volterra series to achieve significant savings in computational cost. The aerodynamic force is provided by a high-fidelity solution from the Reynolds-averaged Navier-Stokes (RANS) equations; the structural mode shapes are determined from the finite element analysis. The fluid-structure coupling is then modeled by the state-space formulation with the structural displacement as input and the aerodynamic force as output, which in turn acts as an external force to the aeroelastic displacement equation for providing the structural deformation. NASA's rotor 67 blade is used to study its aeroelastic characteristics under the designated operating condition. First, the CFD results are validated against measured data available for the steady state condition. Then, the accuracy of the developed reduced order model is compared with the full-order solutions. Finally the aeroelastic solutions of the blade are computed and a flutter boundary is identified, suggesting that the rotor, with the material property chosen for the study, is structurally stable at the operating condition, free of encountering flutter.

Determining suitable lego-structures to estimate stability of larger peptide nanostructures using computational methods.

PubMed

Beke, Tamás; Czajlik, András; Csizmadia, Imre G; Perczel, András

2006-02-02

Nanofibers, nanofilms and nanotubes constructed of one to four strands of oligo-alpha- and oligo-beta-peptides were obtained by using carefully selected building units. Lego-type approaches based on thermoneutral isodesmic reactions can be used to reconstruct the total energies of both linear and tubular periodic nanostructures with acceptable accuracy. Total energies of several different nanostructures were accurately determined with errors typically falling in the subchemical range. Thus, attention will be focused on the description of suitable isodesmic reactions that have enabled the determination of the total energy of polypeptides and therefore offer a very fast, efficient and accurate method to obtain energetic information on large and even very large nanosystems.

Spectrofluorometric determination of DNA and RNA with berberine

NASA Astrophysics Data System (ADS)

Gong, Guo-Quan; Zong, Zhi-Xin; Song, Yu-Min

1999-08-01

On binding to nucleic acids, the dye berberine increases its fluorescence quantum efficiency by a factor of 25-30. Based on this, an easy, rapid and accurate method for the determination of nucleic acids was developed. Berberine is very like ethidium bromide (EB), but it is non-poisonous. Determination can be made at any pH between 4 and 10, where the native structure of DNA and RNA is not disrupted. The maximum emission is near 520 nm for excitation at 355 or 450 nm. This method has good sensitivity (0.01 μg ml -1 of ctDNA), high selectivity and a wide linear range (0.05-14.0 μg ml -1 of ctDNA).

Hydrocarbon degradation and plant colonization of selected bacterial strains isolated from the rhizsophere and plant interior of Italian ryegrass and Birdsfoot trefoil

NASA Astrophysics Data System (ADS)

Sohail, Y.; Andria, V.; Reichenauer, T. G.; Sessitsch, A.

2009-04-01

Hydrocarbon-degrading strains were isolated from the rhizosphere, root and shoot interior of Italian ryegrass (Lolium multiflorum var. Taurus), Birdsfoot trefoil (Lotus corniculatus var. Leo) grown in a soil contaminated with petroleum oil. Strains were tested regarding their phylogeny and their degradation efficiency. The most efficient strains were tested regarding their suitability to be applied for phytoremediation of diesel oils. Sterilized and non-sterilized agricultural soil, with and with out compost, were spiked with diesel and used for planting Italian ryegrass and birdsfoot trefoil. Four selected strains with high degradation activities, derived from the rhizosphere and plant interior, were selected for individual inoculation. Plants were harvested at flowering stage and plant biomass and hydrocarbon degradation was determined. Furthermore, it was investigated to which extent the inoculant strains were able to survive and colonize plants. Microbial community structures were analysed by 16S rRNA and alkB gene analysis. Results showed efficient colonization by the inoculant strains and improved degradation by the application of compost combined with inoculation as well as on microbial community structures will be presented.

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.

Comparing NetCDF and SciDB on managing and querying 5D hydrologic dataset

NASA Astrophysics Data System (ADS)

Liu, Haicheng; Xiao, Xiao

2016-11-01

Efficiently extracting information from high dimensional hydro-meteorological modelling datasets requires smart solutions. Traditional methods are mostly based on files, which can be edited and accessed handily. But they have problems of efficiency due to contiguous storage structure. Others propose databases as an alternative for advantages such as native functionalities for manipulating multidimensional (MD) arrays, smart caching strategy and scalability. In this research, NetCDF file based solutions and the multidimensional array database management system (DBMS) SciDB applying chunked storage structure are benchmarked to determine the best solution for storing and querying 5D large hydrologic modelling dataset. The effect of data storage configurations including chunk size, dimension order and compression on query performance is explored. Results indicate that dimension order to organize storage of 5D data has significant influence on query performance if chunk size is very large. But the effect becomes insignificant when chunk size is properly set. Compression of SciDB mostly has negative influence on query performance. Caching is an advantage but may be influenced by execution of different query processes. On the whole, NetCDF solution without compression is in general more efficient than the SciDB DBMS.

Efficiency of antenatal care and childbirth services in selected primary health care facilities in rural Tanzania: a cross-sectional study.

PubMed

Saronga, Happiness P; Duysburgh, Els; Massawe, Siriel; Dalaba, Maxwell A; Savadogo, Germain; Tonchev, Pencho; Dong, Hengjin; Sauerborn, Rainer; Loukanova, Svetla

2014-02-28

Cost studies are paramount for demonstrating how resources have been spent and identifying opportunities for more efficient use of resources. The main objective of this study was to assess the actual dimension and distribution of the costs of providing antenatal care (ANC) and childbirth services in selected rural primary health care facilities in Tanzania. In addition, the study analyzed determining factors of service provision efficiency in order to inform health policy and planning. This was a retrospective quantitative cross-sectional study conducted in 11 health centers and dispensaries in Lindi and Mtwara rural districts. Cost analysis was carried out using step down cost accounting technique. Unit costs reflected efficiency of service provision. Multivariate regression analysis on the drivers of observed relative efficiency in service provision between the study facilities was conducted. Reported personnel workload was also described. The health facilities spent on average 7 USD per capita in 2009. As expected, fewer resources were spent for service provision at dispensaries than at health centers. Personnel costs contributed a high approximate 44% to total costs. ANC and childbirth consumed approximately 11% and 12% of total costs; and 8% and 10% of reported service provision time respectively. On average, unit costs were rather high, 16 USD per ANC visit and 79.4 USD per childbirth. The unit costs showed variation in relative efficiency in providing the services between the health facilities. The results showed that efficiency in ANC depended on the number of staff, structural quality of care, process quality of care and perceived quality of care. Population-staff ratio and structural quality of basic emergency obstetric care services highly influenced childbirth efficiency. Differences in the efficiency of service provision present an opportunity for efficiency improvement. Taking into consideration client heterogeneity, quality improvements are possible and necessary. This will stimulate utilization of ANC and childbirth services in resource-constrained health facilities. Efficiency analyses through simple techniques such as measurement of unit costs should be made standard in health care provision, health managers can then use the performance results to gauge progress and reward efficiency through performance based incentives.

The Explorer of Diffuse Galactic Emission (EDGE): Determining the Large-Scale Structure Evolution in the Universe

NASA Technical Reports Server (NTRS)

Silverberg, R. F.; Cheng, E. S.; Cottingham, D. A.; Fixsen, D. J.; Meyer, S. S.; Knox, L.; Timbie, P.; Wilson, G.

2003-01-01

Measurements of the large-scale anisotropy of the Cosmic Infared Background (CIB) can be used to determine the characteristics of the distribution of galaxies at the largest spatial scales. With this information important tests of galaxy evolution models and primordial structure growth are possible. In this paper, we describe the scientific goals, instrumentation, and operation of EDGE, a mission using an Antarctic Long Duration Balloon (LDB) platform. EDGE will osbserve the anisotropy in the CIB in 8 spectral bands from 270 GHz-1.5 THz with 6 arcminute angular resolution over a region -400 square degrees. EDGE uses a one-meter class off-axis telescope and an array of Frequency Selective Bololeters (FSB) to provide the compact and efficient multi-colar, high sensitivity radiometer required to achieve its scientific objectives.

Reliable use of determinants to solve nonlinear structural eigenvalue problems efficiently

NASA Technical Reports Server (NTRS)

Williams, F. W.; Kennedy, D.

1988-01-01

The analytical derivation, numerical implementation, and performance of a multiple-determinant parabolic interpolation method (MDPIM) for use in solving transcendental eigenvalue (critical buckling or undamped free vibration) problems in structural mechanics are presented. The overall bounding, eigenvalue-separation, qualified parabolic interpolation, accuracy-confirmation, and convergence-recovery stages of the MDPIM are described in detail, and the numbers of iterations required to solve sample plane-frame problems using the MDPIM are compared with those for a conventional bisection method and for the Newtonian method of Simpson (1984) in extensive tables. The MDPIM is shown to use 31 percent less computation time than bisection when accuracy of 0.0001 is required, but 62 percent less when accuracy of 10 to the -8th is required; the time savings over the Newtonian method are about 10 percent.

Geometrical and Mechanical Properties Control Actin Filament Organization

PubMed Central

Ennomani, Hajer; Théry, Manuel; Nedelec, Francois; Blanchoin, Laurent

2015-01-01

The different actin structures governing eukaryotic cell shape and movement are not only determined by the properties of the actin filaments and associated proteins, but also by geometrical constraints. We recently demonstrated that limiting nucleation to specific regions was sufficient to obtain actin networks with different organization. To further investigate how spatially constrained actin nucleation determines the emergent actin organization, we performed detailed simulations of the actin filament system using Cytosim. We first calibrated the steric interaction between filaments, by matching, in simulations and experiments, the bundled actin organization observed with a rectangular bar of nucleating factor. We then studied the overall organization of actin filaments generated by more complex pattern geometries used experimentally. We found that the fraction of parallel versus antiparallel bundles is determined by the mechanical properties of actin filament or bundles and the efficiency of nucleation. Thus nucleation geometry, actin filaments local interactions, bundle rigidity, and nucleation efficiency are the key parameters controlling the emergent actin architecture. We finally simulated more complex nucleation patterns and performed the corresponding experiments to confirm the predictive capabilities of the model. PMID:26016478

Second and third order nonlinear optical properties of conjugated molecules and polymers

NASA Technical Reports Server (NTRS)

Perry, Joseph W.; Stiegman, Albert E.; Marder, Seth R.; Coulter, Daniel R.; Beratan, David N.; Brinza, David E.

1988-01-01

Second- and third-order nonlinear optical properties of some newly synthesized organic molecules and polymers are reported. Powder second-harmonic-generation efficiencies of up to 200 times urea have been realized for asymmetric donor-acceptor acetylenes. Third harmonic generation chi(3)s have been determined for a series of small conjugated molecules in solution. THG chi(3)s have also been determined for a series of soluble conjugated copolymers prepared using ring-opening metathesis polymerization. The results are discussed in terms of relevant molecular and/or macroscopic structural features of these conjugated organic materials.

Optimization of headspace solid phase microextraction based on nano-structured ZnO combined with gas chromatography-mass spectrometry for preconcentration and determination of ultra-traces of chlorobenzenes in environmental samples.

PubMed

Ghasemi, Ensieh; Sillanpää, Mika

2014-12-01

In this study, a simple, novel and efficient preconcentration method for the determination of some chlorobenzenes (monochlorobenzene (MCB), three isomeric forms of dichlorobenzene (diCB), 1,3,5-trichlorobenzene (triCB) and hexachlorobenze (hexaCB)) has been developed using a headspace solid phase microextraction (HS-SPME) based on nano-structured ZnO combined with capillary gas chromatography-mass spectrometry (GC-MS). ZnO nanorods have been grown on fused silica fibers using a hydrothermal process. The diameter of ZnO nanorods was in the range of 50-80 nm. The effect of different variables on the extraction efficiency was studied simultaneously using an experimental design. The variables of interest in the HS-SPME were stirring rate, desorption time and temperature, ionic strength, extraction time and temperature. For this purpose, a multivariate strategy was applied based on an experimental design using a Plackett-Burman design for screening and a Box-Behnken design for optimizing of the significant factors. The detection limit and relative standard deviation (RSD) (n=5) for the target analytes were in the range of 0.01-0.1 ng L(-1) and 4.3-7.6%, respectively. The developed technique was found to be successfully applicable to preconcentration and determination of the target analytes in environmental water and soil samples. Copyright © 2014 Elsevier B.V. All rights reserved.

Determination of the Shear Stress Distribution in a Laminate from the Applied Shear Resultant--A Simplified Shear Solution

NASA Technical Reports Server (NTRS)

Bednarcyk, Brett A.; Aboudi, Jacob; Yarrington, Phillip W.

2007-01-01

The simplified shear solution method is presented for approximating the through-thickness shear stress distribution within a composite laminate based on laminated beam theory. The method does not consider the solution of a particular boundary value problem, rather it requires only knowledge of the global shear loading, geometry, and material properties of the laminate or panel. It is thus analogous to lamination theory in that ply level stresses can be efficiently determined from global load resultants (as determined, for instance, by finite element analysis) at a given location in a structure and used to evaluate the margin of safety on a ply by ply basis. The simplified shear solution stress distribution is zero at free surfaces, continuous at ply boundaries, and integrates to the applied shear load. Comparisons to existing theories are made for a variety of laminates, and design examples are provided illustrating the use of the method for determining through-thickness shear stress margins in several types of composite panels and in the context of a finite element structural analysis.

Determination of the object surface function by structured light: application to the study of spinal deformities

NASA Astrophysics Data System (ADS)

Buendía, M.; Salvador, R.; Cibrián, R.; Laguia, M.; Sotoca, J. M.

1999-01-01

The projection of structured light is a technique frequently used to determine the surface shape of an object. In this paper, a new procedure is described that efficiently resolves the correspondence between the knots of the projected grid and those obtained on the object when the projection is made. The method is based on the use of three images of the projected grid. In two of them the grid is projected over a flat surface placed, respectively, before and behind the object; both images are used for calibration. In the third image the grid is projected over the object. It is not reliant on accurate determination of the camera and projector pair relative to the grid and object. Once the method is calibrated, we can obtain the surface function by just analysing the projected grid on the object. The procedure is especially suitable for the study of objects without discontinuities or large depth gradients. It can be employed for determining, in a non-invasive way, the patient's back surface function. Symmetry differences permit a quantitative diagnosis of spinal deformities such as scoliosis.

Assessing eco-efficiency and the determinants of horticultural family-farming in southeast Spain.

PubMed

Godoy-Durán, Ángeles; Galdeano-Gómez, Emilio; Pérez-Mesa, Juan C; Piedra-Muñoz, Laura

2017-12-15

Eco-efficiency is currently receiving ever increasing interest as an indicator of sustainability, as it links environmental and economic performances in productive activities. In agriculture these indicators and their determinants prove relevant due to the close ties in this activity between the use of often limited natural resources and the provision of basic goods for society. The present paper analyzes eco-efficiency at micro-level, focusing on small-scale family farms as the principal decision-making units (DMUs) of horticulture in southeast Spain, which represents over 30% of fresh vegetables produced in the country. To this end, Data Envelopment Analysis (DEA) framework is applied, computing several combinations of environmental pressures (water usage, phytosanitary contamination, waste management, etc.) and economic value added. In a second stage we analyze the influence of family farms' socio-economic and environmental features on eco-efficiency indicators, as endogenous variables, by using truncated regression and bootstrapping techniques. The results show major inefficiency in aspects such as waste management, among others, while there is relatively minor inefficiency in water usage and nitrogen balance. On the other hand, features such as product specialization, adoption of quality certifications, and belonging to a cooperative all have a positive influence on eco-efficiency. These results are deemed to be of interest to agri-food systems structured on small-scale producers, and they may prove useful to policy-makers as regards managing public environmental programs in agriculture. Copyright © 2017 Elsevier Ltd. All rights reserved.

A detailed view of microparticle formation by in-process monitoring of the glass transition temperature.

PubMed

Vay, Kerstin; Frieß, Wolfgang; Scheler, Stefan

2012-06-01

Biodegradable poly(D,L-lactide-co-glycolide) microspheres were prepared by a well-controlled emulsion solvent extraction/evaporation process. The objective of this study was to investigate how drug release can be modified by changing the morphology of the polymer matrix. The matrix structure was controlled by the preparation temperature which was varied between 10 and 35 °C, thus changing the 4 weeks release pattern from almost linear kinetics to a sigmoidal profile with a distinct lag phase and furthermore decreasing the encapsulation efficiency. By monitoring the glass transition temperature during the extraction process, it was shown that the preparation temperature determines the particle morphology by influencing the time span in which the polymer chains were mobile and flexible during the extraction process. Further factors determining drug release were found to be the molecular weight of the polymer and the rate of solvent removal. The latter, however, has also influence on the encapsulation efficiency with slow removal causing a higher drug loss. A secondary modification of the outer particle structure could be achieved by ethanolic post-treatment of the particles, which caused an extension of the lag phase and subsequently an accelerated drug release. Copyright © 2012. Published by Elsevier B.V.

Multi-objective design optimization of antenna structures using sequential domain patching with automated patch size determination

NASA Astrophysics Data System (ADS)

Koziel, Slawomir; Bekasiewicz, Adrian

2018-02-01

In this article, a simple yet efficient and reliable technique for fully automated multi-objective design optimization of antenna structures using sequential domain patching (SDP) is discussed. The optimization procedure according to SDP is a two-step process: (i) obtaining the initial set of Pareto-optimal designs representing the best possible trade-offs between considered conflicting objectives, and (ii) Pareto set refinement for yielding the optimal designs at the high-fidelity electromagnetic (EM) simulation model level. For the sake of computational efficiency, the first step is realized at the level of a low-fidelity (coarse-discretization) EM model by sequential construction and relocation of small design space segments (patches) in order to create a path connecting the extreme Pareto front designs obtained beforehand. The second stage involves response correction techniques and local response surface approximation models constructed by reusing EM simulation data acquired in the first step. A major contribution of this work is an automated procedure for determining the patch dimensions. It allows for appropriate selection of the number of patches for each geometry variable so as to ensure reliability of the optimization process while maintaining its low cost. The importance of this procedure is demonstrated by comparing it with uniform patch dimensions.

Alkali pretreated of wheat straw and its enzymatic hydrolysis.

PubMed

Han, Lirong; Feng, Juntao; Zhang, Shuangxi; Ma, Zhiqing; Wang, Yonghong; Zhang, Xing

2012-01-01

The efficiency of enzymatic hydrolysis of cellulose can be improved by various pretreatments of the substrate. In order to increase the efficiency of enzymatic saccharification of the wheat straw, we determined the effect of different pretreatments on the physical structure, chemical components and enzymatic saccharification of wheat straw. Our results showed that combination of grinding and sodium hydroxide (NaOH) treatment had high effect on the enzymatic hydrolysis of wheat straws. The optimal pretreatment condition was to grind the wheat straws into the sizes of 120 meshes followed by treatment with 1.0% NaOH for 1.5 h (121°C/15psi). Under this condition, the cellulose content of wheat straw was increased by 44.52%, while the content of hemicellulose and lignin was decreased by 44.15% and 42.52%, respectively. Scanning Electronic Microscopy and infrared spectrum analyses showed that significant changes occurred in the structure of wheat straws after pretreatment, which is favorable for the hydrolysis and saccharification. Cellulase produced by Penicillium waksmanii F10-2 was used to hydrolyze the pretreated wheat straw and the optimal condition was determined to be 30 h of enzymatic reaction under the temperature of 55°C, pH 5.5 and substrate concentration of 3%.

Development and validation of a structured query language implementation of the Elixhauser comorbidity index.

PubMed

Epstein, Richard H; Dexter, Franklin

2017-07-01

Comorbidity adjustment is often performed during outcomes and health care resource utilization research. Our goal was to develop an efficient algorithm in structured query language (SQL) to determine the Elixhauser comorbidity index. We wrote an SQL algorithm to calculate the Elixhauser comorbidities from Diagnosis Related Group and International Classification of Diseases (ICD) codes. Validation was by comparison to expected comorbidities from combinations of these codes and to the 2013 Nationwide Readmissions Database (NRD). The SQL algorithm matched perfectly with expected comorbidities for all combinations of ICD-9 or ICD-10, and Diagnosis Related Groups. Of 13 585 859 evaluable NRD records, the algorithm matched 100% of the listed comorbidities. Processing time was ∼0.05 ms/record. The SQL Elixhauser code was efficient and computationally identical to the SAS algorithm used for the NRD. This algorithm may be useful where preprocessing of large datasets in a relational database environment and comorbidity determination is desired before statistical analysis. A validated SQL procedure to calculate Elixhauser comorbidities and the van Walraven index from ICD-9 or ICD-10 discharge diagnosis codes has been published. © The Author 2017. Published by Oxford University Press on behalf of the American Medical Informatics Association. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Graphene-embedded 3D TiO2 inverse opal electrodes for highly efficient dye-sensitized solar cells: morphological characteristics and photocurrent enhancement.

PubMed

Kim, Hye-Na; Yoo, Haemin; Moon, Jun Hyuk

2013-05-21

We demonstrated the preparation of graphene-embedded 3D inverse opal electrodes for use in DSSCs. The graphene was incorporated locally into the top layers of the inverse opal structures and was embedded into the TiO2 matrix via post-treatment of the TiO2 precursors. DSSCs comprising the bare and 1-5 wt% graphene-incorporated TiO2 inverse opal electrodes were compared. We observed that the local arrangement of graphene sheets effectively enhanced electron transport without significantly reducing light harvesting by the dye molecules. A high efficiency of 7.5% was achieved in DSSCs prepared with the 3 wt% graphene-incorporated TiO2 inverse opal electrodes, constituting a 50% increase over the efficiencies of DSSCs prepared without graphene. The increase in efficiency was mainly attributed to an increase in J(SC), as determined by the photovoltaic parameters and the electrochemical impedance spectroscopy analysis.

Selection Metric for Photovoltaic Materials Screening Based on Detailed-Balance Analysis

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

Blank, Beatrix; Kirchartz, Thomas; Lany, Stephan

The success of recently discovered absorber materials for photovoltaic applications has been generating increasing interest in systematic materials screening over the last years. However, the key for a successful materials screening is a suitable selection metric that goes beyond the Shockley-Queisser theory that determines the thermodynamic efficiency limit of an absorber material solely by its band-gap energy. Here, we develop a selection metric to quantify the potential photovoltaic efficiency of a material. Our approach is compatible with detailed balance and applicable in computational and experimental materials screening. We use the complex refractive index to calculate radiative and nonradiative efficiency limitsmore » and the respective optimal thickness in the high mobility limit. We also compare our model to the widely applied selection metric by Yu and Zunger [Phys. Rev. Lett. 108, 068701 (2012)] with respect to their dependence on thickness, internal luminescence quantum efficiency, and refractive index. Finally, the model is applied to complex refractive indices calculated via electronic structure theory.« less

Selection Metric for Photovoltaic Materials Screening Based on Detailed-Balance Analysis

DOE PAGES

Blank, Beatrix; Kirchartz, Thomas; Lany, Stephan; ...

2017-08-31

The success of recently discovered absorber materials for photovoltaic applications has been generating increasing interest in systematic materials screening over the last years. However, the key for a successful materials screening is a suitable selection metric that goes beyond the Shockley-Queisser theory that determines the thermodynamic efficiency limit of an absorber material solely by its band-gap energy. Here, we develop a selection metric to quantify the potential photovoltaic efficiency of a material. Our approach is compatible with detailed balance and applicable in computational and experimental materials screening. We use the complex refractive index to calculate radiative and nonradiative efficiency limitsmore » and the respective optimal thickness in the high mobility limit. We also compare our model to the widely applied selection metric by Yu and Zunger [Phys. Rev. Lett. 108, 068701 (2012)] with respect to their dependence on thickness, internal luminescence quantum efficiency, and refractive index. Finally, the model is applied to complex refractive indices calculated via electronic structure theory.« less

Extension of vibrational power flow techniques to two-dimensional structures

NASA Technical Reports Server (NTRS)

Cuschieri, Joseph M.

1988-01-01

In the analysis of the vibration response and structure-borne vibration transmission between elements of a complex structure, statistical energy analysis (SEA) or finite element analysis (FEA) are generally used. However, an alternative method is using vibrational power flow techniques which can be especially useful in the mid frequencies between the optimum frequency regimes for SEA and FEA. Power flow analysis has in general been used on 1-D beam-like structures or between structures with point joints. In this paper, the power flow technique is extended to 2-D plate-like structures joined along a common edge without frequency or spatial averaging the results, such that the resonant response of the structure is determined. The power flow results are compared to results obtained using FEA results at low frequencies and SEA at high frequencies. The agreement with FEA results is good but the power flow technique has an improved computational efficiency. Compared to the SEA results the power flow results show a closer representation of the actual response of the structure.

Extension of vibrational power flow techniques to two-dimensional structures

NASA Technical Reports Server (NTRS)

Cuschieri, J. M.

1987-01-01

In the analysis of the vibration response and structure-borne vibration transmission between elements of a complex structure, statistical energy analysis (SEA) or Finite Element Analysis (FEA) are generally used. However, an alternative method is using vibrational power flow techniques which can be especially useful in the mid- frequencies between the optimum frequency regimes for FEA and SEA. Power flow analysis has in general been used on one-dimensional beam-like structures or between structures with point joints. In this paper, the power flow technique is extended to two-dimensional plate like structures joined along a common edge without frequency or spatial averaging the results, such that the resonant response of the structure is determined. The power flow results are compared to results obtained using FEA at low frequencies and SEA at high frequencies. The agreement with FEA results is good but the power flow technique has an improved computational efficiency. Compared to the SEA results the power flow results show a closer representation of the actual response of the structure.

A Covering Type Extrusion Die with Twin Cavities for Semi-Hollow Al-Profiles

NASA Astrophysics Data System (ADS)

Deng, Rurong; Huang, Xuemei

2018-03-01

A new structure named covering type with twin cavities in a die for the semi-hollow aluminum profiles was present. The determination of structure parameters was introduced in detail. Mainly including the selection of the machine, the arrangement of portholes, the structure design of chamber and the selection of bearing. The method of checking the die strength was introduced. According to the extrusion results, the structure of the traditional solid die, the porthole die with single cavity and the covering type structure with twin cavities were compared. The characteristics of the latter structure were simple and easy to process. The practical application shows that the new die structure can enhance the die life, improve the production efficiency and reduce the cost. The high precision and the surface brightness of the profiles were obtained. The structure is worth promoting. The aim is to provide reliable data and reference for the further research and development of this technology on the extrusion die with multi-cavities in a die.

Gas vesicles.

PubMed Central

Walsby, A E

1994-01-01

The gas vesicle is a hollow structure made of protein. It usually has the form of a cylindrical tube closed by conical end caps. Gas vesicles occur in five phyla of the Bacteria and two groups of the Archaea, but they are mostly restricted to planktonic microorganisms, in which they provide buoyancy. By regulating their relative gas vesicle content aquatic microbes are able to perform vertical migrations. In slowly growing organisms such movements are made more efficiently than by swimming with flagella. The gas vesicle is impermeable to liquid water, but it is highly permeable to gases and is normally filled with air. It is a rigid structure of low compressibility, but it collapses flat under a certain critical pressure and buoyancy is then lost. Gas vesicles in different organisms vary in width, from 45 to > 200 nm; in accordance with engineering principles the narrower ones are stronger (have higher critical pressures) than wide ones, but they contain less gas space per wall volume and are therefore less efficient at providing buoyancy. A survey of gas-vacuolate cyanobacteria reveals that there has been natural selection for gas vesicles of the maximum width permitted by the pressure encountered in the natural environment, which is mainly determined by cell turgor pressure and water depth. Gas vesicle width is genetically determined, perhaps through the amino acid sequence of one of the constituent proteins. Up to 14 genes have been implicated in gas vesicle production, but so far the products of only two have been shown to be present in the gas vesicle: GvpA makes the ribs that form the structure, and GvpC binds to the outside of the ribs and stiffens the structure against collapse. The evolution of the gas vesicle is discussed in relation to the homologies of these proteins. Images PMID:8177173

Composite laminate failure parameter optimization through four-point flexure experimentation and analysis

DOE PAGES

Nelson, Stacy; English, Shawn; Briggs, Timothy

2016-05-06

Fiber-reinforced composite materials offer light-weight solutions to many structural challenges. In the development of high-performance composite structures, a thorough understanding is required of the composite materials themselves as well as methods for the analysis and failure prediction of the relevant composite structures. However, the mechanical properties required for the complete constitutive definition of a composite material can be difficult to determine through experimentation. Therefore, efficient methods are necessary that can be used to determine which properties are relevant to the analysis of a specific structure and to establish a structure's response to a material parameter that can only be definedmore » through estimation. The objectives of this paper deal with demonstrating the potential value of sensitivity and uncertainty quantification techniques during the failure analysis of loaded composite structures; and the proposed methods are applied to the simulation of the four-point flexural characterization of a carbon fiber composite material. Utilizing a recently implemented, phenomenological orthotropic material model that is capable of predicting progressive composite damage and failure, a sensitivity analysis is completed to establish which material parameters are truly relevant to a simulation's outcome. Then, a parameter study is completed to determine the effect of the relevant material properties' expected variations on the simulated four-point flexural behavior as well as to determine the value of an unknown material property. This process demonstrates the ability to formulate accurate predictions in the absence of a rigorous material characterization effort. Finally, the presented results indicate that a sensitivity analysis and parameter study can be used to streamline the material definition process as the described flexural characterization was used for model validation.« less

Visualization of Stereoselective Supramolecular Polymers by Chirality-Controlled Energy Transfer.

PubMed

Sarkar, Aritra; Dhiman, Shikha; Chalishazar, Aditya; George, Subi J

2017-10-23

Chirality-driven self-sorting is envisaged to efficiently control functional properties in supramolecular materials. However, the challenge arises because of a lack of analytical methods to directly monitor the enantioselectivity of the resulting supramolecular assemblies. Presented herein are two fluorescent core-substituted naphthalene-diimide-based donor and acceptor molecules with minimal structural mismatch and they comprise strong self-recognizing chiral motifs to determine the self-sorting process. As a consequence, stereoselective supramolecular polymerization with an unprecedented chirality control over energy transfer has been achieved. This chirality-controlled energy transfer has been further exploited as an efficient probe to visualize microscopically the chirality driven self-sorting. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Optimization of a Lunar Pallet Lander Reinforcement Structure Using a Genetic Algorithm

NASA Technical Reports Server (NTRS)

Burt, Adam

2014-01-01

In this paper, a unique system level spacecraft design optimization will be presented. A Genetic Algorithm is used to design the global pattern of the reinforcing structure, while a gradient routine is used to adequately stiffen the sub-structure. The system level structural design includes determining the optimal physical location (and number) of reinforcing beams of a lunar pallet lander deck structure. Design of the substructure includes determining placement of secondary stiffeners and the number of rivets required for assembly.. In this optimization, several considerations are taken into account. The primary objective was to raise the primary natural frequencies of the structure such that the Pallet Lander primary structure does not significantly couple with the launch vehicle. A secondary objective is to determine how to properly stiffen the reinforcing beams so that the beam web resists the shear buckling load imparted by the spacecraft components mounted to the pallet lander deck during launch and landing. A third objective is that the calculated stress does not exceed the allowable strength of the material. These design requirements must be met while, minimizing the overall mass of the spacecraft. The final paper will discuss how the optimization was implemented as well as the results. While driven by optimization algorithms, the primary purpose of this effort was to demonstrate the capability of genetic algorithms to enable design automation in the preliminary design cycle. By developing a routine that can automatically generate designs through the use of Finite Element Analysis, considerable design efficiencies, both in time and overall product, can be obtained over more traditional brute force design methods.

Structure-based Markov random field model for representing evolutionary constraints on functional sites.

PubMed

Jeong, Chan-Seok; Kim, Dongsup

2016-02-24

Elucidating the cooperative mechanism of interconnected residues is an important component toward understanding the biological function of a protein. Coevolution analysis has been developed to model the coevolutionary information reflecting structural and functional constraints. Recently, several methods have been developed based on a probabilistic graphical model called the Markov random field (MRF), which have led to significant improvements for coevolution analysis; however, thus far, the performance of these models has mainly been assessed by focusing on the aspect of protein structure. In this study, we built an MRF model whose graphical topology is determined by the residue proximity in the protein structure, and derived a novel positional coevolution estimate utilizing the node weight of the MRF model. This structure-based MRF method was evaluated for three data sets, each of which annotates catalytic site, allosteric site, and comprehensively determined functional site information. We demonstrate that the structure-based MRF architecture can encode the evolutionary information associated with biological function. Furthermore, we show that the node weight can more accurately represent positional coevolution information compared to the edge weight. Lastly, we demonstrate that the structure-based MRF model can be reliably built with only a few aligned sequences in linear time. The results show that adoption of a structure-based architecture could be an acceptable approximation for coevolution modeling with efficient computation complexity.

Biosorption of Cu2+ and Ni2+ Ions from Synthetic Waters.

PubMed

Yıldız, Sayiter; Çekim, Mehmet; Dere, Turgay

2017-09-01

In this study, biosorption of Cu 2+ and Ni 2+ ions to tobacco stalks was investigated under different operational conditions. The effects of the initial pH, ion concentrations, temperature, and duration of contact and adsorbent dosage were determined in the batch experiments. Chemical oxygen demand (COD) analyses were also performed to identify the possible negative effects of the sorbent throughout biosorption process. The sorption capacities of this sorbent were predicted by use of the equilibrium and kinetic models. Within the scope of kinetic study, it was observed that biosorption fitted to second-order pseudo kinetic rate expression. The highest R 2 value in isotherm studies was obtained from Freundlich isotherm (R 2  = 0.9940-0.9929) for the inlet concentration. FTIR, SEM, and EDX analyses were performed to investigate the surface characteristics and chemical structure of the biosorbent. Under optimum conditions, qe value for Cu 2+ was determined as 7.18 mg/g and removal efficiency was 86.24%; qe value for Ni 2+ was determined as 6.45 mg/g and removal efficient was 77.4%. Sorbent recovery process was also performed within the scope of this study with 0.1 M H 2 SO 4 , 0.1 M HCl, and distilled water. A significant decrease was observed in efficiency when the recovered sorbent was reused.

Structural Biology of Non-Ribosomal Peptide Synthetases

PubMed Central

Miller, Bradley R.; Gulick, Andrew M.

2016-01-01

Summary The non-ribosomal peptide synthetases are modular enzymes that catalyze synthesis of important peptide products from a variety of standard and non-proteinogenic amino acid substrates. Within a single module are multiple catalytic domains that are responsible for incorporation of a single residue. After the amino acid is activated and covalently attached to an integrated carrier protein domain, the substrates and intermediates are delivered to neighboring catalytic domains for peptide bond formation or, in some modules, chemical modification. In the final module, the peptide is delivered to a terminal thioesterase domain that catalyzes release of the peptide product. This multi-domain modular architecture raises questions about the structural features that enable this assembly line synthesis in an efficient manner. The structures of the core component domains have been determined and demonstrate insights into the catalytic activity. More recently, multi-domain structures have been determined and are providing clues to the features of these enzyme systems that govern the functional interaction between multiple domains. This chapter describes the structures of NRPS proteins and the strategies that are being used to assist structural studies of these dynamic proteins, including careful consideration of domain boundaries for generation of truncated proteins and the use of mechanism-based inhibitors that trap interactions between the catalytic and carrier protein domains. PMID:26831698

Guided filtering for solar image/video processing

NASA Astrophysics Data System (ADS)

Xu, Long; Yan, Yihua; Cheng, Jun

2017-06-01

A new image enhancement algorithm employing guided filtering is proposed in this work for the enhancement of solar images and videos so that users can easily figure out important fine structures embedded in the recorded images/movies for solar observation. The proposed algorithm can efficiently remove image noises, including Gaussian and impulse noises. Meanwhile, it can further highlight fibrous structures on/beyond the solar disk. These fibrous structures can clearly demonstrate the progress of solar flare, prominence coronal mass emission, magnetic field, and so on. The experimental results prove that the proposed algorithm gives significant enhancement of visual quality of solar images beyond original input and several classical image enhancement algorithms, thus facilitating easier determination of interesting solar burst activities from recorded images/movies.

Sub-nanometer surface chemistry and orbital hybridization in lanthanum-doped ceria nano-catalysts revealed by 3D electron microscopy.

PubMed

Collins, Sean M; Fernandez-Garcia, Susana; Calvino, José J; Midgley, Paul A

2017-07-14

Surface chemical composition, electronic structure, and bonding characteristics determine catalytic activity but are not resolved for individual catalyst particles by conventional spectroscopy. In particular, the nano-scale three-dimensional distribution of aliovalent lanthanide dopants in ceria catalysts and their effect on the surface electronic structure remains unclear. Here, we reveal the surface segregation of dopant cations and oxygen vacancies and observe bonding changes in lanthanum-doped ceria catalyst particle aggregates with sub-nanometer precision using a new model-based spectroscopic tomography approach. These findings refine our understanding of the spatially varying electronic structure and bonding in ceria-based nanoparticle aggregates with aliovalent cation concentrations and identify new strategies for advancing high efficiency doped ceria nano-catalysts.

Efficient packet forwarding using cyber-security aware policies

DOEpatents

Ros-Giralt, Jordi

2017-04-04

For balancing load, a forwarder can selectively direct data from the forwarder to a processor according to a loading parameter. The selective direction includes forwarding the data to the processor for processing, transforming and/or forwarding the data to another node, and dropping the data. The forwarder can also adjust the loading parameter based on, at least in part, feedback received from the processor. One or more processing elements can store values associated with one or more flows into a structure without locking the structure. The stored values can be used to determine how to direct the flows, e.g., whether to process a flow or to drop it. The structure can be used within an information channel providing feedback to a processor.

Efficient packet forwarding using cyber-security aware policies

DOEpatents

Ros-Giralt, Jordi

2017-10-25

For balancing load, a forwarder can selectively direct data from the forwarder to a processor according to a loading parameter. The selective direction includes forwarding the data to the processor for processing, transforming and/or forwarding the data to another node, and dropping the data. The forwarder can also adjust the loading parameter based on, at least in part, feedback received from the processor. One or more processing elements can store values associated with one or more flows into a structure without locking the structure. The stored values can be used to determine how to direct the flows, e.g., whether to process a flow or to drop it. The structure can be used within an information channel providing feedback to a processor.

A two-step recognition of signal sequences determines the translocation efficiency of proteins.

PubMed Central

Belin, D; Bost, S; Vassalli, J D; Strub, K

1996-01-01

The cytosolic and secreted, N-glycosylated, forms of plasminogen activator inhibitor-2 (PAI-2) are generated by facultative translocation. To study the molecular events that result in the bi-topological distribution of proteins, we determined in vitro the capacities of several signal sequences to bind the signal recognition particle (SRP) during targeting, and to promote vectorial transport of murine PAI-2 (mPAI-2). Interestingly, the six signal sequences we compared (mPAI-2 and three mutated derivatives thereof, ovalbumin and preprolactin) were found to have the differential activities in the two events. For example, the mPAI-2 signal sequence first binds SRP with moderate efficiency and secondly promotes the vectorial transport of only a fraction of the SRP-bound nascent chains. Our results provide evidence that the translocation efficiency of proteins can be controlled by the recognition of their signal sequences at two steps: during SRP-mediated targeting and during formation of a committed translocation complex. This second recognition may occur at several time points during the insertion/translocation step. In conclusion, signal sequences have a more complex structure than previously anticipated, allowing for multiple and independent interactions with the translocation machinery. Images PMID:8599930

A two-step recognition of signal sequences determines the translocation efficiency of proteins.

PubMed

Belin, D; Bost, S; Vassalli, J D; Strub, K

1996-02-01

The cytosolic and secreted, N-glycosylated, forms of plasminogen activator inhibitor-2 (PAI-2) are generated by facultative translocation. To study the molecular events that result in the bi-topological distribution of proteins, we determined in vitro the capacities of several signal sequences to bind the signal recognition particle (SRP) during targeting, and to promote vectorial transport of murine PAI-2 (mPAI-2). Interestingly, the six signal sequences we compared (mPAI-2 and three mutated derivatives thereof, ovalbumin and preprolactin) were found to have the differential activities in the two events. For example, the mPAI-2 signal sequence first binds SRP with moderate efficiency and secondly promotes the vectorial transport of only a fraction of the SRP-bound nascent chains. Our results provide evidence that the translocation efficiency of proteins can be controlled by the recognition of their signal sequences at two steps: during SRP-mediated targeting and during formation of a committed translocation complex. This second recognition may occur at several time points during the insertion/translocation step. In conclusion, signal sequences have a more complex structure than previously anticipated, allowing for multiple and independent interactions with the translocation machinery.

Mutagenic effect of accelerated heavy ions on bacterial cells

NASA Astrophysics Data System (ADS)

Boreyko, A. V.; Krasavin, E. A.

2011-11-01

The heavy ion accelerators of the Joint Institute for Nuclear Research were used to study the regularities and mechanisms of formation of different types of mutations in prokaryote cells. The induction of direct (lac-, ton B-, col B) mutations for Esherichia coli cells and reverse his- → His+ mutations of Salmonella typhimurium, Bacillus subtilis cells under the action of radiation in a wide range of linear energy transfer (LET) was studied. The regularities of formation of gene and structural (tonB trp-) mutations for Esherichia coli bacteria under the action of accelerated heavy ions were studied. It was demonstrated that the rate of gene mutations as a function of the dose under the action of Γ rays and accelerated heavy ions is described by linear-quadratic functions. For structural mutations, linear "dose-effect" dependences are typical. The quadratic character of mutagenesis dose curves is determined by the "interaction" of two independent "hitting" events in the course of SOS repair of genetic structures. The conclusion made was that gene mutations under the action of accelerated heavy ions are induced by δ electron regions of charged particle tracks. The methods of SOS chromotest, SOS lux test, and λ prophage induction were used to study the regularities of SOS response of cells under the action of radiations in a wide LET range. The following proposition was substantiated: the molecular basis for formation of gene mutations are cluster single-strand DNA breaks, and that for structural mutations, double-strand DNA breaks. It was found out that the LET dependence of the relative biological efficiency of accelerated ions is described by curves with a local maximum. It was demonstrated that the biological efficiency of ionizing radiations with different physical characteristics on cells with different genotype, estimated by the lethal action, induction of gene and deletion mutations, precision excision of transposons, is determined by the specific features of energy transfer of the radiations that affect the character of induced DNA damage, and the efficiency inducible and constitutive cell repair systems. The growth of relative biological efficiency of heavy charged particles is determined by the growth of the damage yield of the DNA participating in the formation of radiation-induced effects, and higher efficiency of inducible repair systems. It was established that the LET value ( L max) for which the maximum (according to the applied irradiation criteria) coefficients of relative biological efficiency are observed varies depending on the character of the registered radiation induced effect. It was demonstrated that for gene mutations and induction of precision excision of mobile elements the values of L max are realized in a LET range of ≈20 keV/μm. For lethal effects of irradiation and induction of deletion mutations the value of L max is ≈ 100 and 50 keV/μm, respectively. The differences in the L max for the studied radiation gene effectis are determined by the different type of DNA damage participating in the mutation process. A molecular model of the formation of gene mutations in Escherichia coli cells under the action of ionizing radiation was proposed. Basic DNA radiation damage and main repair ways were considered in the framework of this model. The basis is the idea of the decisive role of mutagenic, error-prone, branch of SOS repair in fixing premutation DNA damage into point mutations. It was demonstrated that the central mechanism in this process is the formation of an inducible multi-enzymatic complex including the DNA polymerase V (Umu C), RecA-protease, SSB proteins, subunits of DNA polymerase III, performing erroneous DNA synthesis on the damaged matrix. A mathematical model of induction of gene mutations under ultraviolet cell irradiation was developed based on the molecular model.

Electronic structural dependence of the photophysical properties of fluorescent heteroditopic ligands - implications in designing molecular fluorescent indicators.

PubMed

Younes, Ali H; Zhang, Lu; Clark, Ronald J; Davidson, Michael W; Zhu, Lei

2010-12-07

Two fluorescent heteroditopic ligands (2a and 2b) for zinc ion were synthesized and studied. The efficiencies of two photophysical processes, intramolecular charge transfer (ICT) and photoinduced electron transfer (PET), determine the magnitudes of emission bathochromic shift and enhancement, respectively, when a heteroditopic ligand forms mono- or dizinc complexes. The electron-rich 2b is characterized by a high degree of ICT in the excited state with little propensity for PET, which is manifested in a large bathochromic shift of emission upon Zn(2+) coordination without enhancement in fluorescence quantum yield. The electron-poor 2a displays the opposite photophysical consequence where Zn(2+) binding results in greatly enhanced emission without significant spectral shift. The electronic structural effects on the relative efficiencies of ICT and PET in 2a and 2b as well as the impact of Zn(2+)-coordination are probed using experimental and computational approaches. This study reveals that the delicate balance between various photophysical pathways (e.g. ICT and PET) engineered in a heteroditopic ligand is sensitively dependent on the electronic structure of the ligand, i.e. whether the fluorophore is electron-rich or poor, whether it possesses a donor-acceptor type of structure, and where the metal binding occurs.

Vibronic Wavepackets and Energy Transfer in Cryptophyte Light-Harvesting Complexes.

PubMed

Jumper, Chanelle C; van Stokkum, Ivo H M; Mirkovic, Tihana; Scholes, Gregory D

2018-06-21

Determining the key features of high-efficiency photosynthetic energy transfer remains an ongoing task. Recently, there has been evidence for the role of vibronic coherence in linking donor and acceptor states to redistribute oscillator strength for enhanced energy transfer. To gain further insights into the interplay between vibronic wavepackets and energy-transfer dynamics, we systematically compare four structurally related phycobiliproteins from cryptophyte algae by broad-band pump-probe spectroscopy and extend a parametric model based on global analysis to include vibrational wavepacket characterization. The four phycobiliproteins isolated from cryptophyte algae are two "open" structures and two "closed" structures. The closed structures exhibit strong exciton coupling in the central dimer. The dominant energy-transfer pathway occurs on the subpicosecond timescale across the largest energy gap in each of the proteins, from central to peripheral chromophores. All proteins exhibit a strong 1585 cm -1 coherent oscillation whose relative amplitude, a measure of vibronic intensity borrowing from resonance between donor and acceptor states, scales with both energy-transfer rates and damping rates. Central exciton splitting may aid in bringing the vibronically linked donor and acceptor states into better resonance resulting in the observed doubled rate in the closed structures. Several excited-state vibrational wavepackets persist on timescales relevant to energy transfer, highlighting the importance of further investigation of the interplay between electronic coupling and nuclear degrees of freedom in studies on high-efficiency photosynthesis.

Control Oriented Modeling and Validation of Aeroservoelastic Systems

NASA Technical Reports Server (NTRS)

Crowder, Marianne; deCallafon, Raymond (Principal Investigator)

2002-01-01

Lightweight aircraft design emphasizes the reduction of structural weight to maximize aircraft efficiency and agility at the cost of increasing the likelihood of structural dynamic instabilities. To ensure flight safety, extensive flight testing and active structural servo control strategies are required to explore and expand the boundary of the flight envelope. Aeroservoelastic (ASE) models can provide online flight monitoring of dynamic instabilities to reduce flight time testing and increase flight safety. The success of ASE models is determined by the ability to take into account varying flight conditions and the possibility to perform flight monitoring under the presence of active structural servo control strategies. In this continued study, these aspects are addressed by developing specific methodologies and algorithms for control relevant robust identification and model validation of aeroservoelastic structures. The closed-loop model robust identification and model validation are based on a fractional model approach where the model uncertainties are characterized in a closed-loop relevant way.

An improved wavelet-Galerkin method for dynamic response reconstruction and parameter identification of shear-type frames

NASA Astrophysics Data System (ADS)

Bu, Haifeng; Wang, Dansheng; Zhou, Pin; Zhu, Hongping

2018-04-01

An improved wavelet-Galerkin (IWG) method based on the Daubechies wavelet is proposed for reconstructing the dynamic responses of shear structures. The proposed method flexibly manages wavelet resolution level according to excitation, thereby avoiding the weakness of the wavelet-Galerkin multiresolution analysis (WGMA) method in terms of resolution and the requirement of external excitation. IWG is implemented by this work in certain case studies, involving single- and n-degree-of-freedom frame structures subjected to a determined discrete excitation. Results demonstrate that IWG performs better than WGMA in terms of accuracy and computation efficiency. Furthermore, a new method for parameter identification based on IWG and an optimization algorithm are also developed for shear frame structures, and a simultaneous identification of structural parameters and excitation is implemented. Numerical results demonstrate that the proposed identification method is effective for shear frame structures.

Direct real-time detection of the structural and biochemical events in the myosin power stroke.

PubMed

Muretta, Joseph M; Rohde, John A; Johnsrud, Daniel O; Cornea, Sinziana; Thomas, David D

2015-11-17

A principal goal of molecular biophysics is to show how protein structural transitions explain physiology. We have developed a strategic tool, transient time-resolved FRET [(TR)(2)FRET], for this purpose and use it here to measure directly, with millisecond resolution, the structural and biochemical kinetics of muscle myosin and to determine directly how myosin's power stroke is coupled to the thermodynamic drive for force generation, actin-activated phosphate release, and the weak-to-strong actin-binding transition. We find that actin initiates the power stroke before phosphate dissociation and not after, as many models propose. This result supports a model for muscle contraction in which power output and efficiency are tuned by the distribution of myosin structural states. This technology should have wide application to other systems in which questions about the temporal coupling of allosteric structural and biochemical transitions remain unanswered.

Reverse engineering the cooperative machinery of human hemoglobin.

PubMed

Ren, Zhong

2013-01-01

Hemoglobin transports molecular oxygen from the lungs to all human tissues for cellular respiration. Its α2β2 tetrameric assembly undergoes cooperative binding and releasing of oxygen for superior efficiency and responsiveness. Over past decades, hundreds of hemoglobin structures were determined under a wide range of conditions for investigation of molecular mechanism of cooperativity. Based on a joint analysis of hemoglobin structures in the Protein Data Bank (Ren, companion article), here I present a reverse engineering approach to elucidate how two subunits within each dimer reciprocate identical motions that achieves intradimer cooperativity, how ligand-induced structural signals from two subunits are integrated to drive quaternary rotation, and how the structural environment at the oxygen binding sites alter their binding affinity. This mechanical model reveals the intricate design that achieves the cooperative mechanism and has previously been masked by inconsistent structural fluctuations. A number of competing theories on hemoglobin cooperativity and broader protein allostery are reconciled and unified.

The structure of plant photosystem I super-complex at 2.8 Å resolution

PubMed Central

Mazor, Yuval; Borovikova, Anna; Nelson, Nathan

2015-01-01

Most life forms on Earth are supported by solar energy harnessed by oxygenic photosynthesis. In eukaryotes, photosynthesis is achieved by large membrane-embedded super-complexes, containing reaction centers and connected antennae. Here, we report the structure of the higher plant PSI-LHCI super-complex determined at 2.8 Å resolution. The structure includes 16 subunits and more than 200 prosthetic groups, which are mostly light harvesting pigments. The complete structures of the four LhcA subunits of LHCI include 52 chlorophyll a and 9 chlorophyll b molecules, as well as 10 carotenoids and 4 lipids. The structure of PSI-LHCI includes detailed protein pigments and pigment–pigment interactions, essential for the mechanism of excitation energy transfer and its modulation in one of nature's most efficient photochemical machines. DOI: http://dx.doi.org/10.7554/eLife.07433.001 PMID:26076232

Au10(SG)10: A Chiral Gold Catenane Nanocluster with Zero Confined Electrons. Optical Properties and First-Principles Theoretical Analysis.

PubMed

Bertorelle, Franck; Russier-Antoine, Isabelle; Calin, Nathalie; Comby-Zerbino, Clothilde; Bensalah-Ledoux, Amina; Guy, Stephan; Dugourd, Philippe; Brevet, Pierre-François; Sanader, Željka; Krstić, Marjan; Bonačić-Koutecký, Vlasta; Antoine, Rodolphe

2017-05-04

We report facile synthesis of the Au 10 (SG) 10 nanoclusters, where SG stands for glutathione, found to be promising as a new class of radiosensitizers for cancer radiotherapy. The homoleptic catenane structure with two Au 5 SG 5 interconnected rings, among different isomer structures, gives the best agreement between theoretical and experimental optical spectra and XRD patterns. This catenane structure exhibits a centrosymmetry-broken structure, resulting in enhanced second harmonic response and new characteristic circular dichroism signals in the spectral region of 250-400 nm. This is the first determination of the nonlinear optical properties of a ligated cluster with an equal Au-to-ligand ratio, thus without a metallic core and therefore zero confined electrons. Insight into the nonlinear and chiroptical efficiencies arising from interplay between structural and electronic properties is provided by the TD-DFT approach.

Al-/Ga-Doped ZnO Window Layers for Highly Efficient Cu₂ZnSn(S,Se)₄ Thin Film Solar Cells.

PubMed

Seo, Se Won; Seo, Jung Woo; Kim, Donghwan; Cheon, Ki-Beom; Lee, Doh-Kwon; Kim, Jin Young

2018-09-01

The successful use of Al-/Ga-doped ZnO (AGZO) thin films as a transparent conducting oxide (TCO) layer of a Cu2ZnSn(S,Se)4 (CZTSSe) thin film solar cell is demonstrated. The AGZO thin films were prepared by radio frequency (RF) sputtering. The structural, crystallographic, electrical, and optical properties of the AGZO thin films were systematically investigated. The photovoltaic properties of CZTSSe thin film solar cells incorporating the AGZO-based TCO layer were also reported. It has been found that the RF power and substrate temperature of the AGZO thin film are important factors determining the electrical, optical, and structural properties. The optimization process involving the RF power and the substrate temperature leads to good electrical and optical transmittance of the AGZO thin films. Finally, the CZTSSe solar cell with the AGZO TCO layer demonstrated a high conversion efficiency of 9.68%, which is higher than that of the conventional AZO counterpart by 12%.

Highly efficient one-pot/one-step synthesis of multiblock copolymers from three-component polymerization of carbon dioxide, epoxide and lactone.

PubMed

Li, Yang; Hong, Jiali; Wei, Renjian; Zhang, Yingying; Tong, Zaizai; Zhang, Xinghong; Du, Binyang; Xu, Junting; Fan, Zhiqiang

2015-02-01

It is a long-standing challenge to combine mixed monomers into multiblock copolymer (MBC) in a one-pot/one-step polymerization manner. We report the first example of MBC with biodegradable polycarbonate and polyester blocks that were synthesized from highly efficient one-pot/one-step polymerization of cyclohexene oxide (CHO), CO 2 and ε-caprolactone (ε-CL) in the presence of zinc-cobalt double metal cyanide complex and stannous octoate. In this protocol, two cross-chain exchange reactions (CCER) occurred at dual catalysts respectively and connected two independent chain propagation procedures ( i.e. , polycarbonate formation and polyester formation) simultaneously in a block-by-block manner, affording MBC without tapering structure. The multiblock structure of MBC was determined by the rate ratio of CCER to the two chain propagations and could be simply tuned by various kinetic factors. This protocol is also of significance due to partial utilization of renewable CO 2 and improved mechanical properties of the resultant MBC.

Production, purification, crystallization and preliminary X-ray analysis of adeno-associated virus serotype 8

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

Lane, Michael Douglas; Nam, Hyun-Joo; Padron, Eric

2005-06-01

The production, purification, crystallization and preliminary X-ray crystallographic analysis of adeno-associated virus serotype 8 is reported. Adeno-associated viruses (AAVs) are actively being developed for clinical gene-therapy applications and the efficiencies of the vectors could be significantly improved by a detailed understanding of their viral capsid structures and the structural determinants of their tissue-transduction interactions. AAV8 is ∼80% identical to the more widely studied AAV2, but its liver-transduction efficiency is significantly greater than that of AAV2 and other serotypes. The production, purification, crystallization and preliminary X-ray crystallographic analysis of AAV8 viral capsids are reported. The crystals diffract X-rays to 3.0 Åmore » resolution using synchrotron radiation and belong to the hexagonal space group P6{sub 3}22, with unit-cell parameters a = 257.5, c = 443.5 Å. The unit cell contains two viral particles, with ten capsid viral protein monomers per crystallographic asymmetric unit.« less

Quantifying point defects in Cu 2 ZnSn(S,Se) 4 thin films using resonant x-ray diffraction

DOE PAGES

Stone, Kevin H.; Christensen, Steven T.; Harvey, Steven P.; ...

2016-10-17

Cu 2ZnSn(S,Se)4 is an interesting, earth abundant photovoltaic material, but has suffered from low open circuit voltage. To better understand the film structure, we have measured resonant x-ray diffraction across the Cu and Zn K-edges for the device quality thin films of Cu 2ZnSnS4 (8.6% efficiency) and Cu 2ZnSn(S,Se)4 (3.5% efficiency). This approach allows for the confirmation of the underlying kesterite structure and quantification of the concentration of point defects and vacancies on the Cu, Zn, and Sn sublattices. Rietveld refinement of powder diffraction data collected at multiple energies is used to determine that there exists a high level ofmore » Cu Zn and Zn Cu defects on the 2c and 2d Wyckoff positions. We observe a significantly lower concentration of Zn Sn defects and Cu or Zn vacancies.« less

The energetics of fish growth and how it constrains food-web trophic structure.

PubMed

Barneche, Diego R; Allen, Andrew P

2018-06-01

The allocation of metabolic energy to growth fundamentally influences all levels of biological organisation. Here we use a first-principles theoretical model to characterise the energetics of fish growth at distinct ontogenetic stages and in distinct thermal regimes. Empirically, we show that the mass scaling of growth rates follows that of metabolic rate, and is somewhat steeper at earlier ontogenetic stages. We also demonstrate that the cost of growth, E m , varies substantially among fishes, and that it may increase with temperature, trophic level and level of activity. Theoretically, we show that E m is a primary determinant of the efficiency of energy transfer across trophic levels, and that energy is transferred more efficiently between trophic levels if the prey are young and sedentary. Overall, our study demonstrates the importance of characterising the energetics of individual growth in order to understand constraints on the structure of food webs and ecosystems. © 2018 John Wiley & Sons Ltd/CNRS.

Wind tunnel test of a tailless aircraft with a belly-flap control surface used in combination with wing flaps

NASA Astrophysics Data System (ADS)

Dougherty, Daniel A.

A wind tunnel tat of a tailless aircraft configuration that has been quipped with a belly-flap control surface, was conducted with the goal of improving the trimmed maximum-lift coefficient. Tailless aircraft have aerodynamic and structural efficiencies that are superior to those of a traditionally configured wing/body/tail aircraft. However, tailless aircraft have a low maximum-lift coefficient such that; when sized for equivalent takeoff performance, the tailless aircraft suffers a large reduction in aerodynamic and structural efficiencies. A Belly-Flap control surface used in combination with wing trailing edge flaps was tested in a wind tunnel with the goal of achieving a longitudinally trimmed solution at a higher maximum lift coefficient. It was determined that, though the Belly-Flap increases the trimmed lift of the tailless configuration at low angles of attack, the maximum lift coefficient is slightly reduced in relation to the controls neutral configuration.

Efficient Simulation of Wing Modal Response: Application of 2nd Order Shape Sensitivities and Neural Networks

NASA Technical Reports Server (NTRS)

Kapania, Rakesh K.; Liu, Youhua

2000-01-01

At the preliminary design stage of a wing structure, an efficient simulation, one needing little computation but yielding adequately accurate results for various response quantities, is essential in the search of optimal design in a vast design space. In the present paper, methods of using sensitivities up to 2nd order, and direct application of neural networks are explored. The example problem is how to decide the natural frequencies of a wing given the shape variables of the structure. It is shown that when sensitivities cannot be obtained analytically, the finite difference approach is usually more reliable than a semi-analytical approach provided an appropriate step size is used. The use of second order sensitivities is proved of being able to yield much better results than the case where only the first order sensitivities are used. When neural networks are trained to relate the wing natural frequencies to the shape variables, a negligible computation effort is needed to accurately determine the natural frequencies of a new design.

Enhancing the Thermoelectric Figure of Merit by Low-Dimensional Electrical Transport in Phonon-Glass Crystals.

PubMed

Mi, Xue-Ya; Yu, Xiaoxiang; Yao, Kai-Lun; Huang, Xiaoming; Yang, Nuo; Lü, Jing-Tao

2015-08-12

Low-dimensional electronic and glassy phononic transport are two important ingredients of highly efficient thermoelectric materials, from which two branches of thermoelectric research have emerged. One focuses on controlling electronic transport in the low dimension, while the other focuses on multiscale phonon engineering in the bulk. Recent work has benefited much from combining these two approaches, e.g., phonon engineering in low-dimensional materials. Here we propose to employ the low-dimensional electronic structure in bulk phonon-glass crystals as an alternative way to increase the thermoelectric efficiency. Through first-principles electronic structure calculations and classical molecular dynamics simulations, we show that the π-π-stacking bis(dithienothiophene) molecular crystal is a natural candidate for such an approach. This is determined by the nature of its chemical bonding. Without any optimization of the material parameters, we obtained a maximum room-temperature figure of merit, ZT, of 1.48 at optimal doping, thus validating our idea.

Energy performance evaluation of AAC

NASA Astrophysics Data System (ADS)

Aybek, Hulya

The U.S. building industry constitutes the largest consumer of energy (i.e., electricity, natural gas, petroleum) in the world. The building sector uses almost 41 percent of the primary energy and approximately 72 percent of the available electricity in the United States. As global energy-generating resources are being depleted at exponential rates, the amount of energy consumed and wasted cannot be ignored. Professionals concerned about the environment have placed a high priority on finding solutions that reduce energy consumption while maintaining occupant comfort. Sustainable design and the judicious combination of building materials comprise one solution to this problem. A future including sustainable energy may result from using energy simulation software to accurately estimate energy consumption and from applying building materials that achieve the potential results derived through simulation analysis. Energy-modeling tools assist professionals with making informed decisions about energy performance during the early planning phases of a design project, such as determining the most advantageous combination of building materials, choosing mechanical systems, and determining building orientation on the site. By implementing energy simulation software to estimate the effect of these factors on the energy consumption of a building, designers can make adjustments to their designs during the design phase when the effect on cost is minimal. The primary objective of this research consisted of identifying a method with which to properly select energy-efficient building materials and involved evaluating the potential of these materials to earn LEED credits when properly applied to a structure. In addition, this objective included establishing a framework that provides suggestions for improvements to currently available simulation software that enhance the viability of the estimates concerning energy efficiency and the achievements of LEED credits. The primary objective was accomplished by using conducting several simulation models to determine the relative energy efficiency of wood-framed, metal-framed, and Aerated Autoclaved Concrete (AAC) wall structures for both commercial and residential buildings.

Factor structure and diagnostic efficiency of the Diagnostic and Statistical Manual of Mental Disorders, Fourth Edition, criteria for avoidant personality disorder in Hispanic men and women with substance use disorders.

PubMed

Becker, Daniel F; Añez, Luis Miguel; Paris, Manuel; Bedregal, Luis; Grilo, Carlos M

2009-01-01

This study examined the internal consistency, factor structure, and diagnostic efficiency of the Diagnostic and Statistical Manual of Mental Disorders, Fourth Edition (DSM-IV), criteria for avoidant personality disorder (AVPD) and the extent to which these metrics may be affected by sex. Subjects were 130 monolingual Hispanic adults (90 men, 40 women) who had been admitted to a specialty clinic that provides psychiatric and substance abuse services to Spanish-speaking patients. All were reliably assessed with the Spanish-Language Version of the Diagnostic Interview for DSM-IV Personality Disorders. The AVPD diagnosis was determined by the best-estimate method. After evaluating internal consistency of the AVPD criterion set, an exploratory factor analysis was performed using principal components extraction. Afterward, diagnostic efficiency indices were calculated for all AVPD criteria. Subsequent analyses examined men and women separately. For the overall group, internal consistency of AVPD criteria was good. Exploratory factor analysis revealed a 1-factor solution (accounting for 70% of the variance), supporting the unidimensionality of the AVPD criterion set. The best inclusion criterion was "reluctance to take risks," whereas "interpersonally inhibited" was the best exclusion criterion and the best predictor overall. When men and women were examined separately, similar results were obtained for both internal consistency and factor structure, with slight variations noted between sexes in the patterning of diagnostic efficiency indices. These psychometric findings, which were similar for men and women, support the construct validity of the DSM-IV criteria for AVPD and may also have implications for the treatment of this particular clinical population.

Optical amplification of photothermal therapy with gold nanoparticles and nanoclusters

NASA Astrophysics Data System (ADS)

Khlebtsov, Boris; Zharov, Vladimir; Melnikov, Andrei; Tuchin, Valery; Khlebtsov, Nikolai

2006-10-01

Recently, several groups (Anderson, Halas, Zharov, and their co-workers, 2003; El-Sayed and co-workers, 2006) demonstrated, through pioneering results, the great potential of photothermal (PT) therapy for the selective treatment of cancer cells, bacteria, viruses, and DNA targeted with gold nanospheres, nanoshells, nanorods, and nanosphere clusters. However, the current understanding of the relationship between the nanoparticle/cluster parameters (size, shape, particle/cluster structure, etc) and the efficiency of PT therapy is limited. Here, we report theoretical simulations aimed at finding the optimal single-particle and cluster structures to achieve its maximal absorption, which is crucial for PT therapeutic effects. To characterize the optical amplification in laser-induced thermal effects, we introduce relevant parameters such as the ratio of the absorption cross section to the gold mass of a single-particle structure and absorption amplification, defined as the ratio of cluster absorption to the total absorption of non-interacting particles. We consider the absorption efficiency of single nanoparticles (gold spheres, rods, and silica/gold nanoshells), linear chains, 2D lattice arrays, 3D random volume clusters, and the random aggregated N-particle ensembles on the outer surface of a larger dielectric sphere, which mimic aggregation of nanosphere bioconjugates on or within cancer cells. The cluster particles are bare or biopolymer-coated gold nanospheres. The light absorption of cluster structures is studied by using the generalized multiparticle Mie solution and the T-matrix method. The gold nanoshells with (silica core diameter)/(gold shell thickness) parameters of (50-100)/(3-8) nm and nanorods with minor/major sizes of (15-20)/(50-70) nm are shown to be more efficient PT labels and sensitizers than the equivolume solid single gold spheres. In the case of nanosphere clusters, the interparticle separations and the short linear-chain fragments are the main structural parameters determining the absorption efficiency and its spectral shifting to the red. Although we have not found a noticeable dependence of absorption amplification on the cluster sphere size, 20-40 nm particles are found to be most effective, in accordance with our experimental observations. The long-wavelength absorption efficiency of random clusters increases with the cluster particle number N at small N and reveals a saturation behaviour at N>20.

Measuring the performance of two stationary interrogation systems for detecting downstream and upstream movement of PIT-tagged salmonids

USGS Publications Warehouse

Connolly, P.J.; Jezorek, I.G.; Martens, K.D.; Prentice, E.F.

2008-01-01

We tested the performance of two stationary interrogation systems designed for detecting the movement of fish with passive integrated transponder (PIT) tags. These systems allowed us to determine the direction of fish movement with high detection efficiency and high precision in a dynamic stream environment. We describe an indirect method for deriving an estimate for detection efficiency and the associated variance that does not rely on a known number of fish passing the system. By using six antennas arranged in a longitudinal series of three arrays, we attained detection efficiencies for downstream- and upstream-moving fish exceeding 96% during high-flow periods and approached 100% during low-flow periods for the two interrogation systems we tested. Because these systems did not rely on structural components, such as bridges or culverts, they were readily adaptable to remote, natural stream sites. Because of built-in redundancy, these systems were able to perform even with a loss of one or more antennas owing to dislodgement or electrical failure. However, the reduction in redundancy resulted in decreased efficiency and precision and the potential loss of ability to determine the direction of fish movement. What we learned about these systems should be applicable to a wide variety of other antenna configurations and to other types of PIT tags and transceivers.

Efficiency of quarantine and self-protection processes in epidemic spreading control on scale-free networks

NASA Astrophysics Data System (ADS)

Esquivel-Gómez, Jose de Jesus; Barajas-Ramírez, Juan Gonzalo

2018-01-01

One of the most effective mechanisms to contain the spread of an infectious disease through a population is the implementation of quarantine policies. However, its efficiency is affected by different aspects, for example, the structure of the underlining social network where highly connected individuals are more likely to become infected; therefore, the speed of the transmission of the decease is directly determined by the degree distribution of the network. Another aspect that influences the effectiveness of the quarantine is the self-protection processes of the individuals in the population, that is, they try to avoid contact with potentially infected individuals. In this paper, we investigate the efficiency of quarantine and self-protection processes in preventing the spreading of infectious diseases over complex networks with a power-law degree distribution [ P ( k ) ˜ k - ν ] for different ν values. We propose two alternative scale-free models that result in power-law degree distributions above and below the exponent ν = 3 associated with the conventional Barabási-Albert model. Our results show that the exponent ν determines the effectiveness of these policies in controlling the spreading process. More precisely, we show that for the ν exponent below three, the quarantine mechanism loses effectiveness. However, the efficiency is improved if the quarantine is jointly implemented with a self-protection process driving the number of infected individuals significantly lower.

Active-Site Plasticity Is Essential to Carbapenem Hydrolysis by OXA-58 Class D β-Lactamase of Acinetobacter baumannii.

PubMed

Pratap, Shivendra; Katiki, Madhusudhanarao; Gill, Preet; Kumar, Pravindra; Golemi-Kotra, Dasantila

2016-01-01

Carbapenem-hydrolyzing class D β-lactamases (CHDLs) are a subgroup of class D β-lactamases, which are enzymes that hydrolyze β-lactams. They have attracted interest due to the emergence of multidrug-resistant Acinetobacter baumannii, which is not responsive to treatment with carbapenems, the usual antibiotics of choice for this bacterium. Unlike other class D β-lactamases, these enzymes efficiently hydrolyze carbapenem antibiotics. To explore the structural requirements for the catalysis of carbapenems by these enzymes, we determined the crystal structure of the OXA-58 CHDL of A. baumannii following acylation of its active-site serine by a 6α-hydroxymethyl penicillin derivative that is a structural mimetic for a carbapenem. In addition, several point mutation variants of the active site of OXA-58, as identified by the crystal structure analysis, were characterized kinetically. These combined studies confirm the mechanistic relevance of a hydrophobic bridge formed over the active site. This structural feature is suggested to stabilize the hydrolysis-productive acyl-enzyme species formed from the carbapenem substrates of this enzyme. Furthermore, our structural studies provide strong evidence that the hydroxyethyl group of carbapenems samples different orientations in the active sites of CHDLs, and the optimum orientation for catalysis depends on the topology of the active site allowing proper closure of the active site. We propose that CHDLs use the plasticity of the active site to drive the mechanism of carbapenem hydrolysis toward efficiency. Copyright © 2015, American Society for Microbiology. All Rights Reserved.

Improving energy conversion efficiency for triboelectric nanogenerator with capacitor structure by maximizing surface charge density.

PubMed

He, Xianming; Guo, Hengyu; Yue, Xule; Gao, Jun; Xi, Yi; Hu, Chenguo

2015-02-07

Nanogenerators with capacitor structures based on piezoelectricity, pyroelectricity, triboelectricity and electrostatic induction have been extensively investigated. Although the electron flow on electrodes is well understood, the maximum efficiency-dependent structure design is not clearly known. In this paper, a clear understanding of triboelectric generators with capacitor structures is presented by the investigation of polydimethylsiloxane-based composite film nanogenerators, indicating that the generator, in fact, acts as both an energy storage and output device. Maximum energy storage and output depend on the maximum charge density on the dielectric polymer surface, which is determined by the capacitance of the device. The effective thickness of polydimethylsiloxane can be greatly reduced by mixing a suitable amount of conductive nanoparticles into the polymer, through which the charge density on the polymer surface can be greatly increased. This finding can be applied to all the triboelectric nanogenerators with capacitor structures, and it provides an important guide to the structural design for nanogenerators. It is demonstrated that graphite particles with sizes of 20-40 nm and 3.0% mass mixed into the polydimethylsiloxane can reduce 34.68% of the effective thickness of the dielectric film and increase the surface charges by 111.27% on the dielectric film. The output power density of the triboelectric nanogenerator with the composite polydimethylsiloxane film is 3.7 W m(-2), which is 2.6 times as much as that of the pure polydimethylsiloxane film.

Constraints on the Efficiency of Radial Migration in Spiral Galaxies

NASA Astrophysics Data System (ADS)

Daniel, Kathryne J.; Wyse, Rosemary F. G.

2015-01-01

A transient spiral arm can permanently rearrange the orbital angular momentum of the stellar disk without inducing kinematic heating. This phenomenon is called radial migration because a star's orbital angular momentum determines its mean orbital radius. Should radial migration be an efficient process it could cause a large fraction of disk stars to experience significant changes in their individual orbital angular momenta on dynamically short timescales. Such scenarios have strong implications for the chemical, structural and kinematic evolution of disk galaxies. We have undertaken an investigation into the physical dependencies of the efficiency of radial migration on stellar kinematics and spiral structure. In order for a disk star to migrate radially, it must first be 'trapped' in a particular family of orbits, called horseshoe orbits, that occur near the radius of corotation with a spiral pattern. Thus far, the only analytic criterion for horseshoe orbits has been for stars with zero random orbital energy. We present our analytically derived 'capture criterion' for stars with some finite random orbital energy in a disk with a given rotation curve. Our capture criterion predict that trapping in a horseshoe orbit is primarily determined by whether or not the position of a star's mean orbital radius (determined by its orbital angular momentum) is within the 'capture region', the location and shape of which can be derived from the capture criterion. We visualize and confirm this prediction via numerically integrated orbits. We then apply our capture criterion to snap shot models of disk galaxies to determine (1) the radial distribution of the fraction of stars initially trapped in horseshoe orbits, and (2) the dependence of the total fraction of captured stars in the disk on the radial component of the stellar velocity dispersion (σR) and the amplitude of the spiral perturbation to the underlying potential at corotation. We here present a model of an exponential disk with a flat rotation curve where the initial fraction of stars trapped in horseshoe orbits falls with increasing velocity dispersion as exp[-σR^2].

Microscopic observation of carrier-transport dynamics in quantum-structure solar cells using a time-of-flight technique

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

Toprasertpong, Kasidit; Fujii, Hiromasa; Sugiyama, Masakazu

2015-07-27

In this study, we propose a carrier time-of-flight technique to evaluate the carrier transport time across a quantum structure in an active region of solar cells. By observing the time-resolved photoluminescence signal with a quantum-well probe inserted under the quantum structure at forward bias, the carrier transport time can be efficiently determined at room temperature. The averaged drift velocity shows linear dependence on the internal field, allowing us to estimate the quantum structure as a quasi-bulk material with low effective mobility containing the information of carrier dynamics. We show that this direct and real-time observation is more sensitive to carriermore » transport than other conventional techniques, providing better insights into microscopic carrier transport dynamics to overcome a device design difficulty.« less

A comparative study of two polymorphs of L-aspartic acid hydrochloride.

PubMed

Benali-Cherif, Rim; Takouachet, Radhwane; Bendeif, El-Eulmi; Benali-Cherif, Nourredine

2014-07-01

Two polymorphs of L-aspartic acid hydrochloride, C4H8NO4(+)·Cl(-), were obtained from the same aqueous solution. Their crystal structures have been determined from single-crystal data collected at 100 K. The crystal structures revealed three- and two-dimensional hydrogen-bonding networks for the triclinic and orthorhombic polymorphs, respectively. The cations and anions are connected to one another via N-H···Cl and O-H···Cl interactions and form alternating cation-anion layer-like structures. The two polymorphs share common structural features; however, the conformations of the L-aspartate cations and the crystal packings are different. Furthermore, the molecular packing of the orthorhombic polymorph contains more interesting interactions which seems to be a favourable factor for more efficient charge transfer within the crystal.

RNA Thermodynamic Structural Entropy

PubMed Central

Garcia-Martin, Juan Antonio; Clote, Peter

2015-01-01

Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, where free energy parameters are determined from UV absorption experiments. An algorithm to compute the derivational entropy for RNA secondary structures had previously been introduced, using stochastic context free grammars (SCFGs). However, the numerical value of derivational entropy depends heavily on the chosen context free grammar and on the training set used to estimate rule probabilities. Using data from the Rfam database, we determine that both of our thermodynamic methods, which agree in numerical value, are substantially faster than the SCFG method. Thermodynamic structural entropy is much smaller than derivational entropy, and the correlation between length-normalized thermodynamic entropy and derivational entropy is moderately weak to poor. In applications, we plot the structural entropy as a function of temperature for known thermoswitches, such as the repression of heat shock gene expression (ROSE) element, we determine that the correlation between hammerhead ribozyme cleavage activity and total free energy is improved by including an additional free energy term arising from conformational entropy, and we plot the structural entropy of windows of the HIV-1 genome. Our software RNAentropy can compute structural entropy for any user-specified temperature, and supports both the Turner’99 and Turner’04 energy parameters. It follows that RNAentropy is state-of-the-art software to compute RNA secondary structure conformational entropy. Source code is available at https://github.com/clotelab/RNAentropy/; a full web server is available at http://bioinformatics.bc.edu/clotelab/RNAentropy, including source code and ancillary programs. PMID:26555444

RNA Thermodynamic Structural Entropy.

PubMed

Garcia-Martin, Juan Antonio; Clote, Peter

2015-01-01

Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, where free energy parameters are determined from UV absorption experiments. An algorithm to compute the derivational entropy for RNA secondary structures had previously been introduced, using stochastic context free grammars (SCFGs). However, the numerical value of derivational entropy depends heavily on the chosen context free grammar and on the training set used to estimate rule probabilities. Using data from the Rfam database, we determine that both of our thermodynamic methods, which agree in numerical value, are substantially faster than the SCFG method. Thermodynamic structural entropy is much smaller than derivational entropy, and the correlation between length-normalized thermodynamic entropy and derivational entropy is moderately weak to poor. In applications, we plot the structural entropy as a function of temperature for known thermoswitches, such as the repression of heat shock gene expression (ROSE) element, we determine that the correlation between hammerhead ribozyme cleavage activity and total free energy is improved by including an additional free energy term arising from conformational entropy, and we plot the structural entropy of windows of the HIV-1 genome. Our software RNAentropy can compute structural entropy for any user-specified temperature, and supports both the Turner'99 and Turner'04 energy parameters. It follows that RNAentropy is state-of-the-art software to compute RNA secondary structure conformational entropy. Source code is available at https://github.com/clotelab/RNAentropy/; a full web server is available at http://bioinformatics.bc.edu/clotelab/RNAentropy, including source code and ancillary programs.

Maximizing the short circuit current of organic solar cells by partial decoupling of electrical and optical properties

NASA Astrophysics Data System (ADS)

Qarony, Wayesh; Hossain, Mohammad I.; Jovanov, Vladislav; Knipp, Dietmar; Tsang, Yuen Hong

2018-03-01

The partial decoupling of electronic and optical properties of organic solar cells allows for realizing solar cells with increased short circuit current and energy conversion efficiency. The proposed device consists of an organic solar cell conformally prepared on the surface of an array of single and double textured pyramids. The device geometry allows for increasing the optical thickness of the organic solar cell, while the electrical thickness is equal to the nominal thickness of the solar cell. By increasing the optical thickness of the solar cell, the short circuit current is distinctly increased. The quantum efficiency and short circuit current are determined using finite-difference time-domain simulations of the 3D solar cell structure. The influence of different solar cell designs on the quantum efficiency and short circuit current is discussed and optimal device dimensions are proposed.

Absorption of acoustic waves by sunspots. II - Resonance absorption in axisymmetric fibril models

NASA Technical Reports Server (NTRS)

Rosenthal, C. S.

1992-01-01

Analytical calculations of acoustic waves scattered by sunspots which concentrate on the absorption at the magnetohydrodynamic Alfven resonance are extended to the case of a flux-tube embedded in a uniform atmosphere. The model is based on a flux-tubes of varying radius that are highly structured, translationally invariant, and axisymmetric. The absorbed fractional energy is determined for different flux-densities and subphotospheric locations with attention given to the effects of twist. When the flux is highly concentrated into annuli efficient absorption is possible even when the mean magnetic flux density is low. The model demonstrates low absorption at low azimuthal orders even in the presence of twist which generally increases the range of wave numbers over which efficient absorption can occur. Resonance absorption is concluded to be an efficient mechanism in monolithic sunspots, fibril sunspots, and plage fields.

77 FR 31756 - Energy Conservation Program: Alternative Efficiency Determination Methods and Alternative Rating...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-05-30

...-AC46 Energy Conservation Program: Alternative Efficiency Determination Methods and Alternative Rating Methods: Public Meeting AGENCY: Office of Energy Efficiency and Renewable Energy, Department of Energy... regulations authorizing the use of alternative methods of determining energy efficiency or energy consumption...

Optical Forces on Non-Spherical Nanoparticles Trapped by Optical Waveguides

NASA Astrophysics Data System (ADS)

Hasan Ahmed, Dewan; Sung, Hyung Jin

2011-07-01

Numerical simulations of a solid-core polymer waveguide structure were performed to calculate the trapping efficiencies of particles with nanoscale dimensions smaller than the wavelength of the trapping beam. A three-dimensional (3-D) finite element method was employed to calculate the electromagnetic field. The inlet and outlet boundary conditions were obtained using an eigenvalue solver to determine the guided and evanescent mode profiles. The Maxwell stress tensor was considered for the calculation of the transverse and downward trapping efficiencies. A particle at the center of the waveguide showed minimal transverse trapping efficiency and maximal downward trapping efficiency. This trend gradually reversed as the particle moved away from the center of the waveguide. Particles with larger surface areas exhibited higher trapping efficiencies and tended to be trapped near the waveguide. Particles displaced from the wave input tended to be trapped at the waveguide surface. Simulation of an ellipsoidal particle showed that the orientation of the major axis along the waveguide's lateral z-coordinate significantly influenced the trapping efficiency. The particle dimensions along the z-coordinate were more critical than the gap distance (vertical displacement from the floor of the waveguide) between the ellipsoid particle and the waveguide. The present model was validated using the available results reported in the literature for different trapping efficiencies.

7 CFR 3300.13 - Determination of the efficiency of the thermal appliances as installed in the insulated body.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 7 Agriculture 15 2011-01-01 2011-01-01 false Determination of the efficiency of the thermal... Determination of the efficiency of the thermal appliances as installed in the insulated body. In determining the efficiency of a thermal appliance with respect to maintaining a prescribed temperature inside the body, the...

Metamaterial Receivers for High Efficiency Concentrated Solar Energy Conversion

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

Yellowhair, Julius E.; Kwon, Hoyeong; Alu, Andrea

Operation of concentrated solar power receivers at higher temperatures (>700°C) would enable supercritical carbon dioxide (sCO 2) power cycles for improved power cycle efficiencies (>50%) and cost-effective solar thermal power. Unfortunately, radiative losses at higher temperatures in conventional receivers can negatively impact the system efficiency gains. One approach to improve receiver thermal efficiency is to utilize selective coatings that enhance absorption across the visible solar spectrum while minimizing emission in the infrared to reduce radiative losses. Existing coatings, however, tend to degrade rapidly at elevated temperatures. In this report, we report on the initial designs and fabrication of spectrally selectivemore » metamaterial-based absorbers for high-temperature, high-thermal flux environments important for solarized sCO 2 power cycles. Metamaterials are structured media whose optical properties are determined by sub-wavelength structural features instead of bulk material properties, providing unique solutions by decoupling the optical absorption spectrum from thermal stability requirements. The key enabling innovative concept proposed is the use of structured surfaces with spectral responses that can be tailored to optimize the absorption and retention of solar energy for a given temperature range. In this initial study through the Academic Alliance partnership with University of Texas at Austin, we use Tungsten for its stability in expected harsh environments, compatibility with microfabrication techniques, and required optical performance. Our goal is to tailor the optical properties for high (near unity) absorptivity across the majority of the solar spectrum and over a broad range of incidence angles, and at the same time achieve negligible absorptivity in the near infrared to optimize the energy absorbed and retained. To this goal, we apply the recently developed concept of plasmonic Brewster angle to suitably designed nanostructured Tungsten surfaces. We predict that this will improve the receiver thermal efficiencies by at least 10% over current solar receivers.« less

Numerical modelling and experimental analysis of acoustic emission

NASA Astrophysics Data System (ADS)

Gerasimov, S. I.; Sych, T. V.

2018-05-01

In the present paper, the authors report on the application of non-destructive acoustic waves technologies to determine the structural integrity of engineering components. In particular, a finite element (FE) system COSMOS/M is used to investigate propagation characteristics of ultrasonic waves in linear, plane and three-dimensional structures without and with geometric concentrators. In addition, the FE results obtained are compared to the analytical and experimental ones. The study illustrates the efficient use of the FE method to model guided wave propagation problems and demonstrates the FE method’s potential to solve problems when an analytical solution is not possible due to “complicated” geometry.

Grand canonical ensemble Monte Carlo simulation of the dCpG/proflavine crystal hydrate.

PubMed

Resat, H; Mezei, M

1996-09-01

The grand canonical ensemble Monte Carlo molecular simulation method is used to investigate hydration patterns in the crystal hydrate structure of the dCpG/proflavine intercalated complex. The objective of this study is to show by example that the recently advocated grand canonical ensemble simulation is a computationally efficient method for determining the positions of the hydrating water molecules in protein and nucleic acid structures. A detailed molecular simulation convergence analysis and an analogous comparison of the theoretical results with experiments clearly show that the grand ensemble simulations can be far more advantageous than the comparable canonical ensemble simulations.

The optimization of force inputs for active structural acoustic control using a neural network

NASA Technical Reports Server (NTRS)

Cabell, R. H.; Lester, H. C.; Silcox, R. J.

1992-01-01

This paper investigates the use of a neural network to determine which force actuators, of a multi-actuator array, are best activated in order to achieve structural-acoustic control. The concept is demonstrated using a cylinder/cavity model on which the control forces, produced by piezoelectric actuators, are applied with the objective of reducing the interior noise. A two-layer neural network is employed and the back propagation solution is compared with the results calculated by a conventional, least-squares optimization analysis. The ability of the neural network to accurately and efficiently control actuator activation for interior noise reduction is demonstrated.

Structure of deformed silicon and implications for low cost solar cells

NASA Technical Reports Server (NTRS)

Mardesich, N.; Leipold, M. H.; Turner, G. B.; Digges, T. G., Jr.

1978-01-01

The microstructure and minority carrier lifetime of silicon were investigated in uniaxially compressed silicon samples. The objective of the investigation was to determine if it is feasible to produce silicon solar cells from sheet formed by high temperature rolling. The initial structure of the silicon samples ranged from single crystal to fine-grained polycrystals. The samples had been deformed at strain rates of 0.1 to 8.5/sec and temperatures of 1270-1380 C with subsequent annealing at 1270-1380 C. The results suggest that high temperature rolling of silicon to produce sheet for cells of high efficiency is not practical.

Angiogenesis - a crucial step in breast cancer growth, progression and dissemination by Raman imaging

NASA Astrophysics Data System (ADS)

Kopeć, Monika; Abramczyk, Halina

2018-06-01

Combined micro-Raman imaging and AFM imaging are efficient methods for analyzing human tissue due to their high spatial and spectral resolution as well as sensitivity to subtle chemical, structural and topographical changes. The aim of this study was to determine biochemical composition and mechanical topography around blood vessels in the tumor mass of human breast tissue. Significant alterations of the chemical composition and structural architecture around the blood vessel were found compared to the normal breast tissue. A pronounced increase of collagen-fibroblast-glycocalyx network, as well as enhanced lactic acid, and glycogen activity in patients affected by breast cancer were reported.

Materials for high-temperature thermoelectric conversion

NASA Technical Reports Server (NTRS)

Feigelson, R. S.; Elwell, D.

1983-01-01

High boron materials of high efficiency for thermoelectric power generation and capable of prolonged operation at temperatures over 1200 C are discussed. Background theoretical studies indicated that the low carrier mobility of materials with beta boron and related structures is probably associated with the high density of traps. Experimental work was mainly concerned with silicon borides in view of promising data from European laboratories. A systematic study using structure determination and lattice constant measurements failed to confirm the existence of an SiBn phase. Only SiB6 and a solid solution of silicon in beta boron with a maximum solid solubility of 5.5-6 at % at 1650 C were found.

Quantitative Financial Analysis of Alternative Energy Efficiency Shareholder Incentive Mechanisms

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

Cappers, Peter; Goldman, Charles; Chait, Michele

2008-08-03

Rising energy prices and climate change are central issues in the debate about our nation's energy policy. Many are demanding increased energy efficiency as a way to help reduce greenhouse gas emissions and lower the total cost of electricity and energy services for consumers and businesses. Yet, as the National Action Plan on Energy Efficiency (NAPEE) pointed out, many utilities continue to shy away from seriously expanding their energy efficiency program offerings because they claim there is insufficient profit-motivation, or even a financial disincentive, when compared to supply-side investments. With the recent introduction of Duke Energy's Save-a-Watt incentive mechanism andmore » ongoing discussions about decoupling, regulators and policymakers are now faced with an expanded and diverse landscape of financial incentive mechanisms, Determining the 'right' way forward to promote deep and sustainable demand side resource programs is challenging. Due to the renaissance that energy efficiency is currently experiencing, many want to better understand the tradeoffs in stakeholder benefits between these alternative incentive structures before aggressively embarking on a path for which course corrections can be time-consuming and costly. Using a prototypical Southwest utility and a publicly available financial model, we show how various stakeholders (e.g. shareholders, ratepayers, etc.) are affected by these different types of shareholder incentive mechanisms under varying assumptions about program portfolios. This quantitative analysis compares the financial consequences associated with a wide range of alternative incentive structures. The results will help regulators and policymakers better understand the financial implications of DSR program incentive regulation.« less

Interface and thickness tuning for blade coated small-molecule organic light-emitting diodes with high power efficiency

NASA Astrophysics Data System (ADS)

Chang, Yu-Fan; Chiu, Yu-Chian; Chang, Hao-Wen; Wang, Yi-Siang; Shih, Yi-Lun; Wu, Chih-Hao; Liu, Yi-Lun; Lin, Yu-Sheng; Meng, Hsin-Fei; Chi, Yun; Huang, Heh-Lung; Tseng, Mei-Rurng; Lin, Hao-Wu; Zan, Hsiao-Wen; Horng, Sheng-Fu; Juang, Jenh-Yih

2013-09-01

We developed a general method based on fluorescence microscopy to characterize the interface dissolution in multi-layer organic light-emitting diodes (OLEDs) by blade coating. A sharp bi-layer edge was created before blade coating, with the bottom layer being insoluble and top layer soluble. After blade coating, fluorescence images showed that the edge of the top layer shifted when the layer dissolved completely, whereas the bottom layer's edge remained in place as a positioning mark. The dissolution depth was determined to be 15-20 nm when the emissive-layer host of 2,6-bis (3-(9H-carbazol-9-yl)phenyl) pyridine (26DCzPPy) was coated on the hole-transport layer of N,N'-bis(naphthalen-1-yl)-N,N'-bis(phenyl)-benzidine(NPB), which was consistent with a sudden drop in efficiency of orange OLEDs with layer thickness below 20 nm. Thus, the layer thickness of OLEDs was optimized to stay more than 20 nm for blade coating. For a two-color white OLED with the structure TCTA/26DCzPPy:PO-01-TB:FIrpic/TPBI, efficiency was 24 cd/A and 8.5 lm/W at 1000 cd/m2. For a three-color white OLED with Os(fptz)2(dhpm) added as the emitter, the efficiency was 12.3 cd/A and 3.7 lm/W at 1000 cd/m2. For a green device with the structure TCTA/26DCzPPy:Ir(mppy)3/TPBI, the efficiency was 41.9 cd/A and 23.4 lm/W at 1000 cd/m2.

The Efficiency of Methionine as a Radioprotectant of Bacillus anthracis for Cell Viability and Outgrowth Time after UVC and Gamma Irradiation

DTIC Science & Technology

2015-03-01

acids affect the response to radiation, e.g. peptide conformation, peptide folding, hydrophobicity, and electron transfer. Figure was produced using...biophysics. The mechanisms of repair for such high doses are still uncertain, but a combination of peptides within the bacterium’s robust structure... peptides , nucleosides, Mn2+ and orthophosphate suggests causation in cellular radioresistance. Mixtures of peptides were determined by chemical 24

Using Organizational Behavior To Increase the Efficiency of The Total Force Enterprise

DTIC Science & Technology

2013-06-01

database and through personal interviews , the reader will be shown the common struggles faced by units undergoing change without following the...active, ARC, or hybrid may all play a role. Through this database and personal interviews , we can determine how the unit change was dealt with, if...organizational structures, as well as strategy . If we overlay the speed of technological change and the power of social media, military organizations failing

Contributions to DoD Mission Success from High Performance Computing - March 1995

DTIC Science & Technology

1995-03-01

the flow . The physics to be considered may entail additional force fields, coupling to surface physics and microphysics, changes of phase, changes...in this program concerns the structural mechanics of bolted-on propeller blades. An important objective of the program was to determine the effects of...motion between the rotor blades and the airframe. The flow past each component is then computed using an efficient, implicit three-dimensional unsteady

Advanced Expeditionary Support Concept Vessel

DTIC Science & Technology

2006-07-28

This also means there is no notable reserve of buoyancy in the ship until the cross structure becomes immersed. This problem could be solved by...the crossdeck and the bridge located above there. Upon initial analysis of this arrangement, it was determined that several issues could be solved by...MW)) 36,000 (27) The final powering numbers seen above assume a series of efficiencies and margins to come to a final SHP number for engine

Structural efficiency studies of corrugated compression panels with curved caps and beaded webs

NASA Technical Reports Server (NTRS)

Davis, R. C.; Mills, C. T.; Prabhakaran, R.; Jackson, L. R.

1984-01-01

Curved cross-sectional elements are employed in structural concepts for minimum-mass compression panels. Corrugated panel concepts with curved caps and beaded webs are optimized by using a nonlinear mathematical programming procedure and a rigorous buckling analysis. These panel geometries are shown to have superior structural efficiencies compared with known concepts published in the literature. Fabrication of these efficient corrugation concepts became possible by advances made in the art of superplastically forming of metals. Results of the mass optimization studies of the concepts are presented as structural efficiency charts for axial compression.

Structural and kinetic analysis of the unnatural fusion protein 4-coumaroyl-CoA ligase::stilbene synthase

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

Wang, Yechun; Yi, Hankuil; Wang, Melissa

2012-10-24

To increase the biochemical efficiency of biosynthetic systems, metabolic engineers have explored different approaches for organizing enzymes, including the generation of unnatural fusion proteins. Previous work aimed at improving the biosynthesis of resveratrol, a stilbene associated a range of health-promoting activities, in yeast used an unnatural engineered fusion protein of Arabidopsis thaliana (thale cress) 4-coumaroyl-CoA ligase (At4CL1) and Vitis vinifera (grape) stilbene synthase (VvSTS) to increase resveratrol levels 15-fold relative to yeast expressing the individual enzymes. Here we present the crystallographic and biochemical analysis of the 4CL::STS fusion protein. Determination of the X-ray crystal structure of 4CL::STS provides the firstmore » molecular view of an artificial didomain adenylation/ketosynthase fusion protein. Comparison of the steady-state kinetic properties of At4CL1, VvSTS, and 4CL::STS demonstrates that the fusion protein improves catalytic efficiency of either reaction less than 3-fold. Structural and kinetic analysis suggests that colocalization of the two enzyme active sites within 70 {angstrom} of each other provides the basis for enhanced in vivo synthesis of resveratrol.« less

Sandwich Core Heat-Pipe Radiator for Power and Propulsion Systems

NASA Technical Reports Server (NTRS)

Gibson, Marc; Sanzi, James; Locci, Ivan

2013-01-01

Next-generation heat-pipe radiator technologies are being developed at the NASA Glenn Research Center to provide advancements in heat-rejection systems for space power and propulsion systems. All spacecraft power and propulsion systems require their waste heat to be rejected to space in order to function at their desired design conditions. The thermal efficiency of these heat-rejection systems, balanced with structural requirements, directly affect the total mass of the system. Terrestrially, this technology could be used for thermal control of structural systems. One potential use is radiant heating systems for residential and commercial applications. The thin cross section and efficient heat transportability could easily be applied to flooring and wall structures that could evenly heat large surface areas. Using this heat-pipe technology, the evaporator of the radiators could be heated using any household heat source (electric, gas, etc.), which would vaporize the internal working fluid and carry the heat to the condenser sections (walls and/or floors). The temperature could be easily controlled, providing a comfortable and affordable living environment. Investigating the appropriate materials and working fluids is needed to determine this application's potential success and usage.

Scaffold percolative efficiency: in vitro evaluation of the structural criterion for electrospun mats.

PubMed

Heidarkhan Tehrani, Ashkan; Zadhoush, Ali; Karbasi, Saeed; Sadeghi-Aliabadi, Hojjat

2010-11-01

Fibrous scaffolds of engineered structures can be chosen as promising porous environments when an approved criterion validates their applicability for a specific medical purpose. For such biomaterials, this paper sought to investigate various structural characteristics in order to determine whether they are appropriate descriptors. A number of poly(3-hydroxybutyrate) scaffolds were electrospun; each of which possessed a distinguished architecture when their material and processing conditions were altered. Subsequent culture of mouse fibroblast cells (L929) was carried out to evaluate the cells viability on each scaffold after their attachment for 24 h and proliferation for 48 and 72 h. The scaffolds' porosity, pores number, pores size and distribution were quantified and none could establish a relationship with the viability results. Virtual reconstruction of the mats introduced an authentic criterion, "Scaffold Percolative Efficiency" (SPE), with which the above descriptors were addressed collectively. It was hypothesized to be able to quantify the efficacy of fibrous scaffolds by considering the integration of porosity and interconnectivity of the pores. There was a correlation of 80% as a good agreement between the SPE values and the spectrophotometer absorbance of viable cells; a viability of more than 350% in comparison to that of the controls.

Mixing efficiency inside micro-droplets coalesced by two components in cross-structure

NASA Astrophysics Data System (ADS)

Ren, Yanlin; Liu, Zhaomiao; Pang, Yan

2017-11-01

The mixing of micro-droplets is used in analytical chemistry, medicine production and material synthesis owing to its advantages including the encapsulation and narrow time residence distribution. In this work, droplets are coalesced by two dispersed phase with different flow rates, generated in cross-structure and mixed in planar serpentine structure. The mixing efficiency of micro-droplets under control characters including the width of entrance and the flow rate of dispersed phases have been investigated by experiments and numerical simulations. The UDS (user-defined scalar) as dimensionless concentration of the solution is adopted in simulation, and is used to calculate the concentration and the mixing effect. By changing the flow rates and the entrances` width, the changing rules of the mixing characters have been obtained. The asymmetry distributions of components make rapid mixing process in half part of each droplet when travel through a straight channel. Increasing of the ratio of entrance width result into larger droplet and weaken the chaotic mixing effect. Meanwhile, the coalesced mechanism can be performed by ranging the ratio of flow rates, the ranges are also determined by the widths of entrances. The authors gratefully acknowledge the support of National Natural Science Foundation of China (Grant No. 11572013).

The NASA Aircraft Energy Efficiency program

NASA Technical Reports Server (NTRS)

Klineberg, J. M.

1979-01-01

A review is provided of the goals, objectives, and recent progress in each of six aircraft energy efficiency programs aimed at improved propulsive, aerodynamic and structural efficiency for future transport aircraft. Attention is given to engine component improvement, an energy efficient turbofan engine, advanced turboprops, revolutionary gains in aerodynamic efficiency for aircraft of the late 1990s, laminar flow control, and composite primary aircraft structures.

Sequences required for transcription termination at the intrinsic lambdatI terminator.

PubMed

Martínez-Trujillo, Miguel; Sánchez-Trujillo, Alejandra; Ceja, Víctor; Avila-Moreno, Federico; Bermúdez-Cruz, Rosa María; Court, Donald; Montañez, Cecilia

2010-02-01

The lambdatI terminator is located approximately 280 bp beyond the lambdaint gene, and it has a typical structure of an intrinsic terminator. To identify sequences required for lambdatI transcription termination a set of deletion mutants were generated, either from the 5' or the 3' end onto the lambdatI region. The termination efficiency was determined by measuring galactokinase (galK) levels by Northern blot assays and by in vitro transcription termination. The importance of the uridines and the stability of the stem structure in the termination were demonstrated. The nontranscribed DNA beyond the 3' end also affects termination. Additionally, sequences upstream have a small effect on transcription termination. The in vivo RNA termination sites at lambdatI were determined by S1 mapping and were located at 8 different positions. Processing of transcripts from the 3' end confirmed the importance of the hairpin stem in protection against exonuclease.

Determining average path length and average trapping time on generalized dual dendrimer

NASA Astrophysics Data System (ADS)

Li, Ling; Guan, Jihong

2015-03-01

Dendrimer has wide number of important applications in various fields. In some cases during transport or diffusion process, it transforms into its dual structure named Husimi cactus. In this paper, we study the structure properties and trapping problem on a family of generalized dual dendrimer with arbitrary coordination numbers. We first calculate exactly the average path length (APL) of the networks. The APL increases logarithmically with the network size, indicating that the networks exhibit a small-world effect. Then we determine the average trapping time (ATT) of the trapping process in two cases, i.e., the trap placed on a central node and the trap is uniformly distributed in all the nodes of the network. In both case, we obtain explicit solutions of ATT and show how they vary with the networks size. Besides, we also discuss the influence of the coordination number on trapping efficiency.

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

Klesmith, Justin R.; Bacik, John -Paul; Michalczyk, Ryszard

Synthetic metabolic pathways often suffer from low specific productivity, and new methods that quickly assess pathway functionality for many thousands of variants are urgently needed. Here we present an approach that enables the rapid and parallel determination of sequence effects on flux for complete gene-encoding sequences. We show that this method can be used to determine the effects of over 8000 single point mutants of a pyrolysis oil catabolic pathway implanted in Escherichia coli. Experimental sequence-function data sets predicted whether fitness-enhancing mutations to the enzyme levoglucosan kinase resulted from enhanced catalytic efficiency or enzyme stability. A structure of one designmore » incorporating 38 mutations elucidated the structural basis of high fitness mutations. One design incorporating 15 beneficial mutations supported a 15-fold improvement in growth rate and greater than 24-fold improvement in enzyme activity relative to the starting pathway. Lastly, this technique can be extended to improve a wide variety of designed pathways.« less

Recombination reduction on lead halide perovskite solar cells based on low temperature synthesized hierarchical TiO₂ nanorods.

PubMed

Jaramillo-Quintero, Oscar A; Solís de la Fuente, Mauricio; Sanchez, Rafael S; Recalde, Ileana B; Juarez-Perez, Emilio J; Rincón, Marina E; Mora-Seró, Iván

2016-03-28

Intensive research on the electron transport material (ETM) has been pursued to improve the efficiency of perovskite solar cells (PSCs) and decrease their cost. More importantly, the role of the ETM layer is not yet fully understood, and research on new device architectures is still needed. Here, we report the use of three-dimensional (3D) TiO2 with a hierarchical architecture based on rutile nanorods (NR) as photoanode material for PSCs. The proposed hierarchical nanorod (HNR) films were synthesized by a two-step low temperature (180 °C) hydrothermal method, and consist of TiO2 nanorod trunks with optimal lengths of 540 nm and TiO2 nanobranches with lengths of 45 nm. Different device configurations were fabricated with TiO2 structures (compact layer, NR and HNR) and CH3NH3PbI3, using different synthetic routes, as the active material. PSCs based on HNR-CH3NH3PbI3 achieved the highest power conversion efficiency compared to PSCs with other TiO2 structures. This result can be ascribed mainly to lower charge recombination as determined by impedance spectroscopy. Furthermore, we have observed that the CH3NH3PbI3 perovskite deposited by the two-step route shows higher efficiency, surface coverage and infiltration within the structure of 3D HNR than the one-step CH3NH3PbI(3-x)Cl(x) perovskite.

Crystal Structure of the Neutralizing Llama VHH D7 and Its Mode of HIV-1 gp120 Interaction

PubMed Central

Hinz, Andreas; Lutje Hulsik, David; Forsman, Anna; Koh, Willie Wee-Lee; Belrhali, Hassan; Gorlani, Andrea; de Haard, Hans; Weiss, Robin A.; Verrips, Theo; Weissenhorn, Winfried

2010-01-01

HIV-1 entry into host cells is mediated by the sequential binding of the envelope glycoprotein gp120 to CD4 and a chemokine receptor. Antibodies binding to epitopes overlapping the CD4-binding site on gp120 are potent inhibitors of HIV entry, such as the llama heavy chain antibody fragment VHH D7, which has cross-clade neutralizing properties and competes with CD4 and mAb b12 for high affinity binding to gp120. We report the crystal structure of the D7 VHH at 1.5 Å resolution, which reveals the molecular details of the complementarity determining regions (CDR) and substantial flexibility of CDR3 that could facilitate an induced fit interaction with gp120. Structural comparison of CDRs from other CD4 binding site antibodies suggests diverse modes of interaction. Mutational analysis identified CDR3 as a key component of gp120 interaction as determined by surface plasmon resonance. A decrease in affinity is directly coupled to the neutralization efficiency since mutations that decrease gp120 interaction increase the IC50 required for HIV-1 IIIB neutralization. Thus the structural study identifies the long CDR3 of D7 as the key determinant of interaction and HIV-1 neutralization. Furthermore, our data confirm that the structural plasticity of gp120 can accommodate multiple modes of antibody binding within the CD4 binding site. PMID:20463957

Critical research needs for identifying future changes in Gulf coral reef ecosystems.

PubMed

Feary, David A; Burt, John A; Bauman, Andrew G; Al Hazeem, Shaker; Abdel-Moati, Mohamed A; Al-Khalifa, Khalifa A; Anderson, Donald M; Amos, Carl; Baker, Andrew; Bartholomew, Aaron; Bento, Rita; Cavalcante, Geórgenes H; Chen, Chaolun Allen; Coles, Steve L; Dab, Koosha; Fowler, Ashley M; George, David; Grandcourt, Edwin; Hill, Ross; John, David M; Jones, David A; Keshavmurthy, Shashank; Mahmoud, Huda; Moradi Och Tapeh, Mahdi; Mostafavi, Pargol Ghavam; Naser, Humood; Pichon, Michel; Purkis, Sam; Riegl, Bernhard; Samimi-Namin, Kaveh; Sheppard, Charles; Vajed Samiei, Jahangir; Voolstra, Christian R; Wiedenmann, Joerg

2013-07-30

Expert opinion was assessed to identify current knowledge gaps in determining future changes in Arabian/Persian Gulf (thereafter 'Gulf') coral reefs. Thirty-one participants submitted 71 research questions that were peer-assessed in terms of scientific importance (i.e., filled a knowledge gap and was a research priority) and efficiency in resource use (i.e., was highly feasible and ecologically broad). Ten research questions, in six major research areas, were highly important for both understanding Gulf coral reef ecosystems and also an efficient use of limited research resources. These questions mirrored global evaluations of the importance of understanding and evaluating biodiversity, determining the potential impacts of climate change, the role of anthropogenic impacts in structuring coral reef communities, and economically evaluating coral reef communities. These questions provide guidance for future research on coral reef ecosystems within the Gulf, and enhance the potential for assessment and management of future changes in this globally significant region. Copyright © 2013 Elsevier Ltd. All rights reserved.

Study of ground state optical transfer for ultracold alkali dimers

NASA Astrophysics Data System (ADS)

Bouloufa-Maafa, Nadia; Londono, Beatriz; Borsalino, Dimitri; Vexiau, Romain; Mahecha, Jorge; Dulieu, Olivier; Luc-Koenig, Eliane

2013-05-01

Control of molecular states by laser pulses offer promising potential applications. The manipulation of molecules by external fields requires precise knowledge of the molecular structure. Our motivation is to perform a detailed analysis of the spectroscopic properties of alkali dimers, with the aim to determine efficient optical paths to form molecules in the absolute ground state and to determine the optimal parameters of the optical lattices where those molecules are manipulated to avoid losses by collisions. To this end, we use state of the art molecular potentials, R-dependent spin-orbit coupling and transition dipole moment to perform our calculations. R-dependent SO coupling are of crucial importance because the transitions occur at internuclear distances where they are affected by this R-dependence. Efficient schemes to transfer RbCs, KRb and KCs to the absolute ground state as well as the optimal parameters of the optical lattices will be presented. This work was supported in part by ``Triangle de la Physique'' under contract 2008-007T-QCCM (Quantum Control of Cold Molecules).

Critical research needs for identifying future changes in Gulf coral reef ecosystems

PubMed Central

Feary, David A.; Burt, John A.; Bauman, Andrew G.; Al Hazeem, Shaker; Abdel-Moati, Mohamed A.; Al-Khalifa, Khalifa A.; Anderson, Donald M.; Amos, Carl; Baker, Andrew; Bartholomew, Aaron; Bento, Rita; Cavalcante, Geórgenes H.; Chen, Chaolun Allen; Coles, Steve L.; Dab, Koosha; Fowler, Ashley M.; George, David; Grandcourt, Edwin; Hill, Ross; John, David M.; Jones, David A.; Keshavmurthy, Shashank; Mahmoud, Huda; Moradi Och Tapeh, Mahdi; Mostafavi, Pargol Ghavam; Naser, Humood; Pichon, Michel; Purkis, Sam; Riegl, Bernhard; Samimi-Namin, Kaveh; Sheppard, Charles; Vajed Samiei, Jahangir; Voolstra, Christian R.; Wiedenmann, Joerg

2014-01-01

Expert opinion was assessed to identify current knowledge gaps in determining future changes in Arabian/ Persian Gulf (thereafter ‘Gulf’) coral reefs. Thirty-one participants submitted 71 research questions that were peer-assessed in terms of scientific importance (i.e., filled a knowledge gap and was a research priority) and efficiency in resource use (i.e., was highly feasible and ecologically broad). Ten research questions, in six major research areas, were highly important for both understanding Gulf coral reef ecosystems and also an efficient use of limited research resources. These questions mirrored global evaluations of the importance of understanding and evaluating biodiversity, determining the potential impacts of climate change, the role of anthropogenic impacts in structuring coral reef communities, and economically evaluating coral reef communities. These questions provide guidance for future research on coral reef ecosystems within the Gulf, and enhance the potential for assessment and management of future changes in this globally significant region. PMID:23643407

Three dimensional unstructured multigrid for the Euler equations

NASA Technical Reports Server (NTRS)

Mavriplis, D. J.

1991-01-01

The three dimensional Euler equations are solved on unstructured tetrahedral meshes using a multigrid strategy. The driving algorithm consists of an explicit vertex-based finite element scheme, which employs an edge-based data structure to assemble the residuals. The multigrid approach employs a sequence of independently generated coarse and fine meshes to accelerate the convergence to steady-state of the fine grid solution. Variables, residuals and corrections are passed back and forth between the various grids of the sequence using linear interpolation. The addresses and weights for interpolation are determined in a preprocessing stage using linear interpolation. The addresses and weights for interpolation are determined in a preprocessing stage using an efficient graph traversal algorithm. The preprocessing operation is shown to require a negligible fraction of the CPU time required by the overall solution procedure, while gains in overall solution efficiencies greater than an order of magnitude are demonstrated on meshes containing up to 350,000 vertices. Solutions using globally regenerated fine meshes as well as adaptively refined meshes are given.

Fabrication and Characterization of Sansevieria trifasciata, Pandanus amaryllifolius and Cassia angustifolia as Photosensitizer for Dye Sensitized Solar Cells

NASA Astrophysics Data System (ADS)

Cari; Supriyanto, Agus; Mahfudli Fadli, Ulfa; Bayu Prasada, Ashari

2016-04-01

Dye sensitized Solar Cells (DSSC) is one of the electric cells photochemical consisting of photoelectrode, dye, counter electrode, and electrolyte. The aims of the research to determine of the optical and electrical characteristic of the extract Sansevieria trifasciata, Pandanus amaryllifolius, and Cassia angustifolia. The study is also aimed to determine the effect of natural dyes extract to increase the efficiency of solar cells based DSSC. Sandwich structures formed in the sample consisted of working electrode pair Titanium dioxide (TiO2) and the counter electrode platinum (Pt). Dye extraction process is performed by stirring for 1 hour and then allowed to stand for 24 hours. Absorbance test is measure by using UV-Vis spectrophotometer Lambda 25, conductivity test by using a two-point probes Elkahfi 100, and characterization of current and voltage (I-V) by using a Keithley 2602A. The results showed that the greatest efficiency of 0.160% at Dye Pandanus amaryllifolius.

CoAIMs: A Cost-Effective Panel of Ancestry Informative Markers for Determining Continental Origins

PubMed Central

Londin, Eric R.; Keller, Margaret A.; Maista, Cathleen; Smith, Gretchen; Mamounas, Laura A.; Zhang, Ran; Madore, Steven J.; Gwinn, Katrina; Corriveau, Roderick A.

2010-01-01

Background Genetic ancestry is known to impact outcomes of genotype-phenotype studies that are designed to identify risk for common diseases in human populations. Failure to control for population stratification due to genetic ancestry can significantly confound results of disease association studies. Moreover, ancestry is a critical factor in assessing lifetime risk of disease, and can play an important role in optimizing treatment. As modern medicine moves towards using personal genetic information for clinical applications, it is important to determine genetic ancestry in an accurate, cost-effective and efficient manner. Self-identified race is a common method used to track and control for population stratification; however, social constructs of race are not necessarily informative for genetic applications. The use of ancestry informative markers (AIMs) is a more accurate method for determining genetic ancestry for the purposes of population stratification. Methodology/Principal Findings Here we introduce a novel panel of 36 microsatellite (MSAT) AIMs that determines continental admixture proportions. This panel, which we have named Continental Ancestry Informative Markers or CoAIMs, consists of MSAT AIMs that were chosen based upon their measure of genetic variance (Fst), allele frequencies and their suitability for efficient genotyping. Genotype analysis using CoAIMs along with a Bayesian clustering method (STRUCTURE) is able to discern continental origins including Europe/Middle East (Caucasians), East Asia, Africa, Native America, and Oceania. In addition to determining continental ancestry for individuals without significant admixture, we applied CoAIMs to ascertain admixture proportions of individuals of self declared race. Conclusion/Significance CoAIMs can be used to efficiently and effectively determine continental admixture proportions in a sample set. The CoAIMs panel is a valuable resource for genetic researchers performing case-control genetic association studies, as it can control for the confounding effects of population stratification. The MSAT-based approach used here has potential for broad applicability as a cost effective tool toward determining admixture proportions. PMID:20976178

Optimisation of GaN LEDs and the reduction of efficiency droop using active machine learning

DOE PAGES

Rouet-Leduc, Bertrand; Barros, Kipton Marcos; Lookman, Turab; ...

2016-04-26

A fundamental challenge in the design of LEDs is to maximise electro-luminescence efficiency at high current densities. We simulate GaN-based LED structures that delay the onset of efficiency droop by spreading carrier concentrations evenly across the active region. Statistical analysis and machine learning effectively guide the selection of the next LED structure to be examined based upon its expected efficiency as well as model uncertainty. This active learning strategy rapidly constructs a model that predicts Poisson-Schrödinger simulations of devices, and that simultaneously produces structures with higher simulated efficiencies.

[Characteristics of microbial community and operation efficiency in biofilter process for drinking water purification].

PubMed

Xiang, Hong; Lü, Xi-Wu; Yang, Fei; Yin, Li-Hong; Zhu, Guang-Can

2011-04-01

In order to explore characteristics of microbial community and operation efficiency in biofilter (biologically-enhanced active filter and biological activated carbon filter) process for drinking water purification, Biolog and polymerase chain reaction-single strand conformation polymorphism (PCR-SSCP) techniques were applied to analyze the metabolic function and structure of microbial community developing in biofilters. Water quality parameters, such as NH; -N, NO; -N, permanganate index, UV254 and BDOC etc, were determined in inflow and outflow of biofilters for investigation of operation efficiency of the biofilters. The results show that metabolic capacity of microbial community of the raw water is reduced after the biofilters, which reflect that metabolically active microbial communities in the raw water can be intercepted by biofilters. After 6 months operation of biofilters, the metabolic profiles of microbial communities are similar between two kinds of biologically-enhanced active filters, and utilization of carbon sources of microbial communities in the two filters are 73.4% and 75.5%, respectively. The metabolic profiles of microbial communities in two biological activated carbon filters showed significant difference. The carbon source utilization rate of microbial community in granule-activated carbon filter is 79.6%, which is obviously higher than 53.8% of the rate in the columnar activated carbon filter (p < 0.01). The analysis results of PCR-SSCP indicate that microbial communities in each biofilter are variety, but the structure of dominant microorganisms is similar among different biofilters. The results also show that the packing materials had little effect on the structure and metabolic function of microbial community in biologically-enhanced active filters, and the difference between two biofilters for the water purification efficiency was not significant (p > 0.05). However, in biological activated carbon filters, granule-activated carbon is conducive to microbial growth and reproduction, and the microbial communities in the biofilter present high metabolic activities, and the removal efficiency for NH4(+)-N, permanganate index and BDOC is better than the columnar activated carbon filter(p < 0.05). The results also suggest that operation efficiency of biofilter is related to the metabolic capacity of microbial community in biofilter.

A novel theoretical probe of the SrTiO3 surface under water-splitting conditions

NASA Astrophysics Data System (ADS)

Letchworth-Weaver, Kendra; Gunceler, Deniz; Arias, Tomás; Plaza, Manuel; Huang, Xin; Brock, Joel; Rodriguez-López, Joaquin; Abruña, Hector

2014-03-01

Understanding the reaction mechanisms required to generate hydrogen fuel by photoelectrolysis of water is essential to energy conversion research. These reaction pathways are strongly influenced by the geometry and electronic structure of the electrode surface under water-splitting conditions. Electrochemical microscopy has demonstrated that biasing a SrTiO3 (001) surface can lead to an increase in water-splitting activity. In operando X-ray reflectivity measurements at the Cornell High Energy Synchrotron Source (CHESS) correlate this increase in activity to a significant reorganization in the surface structure but are unable to determine the exact nature of this change. Joint Density-Functional Theory (JDFT), a rigorous yet computationally efficient alternative to molecular dynamics, provides a quantum-mechanical description of an electrode surface in contact with an aqueous environment, and a microscopically detailed description of the interfacial liquid structure. Our JDFT calculations determine the structure of the activated SrTiO3 surface and explore why it is correlated with higher activity for water splitting. With no empirical parameters whatsoever, we predict the X-ray crystal truncation rods for SrTiO3, finding excellent agreement with experiment. Funded by the Energy Materials Center at Cornell (EMC2).

Vegetation structure of plantain-based agrosystems determines numerical dominance in community of ground-dwelling ants

PubMed Central

Dassou, Anicet Gbéblonoudo; Tixier, Philippe; Dépigny, Sylvain

2017-01-01

In tropics, ants can represent an important part of animal biomass and are known to be involved in ecosystem services, such as pest regulation. Understanding the mechanisms underlying the structuring of local ant communities is therefore important in agroecology. In the humid tropics of Africa, plantains are cropped in association with many other annual and perennial crops. Such agrosystems differ greatly in vegetation diversity and structure and are well-suited for studying how habitat-related factors affect the ant community. We analysed abundance data for the six numerically dominant ant taxa in 500 subplots located in 20 diversified, plantain-based fields. We found that the density of crops with foliage at intermediate and high canopy strata determined the numerical dominance of species. We found no relationship between the numerical dominance of each ant taxon with the crop diversity. Our results indicate that the manipulation of the densities of crops with leaves in the intermediate and high strata may help maintain the coexistence of ant species by providing different habitat patches. Further research in such agrosystems should be performed to assess if the effect of vegetation structure on ant abundance could result in efficient pest regulation. PMID:29152414

Vegetation structure of plantain-based agrosystems determines numerical dominance in community of ground-dwelling ants.

PubMed

Dassou, Anicet Gbéblonoudo; Tixier, Philippe; Dépigny, Sylvain; Carval, Dominique

2017-01-01

In tropics, ants can represent an important part of animal biomass and are known to be involved in ecosystem services, such as pest regulation. Understanding the mechanisms underlying the structuring of local ant communities is therefore important in agroecology. In the humid tropics of Africa, plantains are cropped in association with many other annual and perennial crops. Such agrosystems differ greatly in vegetation diversity and structure and are well-suited for studying how habitat-related factors affect the ant community. We analysed abundance data for the six numerically dominant ant taxa in 500 subplots located in 20 diversified, plantain-based fields. We found that the density of crops with foliage at intermediate and high canopy strata determined the numerical dominance of species. We found no relationship between the numerical dominance of each ant taxon with the crop diversity. Our results indicate that the manipulation of the densities of crops with leaves in the intermediate and high strata may help maintain the coexistence of ant species by providing different habitat patches. Further research in such agrosystems should be performed to assess if the effect of vegetation structure on ant abundance could result in efficient pest regulation.

Radiation and scattering by thin-wire structures in the complex frequency domain. [electromagnetic theory for thin-wire antennas

NASA Technical Reports Server (NTRS)

Richmond, J. H.

1974-01-01

Piecewise-sinusoidal expansion functions and Galerkin's method are employed to formulate a solution for an arbitrary thin-wire configuration in a homogeneous conducting medium. The analysis is performed in the real or complex frequency domain. In antenna problems, the solution determines the current distribution, impedance, radiation efficiency, gain and far-field patterns. In scattering problems, the solution determines the absorption cross section, scattering cross section and the polarization scattering matrix. The electromagnetic theory is presented for thin wires and the forward-scattering theorem is developed for an arbitrary target in a homogeneous conducting medium.

Methods of increasing efficiency and maintainability of pipeline systems

NASA Astrophysics Data System (ADS)

Ivanov, V. A.; Sokolov, S. M.; Ogudova, E. V.

2018-05-01

This study is dedicated to the issue of pipeline transportation system maintenance. The article identifies two classes of technical-and-economic indices, which are used to select an optimal pipeline transportation system structure. Further, the article determines various system maintenance strategies and strategy selection criteria. Meanwhile, the maintenance strategies turn out to be not sufficiently effective due to non-optimal values of maintenance intervals. This problem could be solved by running the adaptive maintenance system, which includes a pipeline transportation system reliability improvement algorithm, especially an equipment degradation computer model. In conclusion, three model building approaches for determining optimal technical systems verification inspections duration were considered.

INSPIRE Final Presentation

NASA Technical Reports Server (NTRS)

Haro, Helida C.; Le, Brandon; Toller, Elizabeth; Chang, Eric; Honda, Allaina; Anglin, Bryce; Bacchus, Jessica; Lopez, Alejandro; Sodergren, Stephanie

2010-01-01

The objective of this research effort is to determine the most appropriate, cost efficient, and effective method to utilize for finding moments of inertia for the Uninhabited Aerial Vehicle (UAV) Dryden Remotely Operated Integrated Drone (DROID). A moment is a measure of the body's tendency to turn about its center of gravity (CG) and inertia is the resistance of a body to changes in its momentum. Therefore, the moment of inertia (MOI) is a body's resistance to change in rotation about its CG. The inertial characteristics of an UAV have direct consequences on aerodynamics, propulsion, structures, and control. Therefore, it is imperative to determine the precise inertial characteristics of the DROID.

The JCSG high-throughput structural biology pipeline.

PubMed

Elsliger, Marc André; Deacon, Ashley M; Godzik, Adam; Lesley, Scott A; Wooley, John; Wüthrich, Kurt; Wilson, Ian A

2010-10-01

The Joint Center for Structural Genomics high-throughput structural biology pipeline has delivered more than 1000 structures to the community over the past ten years. The JCSG has made a significant contribution to the overall goal of the NIH Protein Structure Initiative (PSI) of expanding structural coverage of the protein universe, as well as making substantial inroads into structural coverage of an entire organism. Targets are processed through an extensive combination of bioinformatics and biophysical analyses to efficiently characterize and optimize each target prior to selection for structure determination. The pipeline uses parallel processing methods at almost every step in the process and can adapt to a wide range of protein targets from bacterial to human. The construction, expansion and optimization of the JCSG gene-to-structure pipeline over the years have resulted in many technological and methodological advances and developments. The vast number of targets and the enormous amounts of associated data processed through the multiple stages of the experimental pipeline required the development of variety of valuable resources that, wherever feasible, have been converted to free-access web-based tools and applications.

A review of fuzzy cognitive maps in medicine: Taxonomy, methods, and applications.

PubMed

Amirkhani, Abdollah; Papageorgiou, Elpiniki I; Mohseni, Akram; Mosavi, Mohammad R

2017-04-01

A high percentage of medical errors, committed because of physician's lack of experience, huge volume of data to be analyzed, and inaccessibility to medical records of previous patients, can be reduced using computer-aided techniques. Therefore, designing more efficient medical decision-support systems (MDSSs) to assist physicians in decision-making is crucially important. Through combining the properties of fuzzy logic and neural networks, fuzzy cognitive maps (FCMs) are among the latest, most efficient, and strongest artificial intelligence techniques for modeling complex systems. This review study is conducted to identify different FCM structures used in MDSS designs. The best structure for each medical application can be introduced by studying the properties of FCM structures. This paper surveys the most important decision- making methods and applications of FCMs in the medical field in recent years. To investigate the efficiency and capability of different FCM models in designing MDSSs, medical applications are categorized into four key areas: decision-making, diagnosis, prediction, and classification. Also, various diagnosis and decision support problems addressed by FCMs in recent years are reviewed with the goal of introducing different types of FCMs and determining their contribution to the improvements made in the fields of medical diagnosis and treatment. In this survey, a general trend for future studies in this field is provided by analyzing various FCM structures used for medical purposes, and the results from each category. Due to the unique specifications of FCMs in integrating human knowledge and experience with computer-aided techniques, they are among practical instruments for MDSS design. In the not too distant future, they will have a significant role in medical sciences. Copyright © 2017 Elsevier B.V. All rights reserved.

Phosphate forms an unusual tripodal complex with the Fe–Mn center of sweet potato purple acid phosphatase

PubMed Central

Schenk, Gerhard; Gahan, Lawrence R.; Carrington, Lyle E.; Mitić, Nataša; Valizadeh, Mohsen; Hamilton, Susan E.; de Jersey, John; Guddat, Luke W.

2005-01-01

Purple acid phosphatases (PAPs) are a family of binuclear metalloenzymes that catalyze the hydrolysis of phosphoric acid esters and anhydrides. A PAP in sweet potato has a unique, strongly antiferromagnetically coupled Fe(III)–Mn(II) center and is distinguished from other PAPs by its increased catalytic efficiency for a range of activated and unactivated phosphate esters, its strict requirement for Mn(II), and the presence of a μ-oxo bridge at pH 4.90. This enzyme displays maximum catalytic efficiency (kcat/Km) at pH 4.5, whereas its catalytic rate constant (kcat) is maximal at near-neutral pH, and, in contrast to other PAPs, its catalytic parameters are not dependent on the pKa of the leaving group. The crystal structure of the phosphate-bound Fe(III)–Mn(II) PAP has been determined to 2.5-Å resolution (final Rfree value of 0.256). Structural comparisons of the active site of sweet potato, red kidney bean, and mammalian PAPs show several amino acid substitutions in the sweet potato enzyme that can account for its increased catalytic efficiency. The phosphate molecule binds in an unusual tripodal mode to the two metal ions, with two of the phosphate oxygen atoms binding to Fe(III) and Mn(II), a third oxygen atom bridging the two metal ions, and the fourth oxygen pointing toward the substrate binding pocket. This binding mode is unique among the known structures in this family but is reminiscent of phosphate binding to urease and of sulfate binding to λ protein phosphatase. The structure and kinetics support the hypothesis that the bridging oxygen atom initiates hydrolysis. PMID:15625111

Documentation for assessment of modal pushover-based scaling procedure for nonlinear response history analysis of "ordinary standard" bridges

USGS Publications Warehouse

Kalkan, Erol; Kwong, Neal S.

2010-01-01

The earthquake engineering profession is increasingly utilizing nonlinear response history analyses (RHA) to evaluate seismic performance of existing structures and proposed designs of new structures. One of the main ingredients of nonlinear RHA is a set of ground-motion records representing the expected hazard environment for the structure. When recorded motions do not exist (as is the case for the central United States), or when high-intensity records are needed (as is the case for San Francisco and Los Angeles), ground motions from other tectonically similar regions need to be selected and scaled. The modal-pushover-based scaling (MPS) procedure recently was developed to determine scale factors for a small number of records, such that the scaled records provide accurate and efficient estimates of 'true' median structural responses. The adjective 'accurate' refers to the discrepancy between the benchmark responses and those computed from the MPS procedure. The adjective 'efficient' refers to the record-to-record variability of responses. Herein, the accuracy and efficiency of the MPS procedure are evaluated by applying it to four types of existing 'ordinary standard' bridges typical of reinforced-concrete bridge construction in California. These bridges are the single-bent overpass, multi span bridge, curved-bridge, and skew-bridge. As compared to benchmark analyses of unscaled records using a larger catalog of ground motions, it is demonstrated that the MPS procedure provided an accurate estimate of the engineering demand parameters (EDPs) accompanied by significantly reduced record-to-record variability of the responses. Thus, the MPS procedure is a useful tool for scaling ground motions as input to nonlinear RHAs of 'ordinary standard' bridges.

Mechanism of Error-Free DNA Replication Past Lucidin-Derived DNA Damage by Human DNA Polymerase κ.

PubMed

Yockey, Oliver P; Jha, Vikash; Ghodke, Pratibha P; Xu, Tianzuo; Xu, Wenyan; Ling, Hong; Pradeepkumar, P I; Zhao, Linlin

2017-11-20

DNA damage impinges on genetic information flow and has significant implications in human disease and aging. Lucidin-3-O-primeveroside (LuP) is an anthraquinone derivative present in madder root, which has been used as a coloring agent and food additive. LuP can be metabolically converted to genotoxic compound lucidin, which subsequently forms lucidin-specific N 2 -2'-deoxyguanosine (N 2 -dG) and N 6 -2'-deoxyadenosine (N 6 -dA) DNA adducts. Lucidin is mutagenic and carcinogenic in rodents but has low carcinogenic risks in humans. To understand the molecular mechanism of low carcinogenicity of lucidin in humans, we performed DNA replication assays using site-specifically modified oligodeoxynucleotides containing a structural analogue (LdG) of lucidin-N 2 -dG DNA adduct and determined the crystal structures of DNA polymerase (pol) κ in complex with LdG-bearing DNA and an incoming nucleotide. We examined four human pols (pol η, pol ι, pol κ, and Rev1) in their efficiency and accuracy during DNA replication with LdG; these pols are key players in translesion DNA synthesis. Our results demonstrate that pol κ efficiently and accurately replicates past the LdG adduct, whereas DNA replication by pol η, pol ι is compromised to different extents. Rev1 retains its ability to incorporate dCTP opposite the lesion albeit with decreased efficiency. Two ternary crystal structures of pol κ illustrate that the LdG adduct is accommodated by pol κ at the enzyme active site during insertion and postlesion-extension steps. The unique open active site of pol κ allows the adducted DNA to adopt a standard B-form for accurate DNA replication. Collectively, these biochemical and structural data provide mechanistic insights into the low carcinogenic risk of lucidin in humans.

MAIN software for density averaging, model building, structure refinement and validation

PubMed Central

Turk, Dušan

2013-01-01

MAIN is software that has been designed to interactively perform the complex tasks of macromolecular crystal structure determination and validation. Using MAIN, it is possible to perform density modification, manual and semi-automated or automated model building and rebuilding, real- and reciprocal-space structure optimization and refinement, map calculations and various types of molecular structure validation. The prompt availability of various analytical tools and the immediate visualization of molecular and map objects allow a user to efficiently progress towards the completed refined structure. The extraordinary depth perception of molecular objects in three dimensions that is provided by MAIN is achieved by the clarity and contrast of colours and the smooth rotation of the displayed objects. MAIN allows simultaneous work on several molecular models and various crystal forms. The strength of MAIN lies in its manipulation of averaged density maps and molecular models when noncrystallographic symmetry (NCS) is present. Using MAIN, it is possible to optimize NCS parameters and envelopes and to refine the structure in single or multiple crystal forms. PMID:23897458

In-situ and real-time growth observation of high-quality protein crystals under quasi-microgravity on earth.

PubMed

Nakamura, Akira; Ohtsuka, Jun; Kashiwagi, Tatsuki; Numoto, Nobutaka; Hirota, Noriyuki; Ode, Takahiro; Okada, Hidehiko; Nagata, Koji; Kiyohara, Motosuke; Suzuki, Ei-Ichiro; Kita, Akiko; Wada, Hitoshi; Tanokura, Masaru

2016-02-26

Precise protein structure determination provides significant information on life science research, although high-quality crystals are not easily obtained. We developed a system for producing high-quality protein crystals with high throughput. Using this system, gravity-controlled crystallization are made possible by a magnetic microgravity environment. In addition, in-situ and real-time observation and time-lapse imaging of crystal growth are feasible for over 200 solution samples independently. In this paper, we also report results of crystallization experiments for two protein samples. Crystals grown in the system exhibited magnetic orientation and showed higher and more homogeneous quality compared with the control crystals. The structural analysis reveals that making use of the magnetic microgravity during the crystallization process helps us to build a well-refined protein structure model, which has no significant structural differences with a control structure. Therefore, the system contributes to improvement in efficiency of structural analysis for "difficult" proteins, such as membrane proteins and supermolecular complexes.

Structure-activity relationship of the ionic cocrystal: 5-amino-2-naphthalene sulfonate·ammonium ions for pharmaceutical applications

NASA Astrophysics Data System (ADS)

Sangeetha, M.; Mathammal, R.

2018-02-01

The ionic cocrystals of 5-amino-2-naphthalene sulfonate · ammonium ions (ANSA-ṡNH4+) were grown under slow evaporation method and examined in detail for pharmaceutical applications. The crystal structure and intermolecular interactions were studied from the single X-ray diffraction analysis and the Hirshfeld surfaces. The 2D fingerprint plots displayed the inter-contacts possible in the ionic crystal. Computational DFT method was established to determine the structural, physical and chemical properties. The molecular geometries obtained from the X-ray studies were compared with the optimized geometrical parameters calculated using DFT/6-31 + G(d,p) method. The band gap energy calculated from the UV-Visible spectral analysis and the HOMO-LUMO energy gap are compared. The theoretical UV-Visible calculations helped in determining the type of electronic transition taking place in the title molecule. The maximum absorption bands and transitions involved in the molecule represented the drug reaction possible. Non-linear optical properties were characterized from SHG efficiency measurements experimentally and the NLO parameters are also calculated from the optimized structure. The reactive sites within the molecule are detailed from the MEP surface maps. The molecular docking studies evident the structure-activity of the ionic cocrystal for anti-cancer drug property.

Applications of AMPS-1D for solar cell simulation

NASA Astrophysics Data System (ADS)

Zhu, Hong; Kalkan, Ali Kaan; Hou, Jingya; Fonash, Stephen J.

1999-03-01

The AMPS-1D PC computer program is now used by over 70 groups world-wide for detector and solar cell analysis. It has proved to be a very powerful tool in understanding device operation and physics for single crystal, poly-crystalline and amorphous structures. For example, AMPS-1D has been successful in explaining the "red kink" [1] and the "transient effect" in CdS/CIGS poly-crystalline solar cells. It has been used to show that thin film poly-Si structures, with reasonable light trapping, are capable of competitive solar cell conversion efficiencies. In the case of a-Si:H structures, it has been used, for example, to settle the discrepancies in bandgap measurement, to predict the effective QE>1 phenomenon later seen in these materials [2], to determine the relative roles of interface and bulk properties, and to point the direction toward 16% triple junction structures. In general AMPS-1D is used for cell and detector design, material parameter sensitivity studies, and parameter extraction. Recently we have shown that it can be used to determine optimum structure and light and voltage biasing conditions in the material parameter extraction function. Information on AMPS can be found at www.psu.edu/dept/AMPS/amps_web/AMPS.html and at other web sites set up by user groups.

Tutorial for Collecting and Processing Images of Composite Structures to Determine the Fiber Volume Fraction

NASA Technical Reports Server (NTRS)

Conklin, Lindsey

2017-01-01

Fiber-reinforced composite structures have become more common in aerospace components due to their light weight and structural efficiency. In general, the strength and stiffness of a composite structure are directly related to the fiber volume fraction, which is defined as the fraction of fiber volume to total volume of the composite. The most common method to measure the fiber volume fraction is acid digestion, which is a useful method when the total weight of the composite, the fiber weight, and the total weight can easily be obtained. However, acid digestion is a destructive test, so the material will no longer be available for additional characterization. Acid digestion can also be difficult to machine out specific components of a composite structure with complex geometries. These disadvantages of acid digestion led the author to develop a method to calculate the fiber volume fraction. The developed method uses optical microscopy to calculate the fiber area fraction based on images of the cross section of the composite. The fiber area fraction and fiber volume fraction are understood to be the same, based on the assumption that the shape and size of the fibers are consistent in the depth of the composite. This tutorial explains the developed method for optically determining fiber area fraction performed at NASA Langley Research Center.

Indirect calculation of monoclonal antibodies in nanoparticles using the radiolabeling process with technetium 99 metastable as primary factor: Alternative methodology for the entrapment efficiency.

PubMed

Helal-Neto, Edward; Cabezas, Santiago Sánchez; Sancenón, Félix; Martínez-Máñez, Ramón; Santos-Oliveira, Ralph

2018-05-10

The use of monoclonal antibodies (Mab) in the current medicine is increasing. Antibody-drug conjugates (ADCs) represents an increasingly and important modality for treating several types of cancer. In this area, the use of Mab associated with nanoparticles is a valuable strategy. However, the methodology used to calculate the Mab entrapment, efficiency and content is extremely expensive. In this study we developed and tested a novel very simple one-step methodology to calculate monoclonal antibody entrapment in mesoporous silica (with magnetic core) nanoparticles using the radiolabeling process as primary methodology. The magnetic core mesoporous silica were successfully developed and characterised. The PXRD analysis at high angles confirmed the presence of magnetic cores in the structures and transmission electron microscopy allowed to determine structures size (58.9 ± 8.1 nm). From the isotherm curve, a specific surface area of 872 m 2 /g was estimated along with a pore volume of 0.85 cm 3 /g and an average pore diameter of 3.15 nm. The radiolabeling process to proceed the indirect determination were well-done. Trastuzumab were successfully labeled (>97%) with Tc-99m generating a clear suspension. Besides, almost all the Tc-99m used (labeling the trastuzumab) remained trapped in the surface of the mesoporous silica for a period as long as 8 h. The indirect methodology demonstrated a high entrapment in magnetic core mesoporous silica surface of Tc-99m-traztuzumab. The results confirmed the potential use from the indirect entrapment efficiency methodology using the radiolabeling process, as a one-step, easy and cheap methodology. Copyright © 2018 Elsevier B.V. All rights reserved.

Structural and functional correlates for language efficiency in auditory word processing.

PubMed

Jung, JeYoung; Kim, Sunmi; Cho, Hyesuk; Nam, Kichun

2017-01-01

This study aims to provide convergent understanding of the neural basis of auditory word processing efficiency using a multimodal imaging. We investigated the structural and functional correlates of word processing efficiency in healthy individuals. We acquired two structural imaging (T1-weighted imaging and diffusion tensor imaging) and functional magnetic resonance imaging (fMRI) during auditory word processing (phonological and semantic tasks). Our results showed that better phonological performance was predicted by the greater thalamus activity. In contrary, better semantic performance was associated with the less activation in the left posterior middle temporal gyrus (pMTG), supporting the neural efficiency hypothesis that better task performance requires less brain activation. Furthermore, our network analysis revealed the semantic network including the left anterior temporal lobe (ATL), dorsolateral prefrontal cortex (DLPFC) and pMTG was correlated with the semantic efficiency. Especially, this network acted as a neural efficient manner during auditory word processing. Structurally, DLPFC and cingulum contributed to the word processing efficiency. Also, the parietal cortex showed a significate association with the word processing efficiency. Our results demonstrated that two features of word processing efficiency, phonology and semantics, can be supported in different brain regions and, importantly, the way serving it in each region was different according to the feature of word processing. Our findings suggest that word processing efficiency can be achieved by in collaboration of multiple brain regions involved in language and general cognitive function structurally and functionally.

Structural and functional correlates for language efficiency in auditory word processing

PubMed Central

Kim, Sunmi; Cho, Hyesuk; Nam, Kichun

2017-01-01

This study aims to provide convergent understanding of the neural basis of auditory word processing efficiency using a multimodal imaging. We investigated the structural and functional correlates of word processing efficiency in healthy individuals. We acquired two structural imaging (T1-weighted imaging and diffusion tensor imaging) and functional magnetic resonance imaging (fMRI) during auditory word processing (phonological and semantic tasks). Our results showed that better phonological performance was predicted by the greater thalamus activity. In contrary, better semantic performance was associated with the less activation in the left posterior middle temporal gyrus (pMTG), supporting the neural efficiency hypothesis that better task performance requires less brain activation. Furthermore, our network analysis revealed the semantic network including the left anterior temporal lobe (ATL), dorsolateral prefrontal cortex (DLPFC) and pMTG was correlated with the semantic efficiency. Especially, this network acted as a neural efficient manner during auditory word processing. Structurally, DLPFC and cingulum contributed to the word processing efficiency. Also, the parietal cortex showed a significate association with the word processing efficiency. Our results demonstrated that two features of word processing efficiency, phonology and semantics, can be supported in different brain regions and, importantly, the way serving it in each region was different according to the feature of word processing. Our findings suggest that word processing efficiency can be achieved by in collaboration of multiple brain regions involved in language and general cognitive function structurally and functionally. PMID:28892503

An automated and efficient conformation search of L-cysteine and L,L-cystine using the scaled hypersphere search method

NASA Astrophysics Data System (ADS)

Kishimoto, Naoki; Waizumi, Hiroki

2017-10-01

Stable conformers of L-cysteine and L,L-cystine were explored using an automated and efficient conformational searching method. The Gibbs energies of the stable conformers of L-cysteine and L,L-cystine were calculated with G4 and MP2 methods, respectively, at 450, 298.15, and 150 K. By assuming thermodynamic equilibrium and the barrier energies for the conformational isomerization pathways, the estimated ratios of the stable conformers of L-cysteine were compared with those determined by microwave spectroscopy in a previous study. Equilibrium structures of 1:1 and 2:1 cystine-Fe complexes were also calculated, and the energy of insertion of Fe into the disulfide bond was obtained.

Automating tasks in protein structure determination with the clipper python module

PubMed Central

McNicholas, Stuart; Croll, Tristan; Burnley, Tom; Palmer, Colin M.; Hoh, Soon Wen; Jenkins, Huw T.; Dodson, Eleanor

2017-01-01

Abstract Scripting programming languages provide the fastest means of prototyping complex functionality. Those with a syntax and grammar resembling human language also greatly enhance the maintainability of the produced source code. Furthermore, the combination of a powerful, machine‐independent scripting language with binary libraries tailored for each computer architecture allows programs to break free from the tight boundaries of efficiency traditionally associated with scripts. In the present work, we describe how an efficient C++ crystallographic library such as Clipper can be wrapped, adapted and generalized for use in both crystallographic and electron cryo‐microscopy applications, scripted with the Python language. We shall also place an emphasis on best practices in automation, illustrating how this can be achieved with this new Python module. PMID:28901669

Structural Correlates for Lexical Efficiency and Number of Languages in Non-Native Speakers of English

ERIC Educational Resources Information Center

Grogan, A.; Parker Jones, O.; Ali, N.; Crinion, J.; Orabona, S.; Mechias, M. L.; Ramsden, S.; Green, D. W.; Price, C. J.

2012-01-01

We used structural magnetic resonance imaging (MRI) and voxel based morphometry (VBM) to investigate whether the efficiency of word processing in the non-native language (lexical efficiency) and the number of non-native languages spoken (2+ versus 1) were related to local differences in the brain structure of bilingual and multilingual speakers.…

Concepts for improving the damage tolerance of composite compression panels. [aircraft structures

NASA Technical Reports Server (NTRS)

Rhodes, M. D.; Williams, J. G.

1984-01-01

The residual strength of specimens with damage and the sensitivity to damage while subjected to an applied inplane compression load were determined for flatplate specimens and blade-stiffened panels. The results suggest that matrix materials that fail by delamination have the lowest damage tolerance capability. Alternate matrix materials or laminates which are transversely reinforced suppress the delamination mode of failure and change the failure mode to transverse shear crippling which occurs at a higher strain value. Several damage-tolerant blade-stiffened panel design concepts are evaluated. Structural efficiency studies conducted show only small mass penalties may result from incorporating these damage-tolerant features in panel design. The implication of test results on the design of aircraft structures was examined with respect to FAR requirements.

Sensitive sub-Doppler nonlinear spectroscopy for hyperfine-structure analysis using simple atomizers

NASA Astrophysics Data System (ADS)

Mickadeit, Fritz K.; Kemp, Helen; Schafer, Julia; Tong, William M.

1998-05-01

Laser wave-mixing spectroscopy is presented as a sub-Doppler method that offers not only high spectral resolution, but also excellent detection sensitivity. It offers spectral resolution suitable for hyperfine structure analysis and isotope ratio measurements. In a non-planar backward- scattering four-wave mixing optical configuration, two of the three input beams counter propagate and the Doppler broadening is minimized, and hence, spectral resolution is enhanced. Since the signal is a coherent beam, optical collection is efficient and signal detection is convenient. This simple multi-photon nonlinear laser method offers un usually sensitive detection limits that are suitable for trace-concentration isotope analysis using a few different types of simple analytical atomizers. Reliable measurement of hyperfine structures allows effective determination of isotope ratios for chemical analysis.

Disorder in Ag7GeSe5I, a superionic conductor: temperature-dependent anharmonic structural study.

PubMed

Albert, Stéphanie; Pillet, Sébastien; Lecomte, Claude; Pradel, Annie; Ribes, Michel

2008-02-01

A temperature-dependent structural investigation of the substituted argyrodite Ag(7)GeSe(5)I has been carried out on a single crystal from 15 to 475 K, in steps of 50 K, and correlated to its conductivity properties. The argyrodite crystallizes in a cubic cell with the F\\bar 43m space group. The crystal structure exhibits high static and dynamic disorder which has been efficiently accounted for using a combination of (i) Gram-Charlier development of the Debye-Waller factors for iodine and silver, and (ii) a split-atom model for Ag(+) ions. An increased delocalization of the mobile d(10) Ag(+) cations with temperature has been clearly shown by the inspection of the joint probability-density functions; the corresponding diffusion pathways have been determined.

Onset of carbon-carbon bonding in Ta(5)C(y) (y = 0-6) clusters: a threshold photoionization and density functional theory study.

PubMed

Dryza, Viktoras; Alvino, Jason F; Metha, Gregory F

2010-04-01

We have used photoionization efficiency spectroscopy to determine ionization energies (IEs) of the gas-phase tantalum-carbide clusters Ta(5)C(y) (y = 0-6). The structures of the clusters observed in the experiment are assigned by comparing the experimental IEs with those of candidate isomers, calculated by density functional theory. Two competing geometries of the underlying Ta(5) cluster are found to be present in the assigned Ta(5)C(y) structures; either a "prolate" or "distorted oblate" trigonal bipyramid geometry. The onset of carbon-carbon bonding in the Ta(5)C(y) series is proposed to occur at y = 6, with the structure of Ta(5)C(6) containing two molecular C(2) units.

Numerical solution of quadratic matrix equations for free vibration analysis of structures

NASA Technical Reports Server (NTRS)

Gupta, K. K.

1975-01-01

This paper is concerned with the efficient and accurate solution of the eigenvalue problem represented by quadratic matrix equations. Such matrix forms are obtained in connection with the free vibration analysis of structures, discretized by finite 'dynamic' elements, resulting in frequency-dependent stiffness and inertia matrices. The paper presents a new numerical solution procedure of the quadratic matrix equations, based on a combined Sturm sequence and inverse iteration technique enabling economical and accurate determination of a few required eigenvalues and associated vectors. An alternative procedure based on a simultaneous iteration procedure is also described when only the first few modes are the usual requirement. The employment of finite dynamic elements in conjunction with the presently developed eigenvalue routines results in a most significant economy in the dynamic analysis of structures.

Influence of the Structure of a Solid-Fuel Mixture on the Thermal Efficiency of the Combustion Chamber of an Engine System

NASA Astrophysics Data System (ADS)

Futko, S. I.; Koznacheev, I. A.; Ermolaeva, E. M.

2014-11-01

On the basis of thermodynamic calculations, the features of the combustion of a solid-fuel mixture based on the glycidyl azide polymer were investigated, the thermal cycle of the combustion chamber of a model engine system was analyzed, and the efficiency of this chamber was determined for a wide range of pressures in it and different ratios between the components of the combustible mixture. It was established that, when the pressure in the combustion chamber of an engine system increases, two maxima arise successively on the dependence of the thermal efficiency of the chamber on the weight fractions of the components of the combustible mixture and that the first maximum shifts to the side of smaller concentrations of the glycidyl azide polymer with increase in the pressure in the chamber; the position of the second maximum is independent of this pressure, coincides with the minimum on the dependence of the rate of combustion of the mixture, and corresponds to the point of its structural phase transition at which the mole fractions of the carbon and oxygen atoms in the mixture are equal. The results obtained were interpreted on the basis of the Le-Chatelier principle.

Mathematical Approach to Identification of Load Structure at the Nodes of the Distribution Grids 6-10 kV and 0.4 kV

NASA Astrophysics Data System (ADS)

Nizamutdinova, T.; Mukhlynin, N.

2017-06-01

A significant increasing energy efficiency of the full cycle of production, transmission and distribution of electricity in grids should be based on the management of separate consumers of electricity. The existing energy supply systems based on the concept of «smart things» do not allow to identify the technical structure of the electricity consumption in the load nodes from the grid side. It makes solving the tasks of energy efficiency more difficult. To solve this problem, the use of Wavelet transform to create a mathematical tool for monitoring the load composition in the nodes of the distribution grids of 6-10 kV, 0.4 kV is proposed in this paper. The authors have created a unique wavelet based functions for some consumers, based on their current consumption graphs of these power consumers. Possibility of determination of the characteristics of individual consumers of electricity in total nodal charts of load is shown in the test case. In future, creation of a unified technical and informational model of load control will allow to solve the problem of increasing the economic efficiency of not only certain consumers, but also the entire power supply system as a whole.

Single-crystal charge transfer interfaces for efficient photonic devices (Conference Presentation)

NASA Astrophysics Data System (ADS)

Alves, Helena; Pinto, Rui M.; Maçôas, Ermelinda M. S.; Baleizão, Carlos; Santos, Isabel C.

2016-09-01

Organic semiconductors have unique optical, mechanical and electronic properties that can be combined with customized chemical functionality. In the crystalline form, determinant features for electronic applications such as molecular purity, the charge mobility or the exciton diffusion length, reveal a superior performance when compared with materials in a more disordered form. Combining crystals of two different conjugated materials as even enable a new 2D electronic system. However, the use of organic single crystals in devices is still limited to a few applications, such as field-effect transistors. In 2013, we presented the first system composed of single-crystal charge transfer interfaces presenting photoconductivity behaviour. The system composed of rubrene and TCNQ has a responsivity reaching 1 A/W, corresponding to an external quantum efficiency of nearly 100%. A similar approach, with a hybrid structure of a PCBM film and rubrene single crystal also presents high responsivity and the possibility to extract excitons generated in acceptor materials. This strategy led to an extended action towards the near IR. By adequate material design and structural organisation of perylediimides, we demonstrate that is possible to improve exciton diffusion efficiency. More recently, we have successfully used the concept of charge transfer interfaces in phototransistors. These results open the possibility of using organic single-crystal interfaces in photonic applications.

Structural and adsorptive properties of activated carbons prepared by carbonization and activation of resins.

PubMed

Leboda, R; Skubiszewska-Zieba, J; Tomaszewski, W; Gun'ko, V M

2003-07-15

Four activated carbons (S1-S4) possessing different structural characteristics were prepared by carbonization of commercial resins (used for ion exchange) and subsequent activation. Their textural parameters were determined on the basis of nitrogen adsorption-desorption at 77.4 K, analyzed by applying several local and overall adsorption isotherm equations. The nature of carbon surface functionalities was analyzed by FTIR spectroscopy. The GC and solid-phase extraction (SPE) techniques were applied to study the influence of the texture of carbonaceous materials on their adsorptive properties. The adsorption efficiency of synthesized carbons with respect to alkylhalides used as probe compounds in the GC measurements varied over a range from 28% (C(2)H(3)Cl(3)/S2) to 85% (CHBr(3)/S1) depending on the type of adsorbates and adsorbents. The concentrating efficiency of these carbons in SPE of explosive materials changed over a larger range from 12% (trinitroglycerin/S4) and 13% (trinitrotoluene/S2) up to 100% (octogen/S1). Active carbon prepared using Zerolite 225x8 as a precursor demonstrated better results than other carbons in two types of adsorption with average values of the efficiency of 75.4% for explosives and 60.8% for alkylhalides.

The structural and functional correlates of the efficiency in fearful face detection.

PubMed

Wang, Yongchao; Guo, Nana; Zhao, Li; Huang, Hui; Yao, Xiaonan; Sang, Na; Hou, Xin; Mao, Yu; Bi, Taiyong; Qiu, Jiang

2017-06-01

Human visual system is found to be much efficient in searching for a fearful face. Some individuals are more sensitive to this threat-related stimulus. However, we still know little about the neural correlates of such variability. In the current study, we exploited a visual search paradigm, and asked the subjects to search for a fearful face or a target gender. Every subject showed a shallower search function for fearful face search than face gender search, indicating a stable fearful face advantage. We then used voxel-based morphometry (VBM) analysis and correlated this advantage to the gray matter volume (GMV) of some presumably face related cortical areas. The result revealed that only the left fusiform gyrus showed a significant positive correlation. Next, we defined the left fusiform gyrus as the seed region and calculated its resting state functional connectivity to the whole brain. Correlations were also calculated between fearful face advantage and these connectivities. In this analysis, we found positive correlations in the inferior parietal lobe and the ventral medial prefrontal cortex. These results suggested that the anatomical structure of the left fusiform gyrus might determine the search efficiency of fearful face, and frontoparietal attention network involved in this process through top-down attentional modulation. Copyright © 2017. Published by Elsevier Ltd.

Assessment of microcrystal quality by transmission electron microscopy for efficient serial femtosecond crystallography.

PubMed

Barnes, Christopher O; Kovaleva, Elena G; Fu, Xiaofeng; Stevenson, Hilary P; Brewster, Aaron S; DePonte, Daniel P; Baxter, Elizabeth L; Cohen, Aina E; Calero, Guillermo

2016-07-15

Serial femtosecond crystallography (SFX) employing high-intensity X-ray free-electron laser (XFEL) sources has enabled structural studies on microcrystalline protein samples at non-cryogenic temperatures. However, the identification and optimization of conditions that produce well diffracting microcrystals remains an experimental challenge. Here, we report parallel SFX and transmission electron microscopy (TEM) experiments using fragmented microcrystals of wild type (WT) homoprotocatechuate 2,3-dioxygenase (HPCD) and an active site variant (H200Q). Despite identical crystallization conditions and morphology, as well as similar crystal size and density, the indexing efficiency of the diffraction data collected using the H200Q variant sample was over 7-fold higher compared to the diffraction results obtained using the WT sample. TEM analysis revealed an abundance of protein aggregates, crystal conglomerates and a smaller population of highly ordered lattices in the WT sample as compared to the H200Q variant sample. While not reported herein, the 1.75 Å resolution structure of the H200Q variant was determined from ∼16 min of beam time, demonstrating the utility of TEM analysis in evaluating sample monodispersity and lattice quality, parameters critical to the efficiency of SFX experiments. Copyright © 2016 Elsevier Inc. All rights reserved.

Microbial Community Profiles in Wastewaters from Onsite Wastewater Treatment Systems Technology

PubMed Central

Jałowiecki, Łukasz; Chojniak, Joanna Małgorzata; Dorgeloh, Elmar; Hegedusova, Berta; Ejhed, Helene; Magnér, Jörgen; Płaza, Grażyna Anna

2016-01-01

The aim of the study was to determine the potential of community-level physiological profiles (CLPPs) methodology as an assay for characterization of the metabolic diversity of wastewater samples and to link the metabolic diversity patterns to efficiency of select onsite biological wastewater facilities. Metabolic fingerprints obtained from the selected samples were used to understand functional diversity implied by the carbon substrate shifts. Three different biological facilities of onsite wastewater treatment were evaluated: fixed bed reactor (technology A), trickling filter/biofilter system (technology B), and aerated filter system (the fluidized bed reactor, technology C). High similarities of the microbial community functional structures were found among the samples from the three onsite wastewater treatment plants (WWTPs), as shown by the diversity indices. Principal components analysis (PCA) showed that the diversity and CLPPs of microbial communities depended on the working efficiency of the wastewater treatment technologies. This study provided an overall picture of microbial community functional structures of investigated samples in WWTPs and discerned the linkages between microbial communities and technologies of onsite WWTPs used. The results obtained confirmed that metabolic profiles could be used to monitor treatment processes as valuable biological indicators of onsite wastewater treatment technologies efficiency. This is the first step toward understanding relations of technology types with microbial community patterns in raw and treated wastewaters. PMID:26807728

A Computational Study of the Rheology and Structure of Surfactant Covered Droplets

NASA Astrophysics Data System (ADS)

Maia, Joao; Boromand, Arman

Using different types of surface-active agents are ubiquitous in different industrial applications ranging from cosmetic and food industries to polymeric nano-composite and blends. This allows to produce stable multiphasic systems like foams and emulsions whose stability and shelf-life are directly determined by the efficiency and the type of the surfactant molecules. Moreover, presence and self-assembly of these species on an interface will display complex dynamics and structural evolution under different processing conditions. Analogous to bulk rheology of complex systems, surfactant covered interfaces will response to an external mechanical forces or deformation differently depends on the molecular configuration and topology of the system constituents. Although the effect of molecular configuration of the surface-active molecules on the planar interfaces has been studied both experimentally and computationally, it remains challenging from both experimental and computational aspects to track efficiency and effectiveness of different surfactant molecules with different molecular geometries on curved interfaces. Using Dissipative Particle Dynamics, we have studies effectiveness and efficiency of different surfactant molecules on a curved interface in equilibrium and far from equilibrium. Interfacial tension is calculated for linear and branched surfactant with different hydrophobic and hydrophilic tail and head groups with different branching densities. Deformation parameter and Taylor plots are obtained for individual surfactant molecules under shear flow.

Betavoltaic Battery Conversion Efficiency Improvement Based on Interlayer Structures

NASA Astrophysics Data System (ADS)

Li, Da-Rang; Jiang, Lan; Yin, Jian-Hua; Tan, Yuan-Yuan; Lin, Nai

2012-07-01

Significant differences among the doping densities of PN junctions in semiconductors cause lattice mismatch and lattice defects that increase the recombination current of betavoltaic batteries. This extensively decreases the open circuit voltage and the short current, which results in low conversion efficiency. This study proposes P+PINN+-structure based betavoltaic batteries by adding an interlayer to typical PIN structures to improve conversion efficiency. Numerical simulations are conducted for the energy deposition of beta particles along the thickness direction in semiconductors. Based on this, 63Ni-radiation GaAs batteries with PIN and P+PINN+ structures are designed and fabricated to experimentally verify the proposed design. It turns out that the conversion efficiency of the betavoltaic battery with the proposed P+PINN+ structure is about 1.45 times higher than that with the traditional PIN structure.

Exploring Molecular Mechanisms of Paradoxical Activation in the BRAF Kinase Dimers: Atomistic Simulations of Conformational Dynamics and Modeling of Allosteric Communication Networks and Signaling Pathways

PubMed Central

Tse, Amanda; Verkhivker, Gennady M.

2016-01-01

The recent studies have revealed that most BRAF inhibitors can paradoxically induce kinase activation by promoting dimerization and enzyme transactivation. Despite rapidly growing number of structural and functional studies about the BRAF dimer complexes, the molecular basis of paradoxical activation phenomenon is poorly understood and remains largely hypothetical. In this work, we have explored the relationships between inhibitor binding, protein dynamics and allosteric signaling in the BRAF dimers using a network-centric approach. Using this theoretical framework, we have combined molecular dynamics simulations with coevolutionary analysis and modeling of the residue interaction networks to determine molecular determinants of paradoxical activation. We have investigated functional effects produced by paradox inducer inhibitors PLX4720, Dabrafenib, Vemurafenib and a paradox breaker inhibitor PLX7904. Functional dynamics and binding free energy analyses of the BRAF dimer complexes have suggested that negative cooperativity effect and dimer-promoting potential of the inhibitors could be important drivers of paradoxical activation. We have introduced a protein structure network model in which coevolutionary residue dependencies and dynamic maps of residue correlations are integrated in the construction and analysis of the residue interaction networks. The results have shown that coevolutionary residues in the BRAF structures could assemble into independent structural modules and form a global interaction network that may promote dimerization. We have also found that BRAF inhibitors could modulate centrality and communication propensities of global mediating centers in the residue interaction networks. By simulating allosteric communication pathways in the BRAF structures, we have determined that paradox inducer and breaker inhibitors may activate specific signaling routes that correlate with the extent of paradoxical activation. While paradox inducer inhibitors may facilitate a rapid and efficient communication via an optimal single pathway, the paradox breaker may induce a broader ensemble of suboptimal and less efficient communication routes. The central finding of our study is that paradox breaker PLX7904 could mimic structural, dynamic and network features of the inactive BRAF-WT monomer that may be required for evading paradoxical activation. The results of this study rationalize the existing structure-functional experiments by offering a network-centric rationale of the paradoxical activation phenomenon. We argue that BRAF inhibitors that amplify dynamic features of the inactive BRAF-WT monomer and intervene with the allosteric interaction networks may serve as effective paradox breakers in cellular environment. PMID:27861609

Size effect of ZnO nanorods on physicochemical properties of plasticized starch composites.

PubMed

Guz, L; Famá, L; Candal, R; Goyanes, S

2017-02-10

This work demonstrates that the size of ZnO nanorods (ZnONR) with similar aspect ratio determines several physicochemical and microbiological properties of thermoplastic starch composites (TPS/ZnONR) at a given concentration of ZnONRs. A combination of sol-gel and hydrothermal methods was developed to synthesize ZnONR with different sizes but similar aspect ratios. Starch composites containing 1wt.% of ZnONR were prepared by casting. Composites with smaller size nanorods (ZnONR-S) showed more efficiency in shielding UVA radiation and had a higher solubility and water vapor permeability than those with larger nanorods (ZnONR-L). Mechanical properties, biodegradability and antibacterial activity were also influenced by the size of the ZnONR. X-ray diffraction analysis showed that composites with ZnONR-S maintained the typical B-V type starch structure, intensifying the V-type starch structure peaks, while composite with ZnONR-L induced the formation of an amorphous structure, preventing starch retrogradation during storage. Properties affected by nanorods size are fundamental in determining composite applications. Copyright © 2016 Elsevier Ltd. All rights reserved.

Complex Stoichiometry reordering of PTCDA on Ag(111) upon K Intercalation

NASA Astrophysics Data System (ADS)

Brivio, G. P.; Baby, A.; Zwick, C.; Gruenewald, M.; Forker, R.; Fritz, T.; Fratesi, G.; Hofmann, O. T.; Zojer, E.

Alkali metal atoms are a simple yet efficient n-type dopant of organic semiconductors. However, the molecular crystal structures need be controlled and well understood in order to optimize the electronic properties (charge carrier density and mobility) of the target material. Here, we report that potassium intercalation into PTCDA monolayer domains on a Ag(111) substrate induces distinct stoichiometry-dependent structural reordering processes, resulting in highly ordered and large KxPTCDA domains. The emerging structures are analyzed by low temperature scanning tunneling microscopy (STM), scanning tunneling hydrogen microscopy (STHM), and low-energy electron diffraction (LEED) as a function of the stoichiometry and by density functional theory (DFT) calculations. Large stable monolayer domains are found for x=2,4. The epitaxy types for all intercalated stages are determined as point-on-line. The K atoms adsorb in the vicinity of the oxygen atoms of the PTCDA molecules, and their positions are determined with sub-Angstrom precision. This is a crucial prerequisite for the prospective assessment of the electronic properties of such composite films, as they depend on the mutual alignment between donor atoms and acceptor molecules.

An asymmetric mesoscopic model for single bulges in RNA

NASA Astrophysics Data System (ADS)

de Oliveira Martins, Erik; Weber, Gerald

2017-10-01

Simple one-dimensional DNA or RNA mesoscopic models are of interest for their computational efficiency while retaining the key elements of the molecular interactions. However, they only deal with perfectly formed DNA or RNA double helices and consider the intra-strand interactions to be the same on both strands. This makes it difficult to describe highly asymmetric structures such as bulges and loops and, for instance, prevents the application of mesoscopic models to determine RNA secondary structures. Here we derived the conditions for the Peyrard-Bishop mesoscopic model to overcome these limitations and applied it to the calculation of single bulges, the smallest and simplest of these asymmetric structures. We found that these theoretical conditions can indeed be applied to any situation where stacking asymmetry needs to be considered. The full set of parameters for group I RNA bulges was determined from experimental melting temperatures using an optimization procedure, and we also calculated average opening profiles for several RNA sequences. We found that guanosine bulges show the strongest perturbation on their neighboring base pairs, considerably reducing the on-site interactions of their neighboring base pairs.

Application’s Method of Quadratic Programming for Optimization of Portfolio Selection

NASA Astrophysics Data System (ADS)

Kawamoto, Shigeru; Takamoto, Masanori; Kobayashi, Yasuhiro

Investors or fund-managers face with optimization of portfolio selection, which means that determine the kind and the quantity of investment among several brands. We have developed a method to obtain optimal stock’s portfolio more rapidly from twice to three times than conventional method with efficient universal optimization. The method is characterized by quadratic matrix of utility function and constrained matrices divided into several sub-matrices by focusing on structure of these matrices.

Diverse heterocyclic scaffolds as dCTP pyrophosphatase 1 inhibitors. Part 1: Triazoles, triazolopyrimidines, triazinoindoles, quinoline hydrazones and arylpiperazines.

PubMed

Llona-Minguez, Sabin; Häggblad, Maria; Martens, Ulf; Throup, Adam; Loseva, Olga; Jemth, Ann-Sofie; Lundgren, Bo; Scobie, Martin; Helleday, Thomas

2017-08-15

A high-throughput screening campaign using a commercial compound library (ChemBridge DiverSET) revealed diverse chemotypes as inhibitors of the human dCTP pyrophosphatase 1 (dCTPase). Triazole, triazolopyrimidine, triazinoindole, quinoline hydrazone and arylpiperazine hits were clustered, confirmed by IC 50 determinations, and their preliminary structure-activity-relationships (SAR) and ligand efficiency scores are discussed in this letter. Copyright © 2017. Published by Elsevier Ltd.

High performance mode locking characteristics of single section quantum dash lasers.

PubMed

Rosales, Ricardo; Murdoch, S G; Watts, R T; Merghem, K; Martinez, Anthony; Lelarge, Francois; Accard, Alain; Barry, L P; Ramdane, Abderrahim

2012-04-09

Mode locking features of single section quantum dash based lasers are investigated. Particular interest is given to the static spectral phase profile determining the shape of the mode locked pulses. The phase profile dependence on cavity length and injection current is experimentally evaluated, demonstrating the possibility of efficiently using the wide spectral bandwidth exhibited by these quantum dash structures for the generation of high peak power sub-picosecond pulses with low radio frequency linewidths.

REVEAL: Reconstruction, Enhancement, Visualization, and Ergonomic Assessment for Laparoscopy

DTIC Science & Technology

2008-08-01

measurable disparity shift. Such an endoscope can be used to generate a stereoscopic view for a surgeon, as with the DaVinci robot in use today...training or surgery. We are working on the user interface issues of incorporating this measurement capability into the standard set of tools during...scope use, and in structuring a set of tasks around the use of through-the-scope measurement in order to determine how this tool can affect efficiency

Updated Fatigue-Crack-Growth And Fracture-Mechanics Software

NASA Technical Reports Server (NTRS)

Forman, Royce G.; Shivakumar, Venkataraman; Newman, James C., Jr.

1995-01-01

NASA/FLAGRO 2.0 developed as analytical aid in predicting growth and stability of preexisting flaws and cracks in structural components of aerospace systems. Used for fracture-control analysis of space hardware. Organized into three modules to maximize efficiency in operation. Useful in: (1) crack-instability/crack-growth analysis, (2) processing raw crack-growth data from laboratory tests, and (3) boundary-element analysis to determine stresses and stress-intensity factors. Written in FORTRAN 77 and ANSI C.

Autonomous Electrothermal Facility for Oil Recovery Intensification Fed by Wind Driven Power Unit

NASA Astrophysics Data System (ADS)

Belsky, Aleksey A.; Dobush, Vasiliy S.

2017-10-01

This paper describes the structure of autonomous facility fed by wind driven power unit for intensification of viscous and heavy crude oil recovery by means of heat impact on productive strata. Computer based service simulation of this facility was performed. Operational energy characteristics were obtained for various operational modes of facility. The optimal resistance of heating element of the downhole heater was determined for maximum operating efficiency of wind power unit.

Power supply of autonomous systems using solar modules

NASA Astrophysics Data System (ADS)

Yurchenko, A. V.; Zotov, L. G.; Mekhtiev, A. D.; Yugai, V. V.; Tatkeeva, G. G.

2015-04-01

The article shows the methods of constructing autonomous decentralized energy systems from solar modules. It shows the operation of up DC inverter. It demonstrates the effectiveness of DC inverters with varying structure. The system has high efficiency and low level of conductive impulse noise and at the same time the system is practically feasible. Electrical processes have been analyzed to determine the characteristics of operating modes of the main circuit elements. Recommendations on using the converters have been given.

Automated and assisted RNA resonance assignment using NMR chemical shift statistics

PubMed Central

Aeschbacher, Thomas; Schmidt, Elena; Blatter, Markus; Maris, Christophe; Duss, Olivier; Allain, Frédéric H.-T.; Güntert, Peter; Schubert, Mario

2013-01-01

The three-dimensional structure determination of RNAs by NMR spectroscopy relies on chemical shift assignment, which still constitutes a bottleneck. In order to develop more efficient assignment strategies, we analysed relationships between sequence and 1H and 13C chemical shifts. Statistics of resonances from regularly Watson–Crick base-paired RNA revealed highly characteristic chemical shift clusters. We developed two approaches using these statistics for chemical shift assignment of double-stranded RNA (dsRNA): a manual approach that yields starting points for resonance assignment and simplifies decision trees and an automated approach based on the recently introduced automated resonance assignment algorithm FLYA. Both strategies require only unlabeled RNAs and three 2D spectra for assigning the H2/C2, H5/C5, H6/C6, H8/C8 and H1′/C1′ chemical shifts. The manual approach proved to be efficient and robust when applied to the experimental data of RNAs with a size between 20 nt and 42 nt. The more advanced automated assignment approach was successfully applied to four stem-loop RNAs and a 42 nt siRNA, assigning 92–100% of the resonances from dsRNA regions correctly. This is the first automated approach for chemical shift assignment of non-exchangeable protons of RNA and their corresponding 13C resonances, which provides an important step toward automated structure determination of RNAs. PMID:23921634