Modeling of the axon membrane skeleton structure and implications for its mechanical properties.

PubMed

Zhang, Yihao; Abiraman, Krithika; Li, He; Pierce, David M; Tzingounis, Anastasios V; Lykotrafitis, George

2017-02-01

Super-resolution microscopy recently revealed that, unlike the soma and dendrites, the axon membrane skeleton is structured as a series of actin rings connected by spectrin filaments that are held under tension. Currently, the structure-function relationship of the axonal structure is unclear. Here, we used atomic force microscopy (AFM) to show that the stiffness of the axon plasma membrane is significantly higher than the stiffnesses of dendrites and somata. To examine whether the structure of the axon plasma membrane determines its overall stiffness, we introduced a coarse-grain molecular dynamics model of the axon membrane skeleton that reproduces the structure identified by super-resolution microscopy. Our proposed computational model accurately simulates the median value of the Young's modulus of the axon plasma membrane determined by atomic force microscopy. It also predicts that because the spectrin filaments are under entropic tension, the thermal random motion of the voltage-gated sodium channels (Nav), which are bound to ankyrin particles, a critical axonal protein, is reduced compared to the thermal motion when spectrin filaments are held at equilibrium. Lastly, our model predicts that because spectrin filaments are under tension, any axonal injuries that lacerate spectrin filaments will likely lead to a permanent disruption of the membrane skeleton due to the inability of spectrin filaments to spontaneously form their initial under-tension configuration.

NDI method for quantification of weak bonding strength of composite structures. Final report

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

Johnson, R.F.

This Phase 1 Final Report is for a Small Business Innovation Research program conducted for the Navy under Federal Contract N00189-96-M-JT09. The purpose was to investigate ways to determine the overall strength of a composite structure by using a nondestructive evaluative (NDE) optical technique, shearography. The purpose of the research was to determine if there is an effective way to assess the strength of composite components on in-service aircraft rather than in the front end of the composite manufacturing process. The goal was to determine the overall feasibility of such an NDE method, and to investigate various means of probingmore » the material under test.« less

Preparation, Purification, and Secondary Structure Determination of Bacillus Circulans Xylanase. A Molecular Laboratory Incorporating Aspects of Molecular Biology, Biochemistry, and Biophysical Chemistry

ERIC Educational Resources Information Center

Russo, Sal; Gentile, Lisa

2006-01-01

A project module designed for biochemistry or cellular and molecular biology student which involves determining the secondary structure of Bacillus circulans xylanase (BCX) by circular dichroism (CD) spectroscopy under conditions that compromise its stabilizing intramolecular forces is described. The lab model enhanced students knowledge of the…

Process for structural geologic analysis of topography and point data

DOEpatents

Eliason, Jay R.; Eliason, Valerie L. C.

1987-01-01

A quantitative method of geologic structural analysis of digital terrain data is described for implementation on a computer. Assuming selected valley segments are controlled by the underlying geologic structure, topographic lows in the terrain data, defining valley bottoms, are detected, filtered and accumulated into a series line segments defining contiguous valleys. The line segments are then vectorized to produce vector segments, defining valley segments, which may be indicative of the underlying geologic structure. Coplanar analysis is performed on vector segment pairs to determine which vectors produce planes which represent underlying geologic structure. Point data such as fracture phenomena which can be related to fracture planes in 3-dimensional space can be analyzed to define common plane orientation and locations. The vectors, points, and planes are displayed in various formats for interpretation.

Data archiving and availability in an era of open science.

PubMed

Baker, Edward N

2017-01-01

The importance of preserving and making available the original experimental data underlying biological structural models is discussed, both for crystallography, where the raw data images pose particular challenges, and for other structure determination techniques.

Two Aspects of the Simplex Model: Goodness of Fit to Linear Growth Curve Structures and the Analysis of Mean Trends.

ERIC Educational Resources Information Center

Mandys, Frantisek; Dolan, Conor V.; Molenaar, Peter C. M.

1994-01-01

Studied the conditions under which the quasi-Markov simplex model fits a linear growth curve covariance structure and determined when the model is rejected. Presents a quasi-Markov simplex model with structured means and gives an example. (SLD)

NASTRAN structural model for the large ground antenna pedestal with applications to hydrostatic bearing of film

NASA Technical Reports Server (NTRS)

Chian, C. T.

1986-01-01

Investigations were conducted on the 64-meter antenna hydrostatic bearing oil film thickness under a variety of loads and elastic moduli. These parametric studies used a NASTRAN pedestal structural model to determine the deflections under the hydrostatic bearing pad. The deflections formed the input for a computer program to determine the hydrostratic bearing oil film thickness. For the future 64-meter to 70-meter antenna extension and for the 2.2-meter (86-in.) haunch concrete replacement cases, the program predicted safe oil film thickness (greater than 0.13 mm (0.005 in.) at the corners of the pad). The effects of varying moduli of elasticity for different sections of the pedestal and the film height under stressed runner conditions were also studied.

NASTRAN Structural Model for the Large 64-meter Antenna Pedestal. Part 3: Applications to Hydrostatic Bearing Oil Film

NASA Technical Reports Server (NTRS)

Chian, C. T.; Schonfeld, D.

1984-01-01

Investigations are conducted on the 64-meter antenna hydrostatic bearing oil film thickness under a variety of loads and elastic moduli. These parametric studies use a NASTRAN pedestal structural model to determine the deflections under the hydrostatic bearing pad. The deflections form the input for a computer program to determine the hydrostatic bearing oil film thickness. For the future 64-meter to 70-meter antenna extension and for the 2.2-meter (86-in.) haunch concrete replacement cases, safe oil film thickness (greater than 0.13 mm (0.005 in.) at the corners of the pad) are predicted. The effects of varying moduli of elasticity for different sections of the pedestal and the film height under distressed runner conditions are also studied.

Modelling the social and structural determinants of tuberculosis: opportunities and challenges

PubMed Central

Boccia, D.; Dodd, P. J.; Lönnroth, K.; Dowdy, D. W.; Siroka, A.; Kimerling, M. E.; White, R. G.; Houben, R. M. G. J.

2017-01-01

INTRODUCTION: Despite the close link between tuberculosis (TB) and poverty, most mathematical models of TB have not addressed underlying social and structural determinants. OBJECTIVE: To review studies employing mathematical modelling to evaluate the epidemiological impact of the structural determinants of TB. METHODS: We systematically searched PubMed and personal libraries to identify eligible articles. We extracted data on the modelling techniques employed, research question, types of structural determinants modelled and setting. RESULTS: From 232 records identified, we included eight articles published between 2008 and 2015; six employed population-based dynamic TB transmission models and two non-dynamic analytic models. Seven studies focused on proximal TB determinants (four on nutritional status, one on wealth, one on indoor air pollution, and one examined overcrowding, socioeconomic and nutritional status), and one focused on macro-economic influences. CONCLUSIONS: Few modelling studies have attempted to evaluate structural determinants of TB, resulting in key knowledge gaps. Despite the challenges of modelling such a complex system, models must broaden their scope to remain useful for policy making. Given the intersectoral nature of the interrelations between structural determinants and TB outcomes, this work will require multidisciplinary collaborations. A useful starting point would be to focus on developing relatively simple models that can strengthen our knowledge regarding the potential effect of the structural determinants on TB outcomes. PMID:28826444

Properties of iron under core conditions

NASA Astrophysics Data System (ADS)

Brown, J. M.

2003-04-01

Underlying an understanding of the geodynamo and evolution of the core is knowledge of the physical and chemical properties of iron and iron mixtures under high pressure and temperature conditions. Key properties include the viscosity of the fluid outer core, thermal diffusivity, equations-of-state, elastic properties of solid phases, and phase equilibria for iron and iron-dominated mixtures. As is expected for work that continues to tax technological and intellectual limits, controversy has followed both experimental and theoretical progress in this field. However, estimates for the melting temperature of the inner core show convergence and the equation-of-state for iron as determined in independent experiments and theories are in remarkable accord. Furthermore, although the structure and elastic properties of the solid inner-core phase remains uncertain, theoretical and experimental underpinnings are better understood and substantial progress is likely in the near future. This talk will focus on an identification of properties that are reasonably well known and those that merit further detailed study. In particular, both theoretical and experimental (static and shock wave) determinations of the density of iron under extreme conditions are in agreement at the 1% or better level. The behavior of the Gruneisen parameter (which determines the geothermal gradient and controls much of the outer core heat flux) is constrained by experiment and theory under core conditions for both solid and liquid phases. Recent experiments and theory are suggestive of structure or structures other than the high-pressure hexagonal close-packed (HCP) phase. Various theories and experiments for the elasticity of HCP iron remain in poor accord. Uncontroversial constraints on core chemistry will likely never be possible. However, reasonable bounds are possible on the basis of seismic profiles, geochemical arguments, and determinations of sound velocities and densities at high pressure and temperature.

Determining wildlife use of wildlife crossing structures under different scenarios.

DOT National Transportation Integrated Search

2012-05-01

This research evaluated Utahs wildlife crossing structures to help UDOT and the Utah Division of Wildlife Resources assess crossing efficacy. In this study, remote motion-sensed cameras were used at 14 designated wildlife crossing culverts and bri...

Element speciation during nuclear glass alteration

NASA Astrophysics Data System (ADS)

Galoisy, L.; Calas, G.; Bergeron, B.; Jollivet, P.; Pelegrin, E.

2011-12-01

Assessing the long-term behavior of nuclear glasses implies the prediction of their long-term performance. An important controlling parameter is their evolution during interaction with water under conditions simulating geological repositories. After briefly recalling the major characteristics of the local and medium-range structure of borosilicate glasses of nuclear interest, we will present some structural features of this evolution. Specific structural tools used to determine the local structure of glass surfaces include synchrotron-radiation x-ray absorption spectroscopy with total electron yield detection. The evolution of the structure of glass surface has been determined at the Zr-, Fe-, Si- and Al-K edges and U-LIII edge. During alteration in near- or under-saturated conditions, some elements such as Fe change coordination, as other elements such as Zr only suffer structural modifications in under-saturated conditions. Uranium exhibits a modification of its speciation from an hexa-coordinated U(VI) in the borosilicate glass to an uranyl group in the gel. These structural modifications may explain the chemical dependence of the initial alteration rate and the transition to the residual regime. They also illustrate the molecular-scale origin of the processes at the origin of the glass-to-gel transformation. Eventually, they explain the provisional trapping of U by the alteration gel: the uranium retention factors in the gel depend on the alteration conditions, and thus on the nature of the resulting gel and on the trapping conditions.

Tomographic reconstruction of layered tissue structures

NASA Astrophysics Data System (ADS)

Hielscher, Andreas H.; Azeez-Jan, Mohideen; Bartel, Sebastian

2001-11-01

In recent years the interest in the determination of optical properties of layered tissue structure has resurfaced. Applications include, for example, studies on layered skin tissue and underlying muscles, imaging of the brain underneath layers of skin, skull, and meninges, and imaging of the fetal head in utero beneath the layered structures of the maternal abdomen. In this work we approach the problem of layered structures in the framework of model-based iterative image reconstruction schemes. These schemes are currently developed to determine the optical properties inside tissue from measurement on the surface. If applied to layered structure these techniques yield substantial improvements over currently available semi-analytical approaches.

Structural characteristics of thermosensitive chitosan glutamate hydrogels in variety of physiological environments

NASA Astrophysics Data System (ADS)

Modrzejewska, Z.; Nawrotek, K.; Maniukiewicz, W.; Douglas, T.

2014-09-01

In this paper the properties of thermosensitive chitosan hydrogels prepared with the use of chitosan glutamate and β-glycerophosphate are presented. The study is focused on the determination of changes in the hydrogel structure in different environments: during conditioning in water and buffer at pH 7 and pH 2 respectively. The structure of gels was observed under the Scanning Electron Microscopy (SEM) and was investigated by infrared (IR) spectroscopy. The crystallinity of gel structure was determined by X-ray diffraction analysis (XRD). On the basis of structural changes during the conditioning in water a mechanism of their formation was proposed.

Evaluation of stone/RAP interlayers under accelerated loading : technical summary.

DOT National Transportation Integrated Search

2008-08-01

The primary objective of this study was to determine the effectiveness of using an untreated RAP interlayer in lieu of a stone interlayer in a soil-cement asphalt pavement structure under accelerated loading. The secondary objective was to investigat...

Investigating the high school students' cognitive structures about the work concept

NASA Astrophysics Data System (ADS)

Tavukçuoǧlu, Erdem; Özcan, Özgür

2018-02-01

The purpose of this study is to determine the high school students' cognitive structures related to the concepts of work. The participants of the study were composed of the students enrolled in 11. and 12. class of an Anatolian high school in Turkey. The data were collected via word association test related to the key concept to determine the students' cognitive structures. The collected data were analyzed according to the content analysis method. In the data analysis process, we determined firstly the number of words, the number of answers and the semantic relations between the words written by students. The words having semantic connections were grouped under the same category. Thus, at the end of the study, high school students' cognitive structures and some alternative conceptions were determined related to concepts of work.

Underwound DNA under Tension: Structure, Elasticity, and Sequence-Dependent Behaviors

NASA Astrophysics Data System (ADS)

Sheinin, Maxim Y.; Forth, Scott; Marko, John F.; Wang, Michelle D.

2011-09-01

DNA melting under torsion plays an important role in a wide variety of cellular processes. In the present Letter, we have investigated DNA melting at the single-molecule level using an angular optical trap. By directly measuring force, extension, torque, and angle of DNA, we determined the structural and elastic parameters of torsionally melted DNA. Our data reveal that under moderate forces, the melted DNA assumes a left-handed structure as opposed to an open bubble conformation and is highly torsionally compliant. We have also discovered that at low forces melted DNA properties are highly dependent on DNA sequence. These results provide a more comprehensive picture of the global DNA force-torque phase diagram.

Numerical analysis of static strength for different damages of hydraulic structures when changing stressed and strained state

NASA Astrophysics Data System (ADS)

Volosukhin, V. A.; Bandurin, M. A.; Vanzha, V. V.; Mikheev, A. V.; Volosukhin, Y. V.

2018-05-01

The results of finite element state simulation of stressed and strained changes under different damages of hydraulic structures are presented. As a result of the experiment, a solidstate model of bearing elements was built. Stressed and strained state of reinforced concrete bearing elements under different load combinations is considered. Intensive threshold of danger to form longitudinal cracks and defects in reinforced concrete elements is determined.

Stability Study of Anthropomorphic Robot Antares under External Load Action

NASA Astrophysics Data System (ADS)

Kodyakov, A. S.; Pavlyuk, N. A.; Budkov, V. Yu; Prakapovich, R. A.

2017-01-01

The paper presents the study of the behavior of the major structural elements of the lower limbs of anthropomorphic robot Antares under the influence of different types of loads (torsion, fracture). We have determined the required values for actuators torques for motion of the robot in space. The maximum values of torques are 5 Nm and 5.2 Nm respectively, and are able to withstand the upper and lower leg structures.

STRUCTURAL DETERMINATION AND QUANTITATIVE ANALYSIS OF BACTERIAL PHOSPHOLIPIDS USING LIQUID CHROMATOGRAPHY/ELECTROSPRAY IONIZATION/MASS SPECTROMETRY

EPA Science Inventory

This report presents a comprehensive spectral analysis of common bacterial phospholipids using electrospray/mass spectrometry (ESI/MS) under both negative and positive ionization conditions. Phospholipids under positive ionization yield sodium-adduct molecular ions which are mos...

Group-III elements under high pressure.

NASA Astrophysics Data System (ADS)

Simak, S. I.; Haussermann, U.; Ahuja, R.; Johansson, B.

2000-03-01

At ambient conditions the Group-III elements Ga and In attain unusual open ground-state crystal structures. Recent experiments have discovered that Ga under high pressure transforms into the face-centered (fcc) cubic close-packed structure, while such a transition for In has so far not been observed. We offer a simple explanation for such different behavior based on results from first principles calculations. We predict a so far undiscovered transition of In to the fcc structure at extreme pressures and show that the structure determining mechanism originates from the degree of s-p mixing of the valence orbitals. A unified bonding picture for the Group-III elements is discussed.

Towards the Structure Determination of a Modulated Protein Crystal: The Semicrystalline State of Profilin:Actin

NASA Technical Reports Server (NTRS)

Borgstahl, G.; Lovelace, J.; Snell, E. H.; Bellamy, H.

2003-01-01

One of the remaining challenges to structural biology is the solution of modulated structures. While small molecule crystallographers have championed this type of structure, to date, no modulated macromolecular structures have been determined. Modulation of the molecular structures within the crystal can produce satellite reflections or a superlattice of reflections in reciprocal space. We have developed the data collection methods and strategies that are needed to collect and analyze these data. If the macromolecule's crystal lattice is composed of physiologically relevant packing contacts, structural changes induced under physiological conditions can cause distortion relevant to the function and biophysical processes of the molecule making up the crystal. By careful measurement of the distortion, and the corresponding three-dimensional structure of the distorted molecule, we will visualize the motion and mechanism of the biological macromolecule(s). We have measured the modulated diffraction pattern produced by the semicrystalline state of profilin:actin crystals using highly parallel and highly monochromatic synchrotron radiation coupled with fine phi slicing (0.001-0.010 degrees) for structure determination. These crystals present these crystals present a unique opportunity to address an important question in structural biology. The modulation is believed to be due to the formation of actin helical filaments from the actin beta ribbon upon the pH-induced dissociation of profilin. To date, the filamentous state of actin has resisted crystallization and no detailed structures are available. The semicrystalline state profilin:actin crystals provides a unique opportunity to understand the many conformational states of actin. This knowledge is essential for understanding the dynamics underlying shape changes and motility of eukaryotic cells. Many essential processes, such as cytokinesis, phagocytosis, and cellular migration depend upon the capacity of the actin microfilament system to be restructured in a controlled manner via polymerization, depolymerization, severing, cross-linking, and anchorage. The structure the semicrystalline state of profilin:actin will challenge and validate current models of muscle contraction and cell motility. The methodology and theory under development will be easily extendable to other systems.

Implicit learning: An analysis of the form and structure of a body of tacit knowledge

ERIC Educational Resources Information Center

Reber, Arthur S.; Lewis, Selma

1977-01-01

College students learned implicitly the underlying structure of an artificial language by memorizing a set of representative examples. The form and structure of their knowledge was evaluated and analyzed by: (1) solving anagrams; (2) determining well-formedness of novel letter strings; and (3) providing detailed introspective reports. (Author/MV)

In search of a consensus model of the resting state of a voltage-sensing domain.

PubMed

Vargas, Ernesto; Bezanilla, Francisco; Roux, Benoît

2011-12-08

Voltage-sensing domains (VSDs) undergo conformational changes in response to the membrane potential and are the critical structural modules responsible for the activation of voltage-gated channels. Structural information about the key conformational states underlying voltage activation is currently incomplete. Through the use of experimentally determined residue-residue interactions as structural constraints, we determine and refine a model of the Kv channel VSD in the resting conformation. The resulting structural model is in broad agreement with results that originate from various labs using different techniques, indicating the emergence of a consensus for the structural basis of voltage sensing. Copyright © 2011 Elsevier Inc. All rights reserved.

The Researches on Damage Detection Method for Truss Structures

NASA Astrophysics Data System (ADS)

Wang, Meng Hong; Cao, Xiao Nan

2018-06-01

This paper presents an effective method to detect damage in truss structures. Numerical simulation and experimental analysis were carried out on a damaged truss structure under instantaneous excitation. The ideal excitation point and appropriate hammering method were determined to extract time domain signals under two working conditions. The frequency response function and principal component analysis were used for data processing, and the angle between the frequency response function vectors was selected as a damage index to ascertain the location of a damaged bar in the truss structure. In the numerical simulation, the time domain signal of all nodes was extracted to determine the location of the damaged bar. In the experimental analysis, the time domain signal of a portion of the nodes was extracted on the basis of an optimal sensor placement method based on the node strain energy coefficient. The results of the numerical simulation and experimental analysis showed that the damage detection method based on the frequency response function and principal component analysis could locate the damaged bar accurately.

Confirmation of a de novo structure prediction for an atomically precise monolayer-coated silver nanoparticle

PubMed Central

Conn, Brian E.; Atnagulov, Aydar; Yoon, Bokwon; Barnett, Robert N.; Landman, Uzi; Bigioni, Terry P.

2016-01-01

Fathoming the principles underpinning the structures of monolayer-coated molecular metal nanoparticles remains an enduring challenge. Notwithstanding recent x-ray determinations, coveted veritable de novo structural predictions are scarce. Building on recent syntheses and de novo structure predictions of M3AuxAg17−x(TBBT)12, where M is a countercation, x = 0 or 1, and TBBT is 4-tert-butylbenzenethiol, we report an x-ray–determined structure that authenticates an a priori prediction and, in conjunction with first-principles theoretical analysis, lends force to the underlying forecasting methodology. The predicted and verified Ag(SR)3 monomer, together with the recently discovered Ag2(SR)5 dimer and Ag3(SR)6 trimer, establishes a family of unique mount motifs for silver thiolate nanoparticles, expanding knowledge beyond the earlier-known Au-S staples in thiol-capped gold nanoclusters. These findings demonstrate key principles underlying ligand-shell anchoring to the metal core, as well as unique T-like benzene dimer and cyclic benzene trimer ligand bundling configurations, opening vistas for rational design of metal and alloy nanoparticles. PMID:28138537

A study of fluid-structure problems

NASA Astrophysics Data System (ADS)

Lam, Dennis Kang-Por

The stability of structures with and without fluid load is investigated. A method is developed for determining the fluid load in terms of added structural mass. Finite element methods are employed to study the buckling of a cylindrical shell under axial compression and liquid storage tanks under hydrodynamic load. Both linear and nonlinear analyses are performed. Diamond modes are found to be the possible postbuckling shapes of the cylindrical shell. Local buckling including elephant-foot buckle and diamond buckle are found for the liquid storage tank models. Comparison between the linear and nonlinear results indicates a substantial difference in buckling mode shapes, though the buckling loads are close to each other. The method for determining the hydrodynamic mass is applied to the impeller stage of a centrifugal pump. The method is based on a linear perturbation technique which assumes that the disturbance in the flow boundaries and velocities caused by the motion of the structure is small. A potential method is used to estimate the velocity flow field. The hydrodynamic mass is then obtained by calculating the total force which results from the pressure induced by a perturbation of the structure.

Finite element analysis and optimization of composite structures

NASA Technical Reports Server (NTRS)

Thomsen, Jan

1990-01-01

Linearly elastic fiber reinforced composite discs and laminates in plane stress with variable local orientation and concentration of one or two fiber fields embedded in the matrix material, are considered. The thicknesses and the domain of the discs or laminates are assumed to be given, together with prescribed boundary conditions and in-plane loading along the edge. The problem under study consists in determining throughout the structural domain the optimum orientations and concentrations of the fiber fields in such a way as to maximize the integral stiffness of the composite disc or laminate under the seven loading. Minimization of the integral stiffness can also be performed. The optimization is performed subject to a prescribed bound on the total cost or weight of the composite that for given unit cost factors or specific weights determines the amounts of fiber and matrix materials in the structure. Examples are presented.

EEG functional connectivity is partially predicted by underlying white matter connectivity

PubMed Central

Chu, CJ; Tanaka, N; Diaz, J; Edlow, BL; Wu, O; Hämäläinen, M; Stufflebeam, S; Cash, SS; Kramer, MA.

2015-01-01

Over the past decade, networks have become a leading model to illustrate both the anatomical relationships (structural networks) and the coupling of dynamic physiology (functional networks) linking separate brain regions. The relationship between these two levels of description remains incompletely understood and an area of intense research interest. In particular, it is unclear how cortical currents relate to underlying brain structural architecture. In addition, although theory suggests that brain communication is highly frequency dependent, how structural connections influence overlying functional connectivity in different frequency bands has not been previously explored. Here we relate functional networks inferred from statistical associations between source imaging of EEG activity and underlying cortico-cortical structural brain connectivity determined by probabilistic white matter tractography. We evaluate spontaneous fluctuating cortical brain activity over a long time scale (minutes) and relate inferred functional networks to underlying structural connectivity for broadband signals, as well as in seven distinct frequency bands. We find that cortical networks derived from source EEG estimates partially reflect both direct and indirect underlying white matter connectivity in all frequency bands evaluated. In addition, we find that when structural support is absent, functional connectivity is significantly reduced for high frequency bands compared to low frequency bands. The association between cortical currents and underlying white matter connectivity highlights the obligatory interdependence of functional and structural networks in the human brain. The increased dependence on structural support for the coupling of higher frequency brain rhythms provides new evidence for how underlying anatomy directly shapes emergent brain dynamics at fast time scales. PMID:25534110

The Morphology of Intermediate Structures Formed During Bainite Transformation in HSLA Steels

NASA Astrophysics Data System (ADS)

Seidurov, Mikhail N.; Kovalev, Sergey V.; Zubkov, Alexander S.

2017-10-01

The paper deals with the structure of bainite formed under the influence of thermal deformation cycles of welding in low-carbon bainitic class steels. Morphology features associated with the formation of mesoferrite and granular bainite determines the high cold resistance of welded joints.

Global Ultraviolet Imager (GUVI) investigation

NASA Technical Reports Server (NTRS)

Christensen, Andrew B.

1995-01-01

This report covers the activities performed under NAS5-32572. The results of those activities are included in this Final Report. TIMED Science Objectives: (1) To determine the temperature, density, and wind structure of the MLTI (mixed layer thermal inertia), including the seasonal and latitudinal variations; and (2) To determine the relative importance of the various radiative, chemical, electrodynamical, and dynamical sources and sinks of energy for the thermal structure of the MLTI. GUVI Science Goals: (1) Determine the spatial and temporal variations of temperature and constituent densities in the lower thermosphere; and (2) Determine the importance of auroral energy sources and solar EUV (extreme ultraviolet) to the energy balance of the region.

Exciton polarization, fine-structure splitting, and the asymmetry of quantum dots under uniaxial stress.

PubMed

Gong, Ming; Zhang, Weiwei; Guo, Guang-Can; He, Lixin

2011-06-03

We derive a general relation between the fine-structure splitting (FSS) and the exciton polarization angle of self-assembled quantum dots under uniaxial stress. We show that the FSS lower bound under external stress can be predicted by the exciton polarization angle and FSS under zero stress. The critical stress can also be determined by monitoring the change in exciton polarization angle. We confirm the theory by performing atomistic pseudopotential calculations for the InAs/GaAs quantum dots. The work provides deep insight into the dot asymmetry and their optical properties and a useful guide in selecting quantum dots with the smallest FSS, which are crucial in entangled photon source applications.

Monitoring stress changes in a concrete bridge with coda wave interferometry.

PubMed

Stähler, Simon Christian; Sens-Schönfelder, Christoph; Niederleithinger, Ernst

2011-04-01

Coda wave interferometry is a recent analysis method now widely used in seismology. It uses the increased sensitivity of multiply scattered elastic waves with long travel-times for monitoring weak changes in a medium. While its application for structural monitoring has been shown to work under laboratory conditions, the usability on a real structure with known material changes had yet to be proven. This article presents experiments on a concrete bridge during construction. The results show that small velocity perturbations induced by a changing stress state in the structure can be determined even under adverse conditions. Theoretical estimations based on the stress calculations by the structural engineers are in good agreement with the measured velocity variations.

Rate- and duration-of-load behavior of lab-made structural flakeboards

Treesearch

J. D. McNatt

1985-01-01

Tests of structural use panels under different loading conditions provide basic information for establishing design stresses. This paper reports the effects of loading rate in tension and bending and of duration of load in tension on the properties of four lab-made structural flakeboards, (two of which had aligned flakes). The objective was to determine if these panels...

X-ray-diffraction study of californium metal to 16 GPa

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

Peterson, J.R.; Benedict, U.; Dufour, C.

1983-01-01

The first series of measurements to determine the structural behavior of californium (Cf) metal under pressure has been carried out. The initial dhcp structure transformed sluggishly with increasing pressure to a fcc structure. A bulk modulus of 50(5) GPa was derived for dhcp Cf metal from the relative volume (V/V/sub 0/) data to 10 GPa.

Linking extinction-colonization dynamics to genetic structure in a salamander metapopulation.

PubMed

Cosentino, Bradley J; Phillips, Christopher A; Schooley, Robert L; Lowe, Winsor H; Douglas, Marlis R

2012-04-22

Theory predicts that founder effects have a primary role in determining metapopulation genetic structure. However, ecological factors that affect extinction-colonization dynamics may also create spatial variation in the strength of genetic drift and migration. We tested the hypothesis that ecological factors underlying extinction-colonization dynamics influenced the genetic structure of a tiger salamander (Ambystoma tigrinum) metapopulation. We used empirical data on metapopulation dynamics to make a priori predictions about the effects of population age and ecological factors on genetic diversity and divergence among 41 populations. Metapopulation dynamics of A. tigrinum depended on wetland area, connectivity and presence of predatory fish. We found that newly colonized populations were more genetically differentiated than established populations, suggesting that founder effects influenced genetic structure. However, ecological drivers of metapopulation dynamics were more important than age in predicting genetic structure. Consistent with demographic predictions from metapopulation theory, genetic diversity and divergence depended on wetland area and connectivity. Divergence was greatest in small, isolated wetlands where genetic diversity was low. Our results show that ecological factors underlying metapopulation dynamics can be key determinants of spatial genetic structure, and that habitat area and isolation may mediate the contributions of drift and migration to divergence and evolution in local populations.

My 65 years in protein chemistry.

PubMed

Scheraga, Harold A

2015-05-01

This is a tour of a physical chemist through 65 years of protein chemistry from the time when emphasis was placed on the determination of the size and shape of the protein molecule as a colloidal particle, with an early breakthrough by James Sumner, followed by Linus Pauling and Fred Sanger, that a protein was a real molecule, albeit a macromolecule. It deals with the recognition of the nature and importance of hydrogen bonds and hydrophobic interactions in determining the structure, properties, and biological function of proteins until the present acquisition of an understanding of the structure, thermodynamics, and folding pathways from a linear array of amino acids to a biological entity. Along the way, with a combination of experiment and theoretical interpretation, a mechanism was elucidated for the thrombin-induced conversion of fibrinogen to a fibrin blood clot and for the oxidative-folding pathways of ribonuclease A. Before the atomic structure of a protein molecule was determined by x-ray diffraction or nuclear magnetic resonance spectroscopy, experimental studies of the fundamental interactions underlying protein structure led to several distance constraints which motivated the theoretical approach to determine protein structure, and culminated in the Empirical Conformational Energy Program for Peptides (ECEPP), an all-atom force field, with which the structures of fibrous collagen-like proteins and the 46-residue globular staphylococcal protein A were determined. To undertake the study of larger globular proteins, a physics-based coarse-grained UNited-RESidue (UNRES) force field was developed, and applied to the protein-folding problem in terms of structure, thermodynamics, dynamics, and folding pathways. Initially, single-chain and, ultimately, multiple-chain proteins were examined, and the methodology was extended to protein-protein interactions and to nucleic acids and to protein-nucleic acid interactions. The ultimate results led to an understanding of a variety of biological processes underlying natural and disease phenomena.

My 65 years in protein chemistry

PubMed Central

Scheraga, Harold A.

2015-01-01

This is a tour of a physical chemist through 65 years of protein chemistry from the time when emphasis was placed on the determination of the size and shape of the protein molecule as a colloidal particle, with an early breakthrough by James Sumner, followed by Linus Pauling and Fred Sanger, that a protein was a real molecule, albeit a macromolecule. It deals with the recognition of the nature and importance of hydrogen bonds and hydrophobic interactions in determining the structure, properties, and biological function of proteins until the present acquisition of an understanding of the structure, thermodynamics, and folding pathways from a linear array of amino acids to a biological entity. Along the way, with a combination of experiment and theoretical interpretation, a mechanism was elucidated for the thrombin-induced conversion of fibrinogen to a fibrin blood clot and for the oxidative-folding pathways of ribonuclease A. Before the atomic structure of a protein molecule was determined by x-ray diffraction or nuclear magnetic resonance spectroscopy, experimental studies of the fundamental interactions underlying protein structure led to several distance constraints which motivated the theoretical approach to determine protein structure, and culminated in the Empirical Conformational Energy Program for Peptides (ECEPP), an all-atom force field, with which the structures of fibrous collagen-like proteins and the 46-residue globular staphylococcal protein A were determined. To undertake the study of larger globular proteins, a physics-based coarse-grained UNited-RESidue (UNRES) force field was developed, and applied to the protein-folding problem in terms of structure, thermodynamics, dynamics, and folding pathways. Initially, single-chain and, ultimately, multiple-chain proteins were examined, and the methodology was extended to protein–protein interactions and to nucleic acids and to protein–nucleic acid interactions. The ultimate results led to an understanding of a variety of biological processes underlying natural and disease phenomena. PMID:25850343

Management of the aging of critical safety-related concrete structures in light-water reactor plants

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

Naus, D.J.; Oland, C.B.; Arndt, E.G.

1990-01-01

The Structural Aging Program has the overall objective of providing the USNRC with an improved basis for evaluating nuclear power plant safety-related structures for continued service. The program consists of a management task and three technical tasks: materials property data base, structural component assessment/repair technology, and quantitative methodology for continued-service determinations. Objectives, accomplishments, and planned activities under each of these tasks are presented. Major program accomplishments include development of a materials property data base for structural materials as well as an aging assessment methodology for concrete structures in nuclear power plants. Furthermore, a review and assessment of inservice inspection techniquesmore » for concrete materials and structures has been complete, and work on development of a methodology which can be used for performing current as well as reliability-based future condition assessment of concrete structures is well under way. 43 refs., 3 tabs.« less

The classification of two-loop integrand basis in pure four-dimension

NASA Astrophysics Data System (ADS)

Feng, Bo; Huang, Rijun

2013-02-01

In this paper, we have made the attempt to classify the integrand basis of all two-loop diagrams in pure four-dimensional space-time. The first step of our classification is to determine all different topologies of two-loop diagrams, i.e., the structure of denominators. The second step is to determine the set of independent numerators for each topology using Gröbner basis method. For the second step, varieties defined by putting all propagators on-shell has played an important role. We discuss the structures of varieties and how they split to various irreducible branches under specific kinematic configurations of external momenta. The structures of varieties are crucial to determine coefficients of integrand basis in reduction both numerically or analytically.

Nanoscale Structure and Interaction of Compact Assemblies of Carbon Nano-Materials

NASA Astrophysics Data System (ADS)

Timsina, Raju; Qiu, Xiangyun

Carbon-based nano-materials (CNM) are a diverse family of multi-functional materials under research and development world wide. Our work is further motivated by the predictive power of the physical understanding of the underlying structure-interaction-function relationships. Here we present results form recent studies of the condensed phases of several model CNMs in complexation with biologically derived molecules. Specifically, we employ X-ray diffraction (XRD) to determine nanoscale structures and use the osmotic stress method to quantify their interactions. The systems under investigation are dsDNA-dispersed carbon nanotubes (dsDNA-CNT), bile-salt-dispersed carbon nanotubes, and surfactant-assisted assemblies of graphene oxides. We found that salt and molecular crowding are both effective in condensing CNMs but the resultant structures show disparate phase behaviors. The molecular interactions driving the condensation/assembly sensitively depend on the nature of CNM complex surface chemistry and range from hydrophobic to electrostatic to entropic forces.

What determines the spectrum of protein native state structures?

PubMed

Lezon, Timothy R; Banavar, Jayanth R; Lesk, Arthur M; Maritan, Amos

2006-05-01

We present a brief summary of the key factors underlying protein structure, as developed in the investigations of Pauling, Ramachandran, and Rose. We then outline a simplified physical model of proteins that focuses on geometry and symmetry. Although this model superficially appears unrelated to the detailed chemical descriptions commonly applied to proteins, we show that it captures the essential elements of the chemistry and provides a unified framework for understanding the common characteristics of folded proteins. We suggest that the spectrum of protein native state structures is determined by geometry and symmetry and the role of the sequence is to choose its native state structure from this predetermined menu. 2006 Wiley-Liss, Inc.

Structural dynamics of lipid bilayers using ultrafast electron crystallography

NASA Astrophysics Data System (ADS)

Chen, Songye; Seidel, Marco; Zewail, Ahmed

2007-03-01

The structures and dynamics of bilayers of crystalline fatty acids and phospholipids were studied using ultrafast electron crystallography (UEC). The systems investigated are arachidic (eicosanoic) acid and dimyristoyl phosphatidic acid (DMPA), deposited on a substrate by the Langmuir-Blodgett technique. The atomic structures under different preparation conditions were determined. The structural dynamics following a temperature jump induced by femtosecond laser on the substrates were obtained and compared to the equilibrium temperature dependence.

Fatigue flaw growth and NDI evaluation for preventing through cracks in spacecraft tankage structures

NASA Technical Reports Server (NTRS)

Pettit, D. E.; Hoeppner, D. W.

1972-01-01

A program was conducted to determine the fatigue-crack propagation behavior of parent and welded 2219-T87 aluminum alloy sheet under controlled cyclic stress conditions in room temperature air and 300 F air. Specimens possessing an initial surface defect of controlled dimensions were cycled under constant load amplitude until the propagating fatigue crack penetrated the back surface of the specimen. A series of precracked specimens were prepared to determine optimum penetrant, X-ray, ultrasonic, and eddy current nondestructive inspection procedures.

Atomic structure of granulin determined from native nanocrystalline granulovirus using an X-ray free-electron laser

PubMed Central

Gati, Cornelius; Oberthuer, Dominik; Yefanov, Oleksandr; Stellato, Francesco; Chiu, Elaine; Yeh, Shin-Mei; Aquila, Andrew; Basu, Shibom; Bean, Richard; Beyerlein, Kenneth R.; Botha, Sabine; Boutet, Sébastien; DePonte, Daniel P.; Doak, R. Bruce; Fromme, Raimund; Galli, Lorenzo; Grotjohann, Ingo; James, Daniel R.; Kupitz, Christopher; Lomb, Lukas; Messerschmidt, Marc; Nass, Karol; Rendek, Kimberly; Shoeman, Robert L.; Wang, Dingjie; Weierstall, Uwe; White, Thomas A.; Williams, Garth J.; Zatsepin, Nadia A.; Fromme, Petra; Spence, John C. H.; Goldie, Kenneth N.; Jehle, Johannes A.; Metcalf, Peter; Barty, Anton

2017-01-01

To understand how molecules function in biological systems, new methods are required to obtain atomic resolution structures from biological material under physiological conditions. Intense femtosecond-duration pulses from X-ray free-electron lasers (XFELs) can outrun most damage processes, vastly increasing the tolerable dose before the specimen is destroyed. This in turn allows structure determination from crystals much smaller and more radiation sensitive than previously considered possible, allowing data collection from room temperature structures and avoiding structural changes due to cooling. Regardless, high-resolution structures obtained from XFEL data mostly use crystals far larger than 1 μm3 in volume, whereas the X-ray beam is often attenuated to protect the detector from damage caused by intense Bragg spots. Here, we describe the 2 Å resolution structure of native nanocrystalline granulovirus occlusion bodies (OBs) that are less than 0.016 μm3 in volume using the full power of the Linac Coherent Light Source (LCLS) and a dose up to 1.3 GGy per crystal. The crystalline shell of granulovirus OBs consists, on average, of about 9,000 unit cells, representing the smallest protein crystals to yield a high-resolution structure by X-ray crystallography to date. The XFEL structure shows little to no evidence of radiation damage and is more complete than a model determined using synchrotron data from recombinantly produced, much larger, cryocooled granulovirus granulin microcrystals. Our measurements suggest that it should be possible, under ideal experimental conditions, to obtain data from protein crystals with only 100 unit cells in volume using currently available XFELs and suggest that single-molecule imaging of individual biomolecules could almost be within reach. PMID:28202732

Atomic structure of granulin determined from native nanocrystalline granulovirus using an X-ray free-electron laser

DOE PAGES

Gati, Cornelius; Oberthuer, Dominik; Yefanov, Oleksandr; ...

2017-02-15

To understand how molecules function in biological systems, new methods are required to obtain atomic resolution structures from biological material under physiological conditions. Intense femtosecond-duration pulses from X-ray free-electron lasers (XFELs) can outrun most damage processes, vastly increasing the tolerable dose before the specimen is destroyed. This in turn allows structure determination from crystals much smaller and more radiation sensitive than previously considered possible, allowing data collection from room temperature structures and avoiding structural changes due to cooling. Regardless, high-resolution structures obtained from XFEL data mostly use crystals far larger than 1 μm3 in volume, whereas the X-ray beam ismore » often attenuated to protect the detector from damage caused by intense Bragg spots. Here, we describe the 2 Å resolution structure of native nanocrystalline granulovirus occlusion bodies (OBs) that are less than 0.016 μm3 in volume using the full power of the Linac Coherent Light Source (LCLS) and a dose up to 1.3 GGy per crystal. The crystalline shell of granulovirus OBs consists, on average, of about 9,000 unit cells, representing the smallest protein crystals to yield a high-resolution structure by X-ray crystallography to date. The XFEL structure shows little to no evidence of radiation damage and is more complete than a model determined using synchrotron data from recombinantly produced, much larger, cryocooled granulovirus granulin microcrystals. Furthermore, our measurements suggest that it should be possible, under ideal experimental conditions, to obtain data from protein crystals with only 100 unit cells in volume using currently available XFELs and suggest that single-molecule imaging of individual biomolecules could almost be within reach.« less

Fire development and wall endurance in sandwich and wood-frame structures

Treesearch

Carlton A. Holmes; Herbert W. Eickner; John J. Brenden; Curtis C. Peters; Robert H. White

1980-01-01

Large-scale fire tests were conducted on seven 16- by 24-foot structures. Four of these structures were of sandwich construction with cores of plastic or paper honeycomb and three were of wood-frame construction. The wasss were loaded to a computer design loading, and the fire endurance determined under a fire exposure from a typical building contents loading of 4-1/2...

Simulation of Structural Transformations in Heating of Alloy Steel

NASA Astrophysics Data System (ADS)

Kurkin, A. S.; Makarov, E. L.; Kurkin, A. B.; Rubtsov, D. E.; Rubtsov, M. E.

2017-07-01

Amathematical model for computer simulation of structural transformations in an alloy steel under the conditions of the thermal cycle of multipass welding is presented. The austenitic transformation under the heating and the processes of decomposition of bainite and martensite under repeated heating are considered. Amethod for determining the necessary temperature-time parameters of the model from the chemical composition of the steel is described. Published data are processed and the results used to derive regression models of the temperature ranges and parameters of transformation kinetics of alloy steels. The method developed is used in computer simulation of the process of multipass welding of pipes by the finite-element method.

Crystallization and preliminary X-ray analysis of cryptolepain, a novel glycosylated serine protease from Cryptolepis buchanani

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

Pande, Monu; Dubey, Vikash K.; Jagannadham, Medicherla V., E-mail: vdubey@iitg.ernet.in

2007-02-01

Cryptolepain is a stable glycosylated novel serine protease was crystallized by hanging-drop method. Crystal data was processed up to 2.25 Å with acceptable statistics and structure determination of the enzyme is under way. Cryptolepain is a stable glycosylated novel serine protease purified from the latex of the medicinally important plant Cryptolepis buchanani. The molecular weight of the enzyme is 50.5 kDa, as determined by mass spectrometry. The sequence of the first 15 N-terminal resides of the protease showed little homology with those of other plant serine proteases, suggesting it to be structurally unique. Thus, it is of interest to solvemore » the structure of the enzyme in order to better understand its structure–function relationship. X-ray diffraction data were collected from a crystal of cryptolepain and processed to 2.25 Å with acceptable statistics. The crystals belong to the orthorhombic space group C222{sub 1}, with unit-cell parameters a = 81.78, b = 108.15, c = 119.86 Å. The Matthews coefficient was 2.62 Å{sup 3} Da{sup −1} with one molecule in the asymmetric unit. The solvent content was found to be 53%. Structure determination of the enzyme is under way.« less

Influence of DNA sequence on the structure of minicircles under torsional stress

PubMed Central

Wang, Qian; Irobalieva, Rossitza N.; Chiu, Wah; Schmid, Michael F.; Fogg, Jonathan M.; Zechiedrich, Lynn

2017-01-01

Abstract The sequence dependence of the conformational distribution of DNA under various levels of torsional stress is an important unsolved problem. Combining theory and coarse-grained simulations shows that the DNA sequence and a structural correlation due to topology constraints of a circle are the main factors that dictate the 3D structure of a 336 bp DNA minicircle under torsional stress. We found that DNA minicircle topoisomers can have multiple bend locations under high torsional stress and that the positions of these sharp bends are determined by the sequence, and by a positive mechanical correlation along the sequence. We showed that simulations and theory are able to provide sequence-specific information about individual DNA minicircles observed by cryo-electron tomography (cryo-ET). We provided a sequence-specific cryo-ET tomogram fitting of DNA minicircles, registering the sequence within the geometric features. Our results indicate that the conformational distribution of minicircles under torsional stress can be designed, which has important implications for using minicircle DNA for gene therapy. PMID:28609782

Structural analysis of PrBaMn2O5+δ under SOFC anode conditions by in-situ neutron powder diffraction

NASA Astrophysics Data System (ADS)

Tomkiewicz, Alex C.; Tamimi, Mazin A.; Huq, Ashfia; McIntosh, Steven

2016-10-01

The crystal structure and oxygen stoichiometry of the proposed double perovskite solid oxide fuel cell (SOFC) anode material PrBaMn2O5+δ were determined under SOFC anode conditions via in-situ neutron diffraction. Measurements were performed in reducing atmospheres between 692 K and 984 K. The structure was fit to a tetragonal (space group P4/mmm) layered double perovskite structure with alternating Pr and Ba A-site cation layers. Under all conditions examined, the oxygen sites in the Ba and Mn layers were fully occupied, while the sites in the Pr layer were close to completely vacant. The results of the neutron diffraction experiments are compared to previous thermogravimetric analysis experiments to verify the accuracy of both experiments. PrBaMn2O5+δ was shown to be stable over a wide range of reducing atmospheres similar to anode operating conditions in solid oxide fuel cells without significant structural changes.

Dynamic four-dimensional computed tomography (4D CT) imaging for re-entry risk assessment in re-do sternotomy - first experience.

PubMed

Narayanan, Harish; Viana, Fabiano F; Smith, Julian A; Roumeliotis, Nicholas K; Troupis, Christopher J; Crossett, Marcus P; Troupis, John M

2015-10-01

Repeat cardiac surgeries are well known to have higher rates of complications, one of the important reasons being injuries associated with re-do sternotomy. Routine imaging with CT can help to minimise this risk by pre-operatively assessing the anatomical relation between the sternum and the underlying cardiovascular structures, but is limited by its inability to determine the presence and severity of functional tethering and adhesions between these structures. However, with the evolution of wide area detector MD CT scanners, it is possible to assess the presence of tethering using the dynamic four-dimensional CT (4D CT) imaging technique. Nineteen patients undergoing re-do cardiac surgery were pre-operatively imaged using dynamic 4D CT during regulated respiration. The datasets were assessed in cine mode for presence of differential motion between sternum and underlying cardiovascular structures which indicates lack of significant tethering. Overall, there was excellent correlation between preoperative imaging and intraoperative findings. The technique enabled our surgeons to meticulously plan the procedures and to avoid re-entry related injuries. Our initial experience shows that dynamic 4D CT is useful in risk stratification prior to re-do sternotomy by determining the presence or absence of tethering between sternum and underlying structures based on assessment of differential motion. Furthermore we determined the technique to be superior to non-dynamic assessment of retrocardiac tethering. Copyright © 2015 Australian and New Zealand Society of Cardiac and Thoracic Surgeons (ANZSCTS) and the Cardiac Society of Australia and New Zealand (CSANZ). Published by Elsevier B.V. All rights reserved.

Clustering algorithms for identifying core atom sets and for assessing the precision of protein structure ensembles.

PubMed

Snyder, David A; Montelione, Gaetano T

2005-06-01

An important open question in the field of NMR-based biomolecular structure determination is how best to characterize the precision of the resulting ensemble of structures. Typically, the RMSD, as minimized in superimposing the ensemble of structures, is the preferred measure of precision. However, the presence of poorly determined atomic coordinates and multiple "RMSD-stable domains"--locally well-defined regions that are not aligned in global superimpositions--complicate RMSD calculations. In this paper, we present a method, based on a novel, structurally defined order parameter, for identifying a set of core atoms to use in determining superimpositions for RMSD calculations. In addition we present a method for deciding whether to partition that core atom set into "RMSD-stable domains" and, if so, how to determine partitioning of the core atom set. We demonstrate our algorithm and its application in calculating statistically sound RMSD values by applying it to a set of NMR-derived structural ensembles, superimposing each RMSD-stable domain (or the entire core atom set, where appropriate) found in each protein structure under consideration. A parameter calculated by our algorithm using a novel, kurtosis-based criterion, the epsilon-value, is a measure of precision of the superimposition that complements the RMSD. In addition, we compare our algorithm with previously described algorithms for determining core atom sets. The methods presented in this paper for biomolecular structure superimposition are quite general, and have application in many areas of structural bioinformatics and structural biology.

Factorial Temperament Structure in Stuttering, Voice-Disordered, and Typically Developing Children

ERIC Educational Resources Information Center

Eggers, Kurt; De Nil, Luc F.; Van den Bergh, Bea R. H.

2009-01-01

Purpose: The purpose of this study was to determine whether the underlying temperamental structure of the Dutch Children's Behavior Questionnaire (CBQ; B. Van den Bergh & M. Ackx, 2003) was identical for children who stutter (CWS), typically developing children (TDC), and children with vocal nodules (CWVN). Method: A principal axis factor…

qPCR for Second Year Undergraduates: A Short, Structured Inquiry to Illustrate Differential Gene Expression

ERIC Educational Resources Information Center

McCauslin, Christine Seitz; Gunn, Kathryn Elaine; Pirone, Dana; Staiger, Jennifer

2015-01-01

We describe a structured inquiry laboratory exercise that examines transcriptional regulation of the "NOS2" gene under conditions that simulate the inflammatory response in macrophages. Using quantitative PCR and the comparative C[subscript T] method, students are able determine whether transcriptional activation of "NOS2"…

Memorandum: Assessment of Stream Ecosystem Structure and Function under Clean Water Act Section 404 Associated with Review of Permits for Appalachian Surface Coal Mining

EPA Pesticide Factsheets

Memorandum clarifying the agencies’ interpretation of current regulatory requirements at 40 CFR 230.11(e) for determining the nature and degree of effect that the proposed discharge will have on the structure and function of the aquatic ecosystem.

Rehabilitation reliability of the road pavement structure with recycled base course with foamed bitumen

NASA Astrophysics Data System (ADS)

Buczyński, P.

2018-05-01

This article presents a new approach to reliability assessment of the road structure in which the base layer will be constructed in the process of cold deep recycling with foamed bitumen. In order to properly assess the reliability of the structure with the recycled base, it is necessary to determine the distribution of stress and strain in typical pavement layer systems. The true stress and strain values were established for particular structural layers using the complex modulus (E*) determined based on the master curves. The complex modulus was determined by the direct tension-compression test on cylindrical specimens (DTC-CY) at five temperatures (-7°C, 5°C, 13°C, 25°C, 40°C) and six loading times (0.1 Hz, 0.3 Hz, 1 Hz, 3 Hz, 10 Hz, 20 Hz) in accordance with EN 12697-26 in the linear viscoelasticity (LVE) range for small strains ranging from 25 to 50 με. The master curves of the complex modulus were constructed using the Richards model for the mixtures typically incorporated in structural layers, i.e., SMA11, AC16W, AC22P and MCAS. The values of the modulus characterizing particular layers were determined with temperature distribution in the structure taken into account, when the surface temperature was 40°C. The stress distribution was established for those calculation models. The stress values were used to evaluate the fatigue life under controlled stress conditions (IT-FT). This evaluation, with the controlled stress corresponding to that in the structure, facilitated the quality assessment of the rehabilitated recycled base course. Results showed that the recycled base mixtures having the indirect tensile strength (ITSDRY) similar to the stress in the structure under analysis needed an additional fatigue life evaluation in the indirect tensile test ITT. This approach to the recycled base quality assessment will allow eliminating the damage induced by overloading.

Methods and Piezoelectric Imbedded Sensors for Damage Detection in Composite Plates Under Ambient and Cryogenic Conditions

NASA Technical Reports Server (NTRS)

Engberg, Robert; Ooi, Teng K.

2004-01-01

New methods for structural health monitoring are being assessed, especially in high-performance, extreme environment, safety-critical applications. One such application is for composite cryogenic fuel tanks. The work presented here attempts to characterize and investigate the feasibility of using imbedded piezoelectric sensors to detect cracks and delaminations under cryogenic and ambient conditions. A variety of damage detection methods and different Sensors are employed in the different composite plate samples to aid in determining an optimal algorithm, sensor placement strategy, and type of imbedded sensor to use. Variations of frequency, impedance measurements, and pulse echoing techniques of the sensors are employed and compared. Statistical and analytic techniques are then used to determine which method is most desirable for a specific type of damage. These results are furthermore compared with previous work using externally mounted sensors. Results and optimized methods from this work can then be incorporated into a larger composite structure to validate and assess its structural health. This could prove to be important in the development and qualification of any 2" generation reusable launch vehicle using composites as a structural element.

Determining the drivers of population structure in a highly urbanized landscape to inform conservation planning.

PubMed

Thomassen, Henri A; Harrigan, Ryan J; Semple Delaney, Kathleen; Riley, Seth P D; Serieys, Laurel E K; Pease, Katherine; Wayne, Robert K; Smith, Thomas B

2018-02-01

Understanding the environmental contributors to population structure is of paramount importance for conservation in urbanized environments. We used spatially explicit models to determine genetic population structure under current and future environmental conditions across a highly fragmented, human-dominated environment in Southern California to assess the effects of natural ecological variation and urbanization. We focused on 7 common species with diverse habitat requirements, home-range sizes, and dispersal abilities. We quantified the relative roles of potential barriers, including natural environmental characteristics and an anthropogenic barrier created by a major highway, in shaping genetic variation. The ability to predict genetic variation in our models differed among species: 11-81% of intraspecific genetic variation was explained by environmental variables. Although an anthropogenically induced barrier (a major highway) severely restricted gene flow and movement at broad scales for some species, genetic variation seemed to be primarily driven by natural environmental heterogeneity at a local level. Our results show how assessing environmentally associated variation for multiple species under current and future climate conditions can help identify priority regions for maximizing population persistence under environmental change in urbanized regions. © 2017 Society for Conservation Biology.

Improved in-cell structure determination of proteins at near-physiological concentration

PubMed Central

Ikeya, Teppei; Hanashima, Tomomi; Hosoya, Saori; Shimazaki, Manato; Ikeda, Shiro; Mishima, Masaki; Güntert, Peter; Ito, Yutaka

2016-01-01

Investigating three-dimensional (3D) structures of proteins in living cells by in-cell nuclear magnetic resonance (NMR) spectroscopy opens an avenue towards understanding the structural basis of their functions and physical properties under physiological conditions inside cells. In-cell NMR provides data at atomic resolution non-invasively, and has been used to detect protein-protein interactions, thermodynamics of protein stability, the behavior of intrinsically disordered proteins, etc. in cells. However, so far only a single de novo 3D protein structure could be determined based on data derived only from in-cell NMR. Here we introduce methods that enable in-cell NMR protein structure determination for a larger number of proteins at concentrations that approach physiological ones. The new methods comprise (1) advances in the processing of non-uniformly sampled NMR data, which reduces the measurement time for the intrinsically short-lived in-cell NMR samples, (2) automatic chemical shift assignment for obtaining an optimal resonance assignment, and (3) structure refinement with Bayesian inference, which makes it possible to calculate accurate 3D protein structures from sparse data sets of conformational restraints. As an example application we determined the structure of the B1 domain of protein G at about 250 μM concentration in living E. coli cells. PMID:27910948

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

Bayesian Peak Picking for NMR Spectra

PubMed Central

Cheng, Yichen; Gao, Xin; Liang, Faming

2013-01-01

Protein structure determination is a very important topic in structural genomics, which helps people to understand varieties of biological functions such as protein-protein interactions, protein–DNA interactions and so on. Nowadays, nuclear magnetic resonance (NMR) has often been used to determine the three-dimensional structures of protein in vivo. This study aims to automate the peak picking step, the most important and tricky step in NMR structure determination. We propose to model the NMR spectrum by a mixture of bivariate Gaussian densities and use the stochastic approximation Monte Carlo algorithm as the computational tool to solve the problem. Under the Bayesian framework, the peak picking problem is casted as a variable selection problem. The proposed method can automatically distinguish true peaks from false ones without preprocessing the data. To the best of our knowledge, this is the first effort in the literature that tackles the peak picking problem for NMR spectrum data using Bayesian method. PMID:24184964

The Formation of Carbide-Free Bainite in High-Carbon High-Silicon Steel under Isothermal Conditions

NASA Astrophysics Data System (ADS)

Tereshchenko, N. A.; Yakovleva, I. L.; Mirzaev, D. A.; Buldashev, I. V.

2017-12-01

It is shown that a carbide-free bainite structure can be formed in high-carbon steel of the Fe-Si-Mn-Cr-V system using a traditional furnace facility. The structural aspects of bainitic transformation developing under isothermal conditions at 300°C have been studied by the methods of X-ray diffraction and transmission electron microscopy. Orientation relationships between crystalline lattices of γ and α phases have been established. A superequilibrium carbon concentration in the bainite α phase has been determined.

The use of harmonic analysis to investigate processes in irradiated transistor structures

NASA Astrophysics Data System (ADS)

Gnap, A. K.; Zaliubovskii, I. I.; Dakhov, V. M.; Pelikhatyi, N. M.; Filippenko, V. E.

A theoretical model is developed for analyzing the behavior of transistor structures under irradiation by high-energy particles. Specifically, attention is given to the operation of a transistor switch under irradiation by 2-MeV neutrons. The proposed approach involves the replacement of the actual voltage pulse by a trapezoidal pulse, and the application of harmonic analysis to the latter. The parameters of the actual pulse can then be determined from an analysis of the constant component of the signal and the value of one of its harmonics.

Structural Health Monitoring of Composite Plates Under Ambient and Cryogenic Conditions

NASA Technical Reports Server (NTRS)

Engberg, Robert C.

2005-01-01

Methods for structural health monitoring are now being assessed, especially in high-performance, extreme environment, safety-critical applications. One such application is for composite cryogenic fuel tanks. The work presented here attempts to characterize and investigate the feasibility of using imbedded piezoelectric sensors to detect cracks and delaminations under cryogenic and ambient conditions. Different types of excitation and response signals and different sensors are employed in composite plate samples to aid in determining an optimal algorithm, sensor placement strategy, and type of imbedded sensor to use. Variations of frequency and high frequency chirps of the sensors are employed and compared. Statistical and analytic techniques are then used to determine which method is most desirable for a specific type of damage and operating environment. These results are furthermore compared with previous work using externally mounted sensors. More work is needed to accurately account for changes in temperature seen in these environments and be statistically significant. Sensor development and placement strategy are other areas of further work to make structural health monitoring more robust. Results from this and other work might then be incorporated into a larger composite structure to validate and assess its structural health. This could prove to be important in the development and qualification of any 2nd generation reusable launch vehicle using composites as a structural element.

Structural pounding of concrete frame structure with masonry infill wall under seismic loading

NASA Astrophysics Data System (ADS)

Ismail, Rozaina; Hasnan, Mohd Hafizudin; Shamsudin, Nurhanis

2017-10-01

Structural pounding is additional problem than the other harmful damage that may occurs due to the earthquake vibrations. A lot of study has been made by past researcher but most of them did not include the walls. The infill masonry walls are rarely involved analysis of structural systems but it does contribute to earthquake response of the structures. In this research, a comparison between adjacent building of 10-storey and 7-storey concrete frame structure without of masonry infill walls and the same dynamic properties of buildings. The diagonal strut approach is adopted for modeling masonry infill walls. This research also focused on finding critical building separation in order to prevent the adjacent structures from pounding. LUSAS FEA v14.03 software has been used for modeling analyzing the behavior of structures due to seismic loading and the displacement each floor of the building has been taken in order to determine the critical separation distance between the buildings. From the analysis that has been done, it is found that masonry infill walls do affect the structures behavior under seismic load. Structures without masonry infill walls needs more distance between the structures to prevent structural pounding due to higher displacement of the buildings when it sways under seismic load compared to structures with masonry infill walls. This shows that contribution of masonry infill walls to the analysis of structures cannot be neglected.

Structure and high-pressure behavior of 2,5-di-(4-aminophenyl)-1,3,4-oxadiazole

NASA Astrophysics Data System (ADS)

Franco, Olga; Orgzall, Ingo; Reck, Günter; Stockhause, Sabine; Schulz, Burkhard

2005-06-01

The crystalline structures of two modifications of a compound containing the oxadiazole ring, 2,5-di-(4-aminophenyl)-1,3,4-oxadiazole (DAPO) were determined. One of these modifications contains water molecules in the crystal structure, which is observed for the first time for an oxadiazole crystal. Both crystals show an orthorhombic structure. The water free modification, DAPO I, belongs to the space group Pbca (61) and has the lattice parameters: a=13.461(5), b=7.937(3) and c=22.816(8) Å (CCDC 246608). The water containing pseudo-polymorph, DAPO II, has the space group Cmcm (63) and the lattice parameters: a=16.330(5), b=12.307(2) and c=6.9978(14) Å (CCDC 246609). To gain information on the inter molecular interactions within the crystals, X-ray experiments under compression at ambient temperature and under heating at vacuum conditions were performed. Neither DAPO I nor DAPO II undergo phase transitions in the ressure range up to 5 GPa, as could be concluded from X-ray and Raman experiments. X-ray and calorimetric studies indicate that DAPO II dehydrates into DAPO I under increasing temperature. Structural considerations suggest a two-stage process. The compression behavior of both substances is well described by the Murnaghan equation of state (MEOS) and the values of the bulk modulus and its pressure derivative are determined for these crystals. Additionally, in the case of DAPO I, also the thermal expansion coefficient α0 was measured.

Sequence-Dependent Structure/Function Relationships of Catalytic Peptide-Enabled Gold Nanoparticles Generated under Ambient Synthetic Conditions.

PubMed

Bedford, Nicholas M; Hughes, Zak E; Tang, Zhenghua; Li, Yue; Briggs, Beverly D; Ren, Yang; Swihart, Mark T; Petkov, Valeri G; Naik, Rajesh R; Knecht, Marc R; Walsh, Tiffany R

2016-01-20

Peptide-enabled nanoparticle (NP) synthesis routes can create and/or assemble functional nanomaterials under environmentally friendly conditions, with properties dictated by complex interactions at the biotic/abiotic interface. Manipulation of this interface through sequence modification can provide the capability for material properties to be tailored to create enhanced materials for energy, catalysis, and sensing applications. Fully realizing the potential of these materials requires a comprehensive understanding of sequence-dependent structure/function relationships that is presently lacking. In this work, the atomic-scale structures of a series of peptide-capped Au NPs are determined using a combination of atomic pair distribution function analysis of high-energy X-ray diffraction data and advanced molecular dynamics (MD) simulations. The Au NPs produced with different peptide sequences exhibit varying degrees of catalytic activity for the exemplar reaction 4-nitrophenol reduction. The experimentally derived atomic-scale NP configurations reveal sequence-dependent differences in structural order at the NP surface. Replica exchange with solute-tempering MD simulations are then used to predict the morphology of the peptide overlayer on these Au NPs and identify factors determining the structure/catalytic properties relationship. We show that the amount of exposed Au surface, the underlying surface structural disorder, and the interaction strength of the peptide with the Au surface all influence catalytic performance. A simplified computational prediction of catalytic performance is developed that can potentially serve as a screening tool for future studies. Our approach provides a platform for broadening the analysis of catalytic peptide-enabled metallic NP systems, potentially allowing for the development of rational design rules for property enhancement.

Structure formation in Ag-X (X = Au, Cu) alloys synthesized far-from-equilibrium

NASA Astrophysics Data System (ADS)

Elofsson, V.; Almyras, G. A.; Lü, B.; Garbrecht, M.; Boyd, R. D.; Sarakinos, K.

2018-04-01

We employ sub-monolayer, pulsed Ag and Au vapor fluxes, along with deterministic growth simulations, and nanoscale probes to study structure formation in miscible Ag-Au films synthesized under far-from-equilibrium conditions. Our results show that nanoscale atomic arrangement is primarily determined by roughness build up at the film growth front, whereby larger roughness leads to increased intermixing between Ag and Au. These findings suggest a different structure formation pathway as compared to the immiscible Ag-Cu system for which the present study, in combination with previously published data, reveals that no significant roughness is developed, and the local atomic structure is predominantly determined by the tendency of Ag and Cu to phase-separate.

Composite structural materials. [fiber reinforced composites for aircraft structures

NASA Technical Reports Server (NTRS)

Ansell, G. S.; Loewy, R. G.; Wiberly, S. E.

1981-01-01

Physical properties of fiber reinforced composites; structural concepts and analysis; manufacturing; reliability; and life prediction are subjects of research conducted to determine the long term integrity of composite aircraft structures under conditions pertinent to service use. Progress is reported in (1) characterizing homogeneity in composite materials; (2) developing methods for analyzing composite materials; (3) studying fatigue in composite materials; (4) determining the temperature and moisture effects on the mechanical properties of laminates; (5) numerically analyzing moisture effects; (6) numerically analyzing the micromechanics of composite fracture; (7) constructing the 727 elevator attachment rib; (8) developing the L-1011 engine drag strut (CAPCOMP 2 program); (9) analyzing mechanical joints in composites; (10) developing computer software; and (11) processing science and technology, with emphasis on the sailplane project.

Thermodynamic and structural properties of hcp bulk and nano-precipitated Ag-Al.

NASA Astrophysics Data System (ADS)

Zarkevich, Nikolai; Johnson, Duane; Smirnov, Andrei

2002-03-01

We study the short- and long- range chemical ordering in hcp bulk Ag_2Al using the Monte Carlo method based on a Hamiltonian constructed via structural formation energies from ab initio electronic-structure calculations. We find that the ground-state structure and thermodynamic properties of bulk Ag_2Al is that determined from the X-ray experimental data. We also address the influence of the interface, coherency strain, and off-stoichiometric disorder on the structure of metastable γ' nano-precipitates in fcc Al matrix. We show that γ' precipitates are off-stoichiometric and provide a new Al-rich structure that reproduces the observed TEM image. We acknowledge our support in part by an ALCOA Foundation Grant, the U.S. Department of Energy through the Frederick Seitz Materials Research Laboratory at UIUC under grant DEFG02-91ER45439, and the UIUC Materials Computation Center under National Science Foundation grant DMR-9976550.

The dynamic behavior of mortar under impact-loading

NASA Astrophysics Data System (ADS)

Kawai, Nobuaki; Inoue, Kenji; Misawa, Satoshi; Tanaka, Kyoji; Hayashi, Shizuo; Kondo, Ken-Ichi; Riedel, Werner

2007-06-01

Concrete and mortar are the most fundamental structural material. Therefore, considerable interest in characterizing the dynamic behavior of them under impact-loading exists. In this study, plate impact experiments have been performed to determine the dynamic behavior of mortar. Longitudinal and lateral stresses have been directly measured by means of embedded polyvinylidene fluoride (PVDF) gauges up to 1 GPa. A 200 mm-cal. powder gun enable us to measure longitudinal and lateral stresses at several point from the impact surface, simultaneously. The shear strength under impact-loading has been obtained from measured longitudinal and lateral stresses. The longitudinal stress profile shows a two-wave structure. It is indicated that this structure is associated with the onset of pore compaction and failure of mortar by comparing with hydrocode simulations using an elastic-plastic damage model for concrete.

Wettability, soil organic matter and structure-properties of typical chernozems under the forest and under the arable land

NASA Astrophysics Data System (ADS)

Bykova, Galina; Umarova, Aminat; Tyugai, Zemfira; Milanovskiy, Evgeny; Shein, Evgeny

2017-04-01

Intensive tillage affects the properties of soil: decrease in content of soil organic matter and in hydrophobicity of the soil's solid phase, the reduction of amount of water stable aggregates - all this leads to deterioration of the structure of the soil and affects the process of movement of moisture in the soil profile. One of the hypotheses of soil's structure formation ascribes the formation of water stable aggregates with the presence of hydrophobic organic substances on the surface of the soil's solid phase. The aim of this work is to study the effect of tillage on properties of typical chernozems (pachic Voronic Chernozems, Haplic Chernozems) (Russia, Kursk region), located under the forest and under the arable land. The determination of soil-water contact angle was performed by a Drop Shape Analyzer DSA100 (Krüss GmbH, Germany) by the static sessile drop method. For all samples the content of total and organic carbon by dry combustion in oxygen flow and the particle size distribution by the laser diffraction method on the device Analysette 22 comfort, FRITCH, Germany were determined. The estimation of aggregate composition was performed by dry sieving (AS 200, Retsch, Germany), the content of water stable aggregates was estimated by the Savvinov method. There was a positive correlation between the content of organic matter and soil's wettability in studied soils, a growth of contact angle with the increasing the content of organic matter. Under the forest the content of soil organic matter was changed from 6,41% on the surface up to 1,9% at the depth of 100 cm. In the Chernozem under the arable land the organic carbon content in arable horizon is almost two times less. The maximum of hydrophobicity (78.1o) was observed at the depth of 5 cm under the forest. In the profile under the arable land the contact angle value at the same depth was 50o. The results of the structure analysis has shown a decrease in the content of agronomically valuable and water stable aggregates in the profile under arable land. These data indicate the correlation between the wettability of soils with the content of organic matter and their influence on the formation of water stable structure, as well as the negative impact of tillage on the analyzed characteristics.

Free energy landscapes for initiation and branching of protein aggregation.

PubMed

Zheng, Weihua; Schafer, Nicholas P; Wolynes, Peter G

2013-12-17

Experiments on artificial multidomain protein constructs have probed the early stages of aggregation processes, but structural details of the species that initiate aggregation remain elusive. Using the associative-memory, water-mediated, structure and energy model known as AWSEM, a transferable coarse-grained protein model, we performed simulations of fused constructs composed of up to four copies of the Titin I27 domain or its mutant I27* (I59E). Free energy calculations enable us to quantify the conditions under which such multidomain constructs will spontaneously misfold. Consistent with experimental results, the dimer of I27 is found to be the smallest spontaneously misfolding construct. Our results show how structurally distinct misfolded states can be stabilized under different thermodynamic conditions, and this result provides a plausible link between the single-molecule misfolding experiments under native conditions and aggregation experiments under denaturing conditions. The conditions for spontaneous misfolding are determined by the interplay among temperature, effective local protein concentration, and the strength of the interdomain interactions. Above the folding temperature, fusing additional domains to the monomer destabilizes the native state, and the entropically stabilized amyloid-like state is favored. Because it is primarily energetically stabilized, the domain-swapped state is more likely to be important under native conditions. Both protofibril-like and branching structures are found in annealing simulations starting from extended structures, and these structures suggest a possible connection between the existence of multiple amyloidogenic segments in each domain and the formation of branched, amorphous aggregates as opposed to linear fibrillar structures.

RNA secondary structure prediction with pseudoknots: Contribution of algorithm versus energy model.

PubMed

Jabbari, Hosna; Wark, Ian; Montemagno, Carlo

2018-01-01

RNA is a biopolymer with various applications inside the cell and in biotechnology. Structure of an RNA molecule mainly determines its function and is essential to guide nanostructure design. Since experimental structure determination is time-consuming and expensive, accurate computational prediction of RNA structure is of great importance. Prediction of RNA secondary structure is relatively simpler than its tertiary structure and provides information about its tertiary structure, therefore, RNA secondary structure prediction has received attention in the past decades. Numerous methods with different folding approaches have been developed for RNA secondary structure prediction. While methods for prediction of RNA pseudoknot-free structure (structures with no crossing base pairs) have greatly improved in terms of their accuracy, methods for prediction of RNA pseudoknotted secondary structure (structures with crossing base pairs) still have room for improvement. A long-standing question for improving the prediction accuracy of RNA pseudoknotted secondary structure is whether to focus on the prediction algorithm or the underlying energy model, as there is a trade-off on computational cost of the prediction algorithm versus the generality of the method. The aim of this work is to argue when comparing different methods for RNA pseudoknotted structure prediction, the combination of algorithm and energy model should be considered and a method should not be considered superior or inferior to others if they do not use the same scoring model. We demonstrate that while the folding approach is important in structure prediction, it is not the only important factor in prediction accuracy of a given method as the underlying energy model is also as of great value. Therefore we encourage researchers to pay particular attention in comparing methods with different energy models.

Stresses in Circular Plates with Rigid Elements

NASA Astrophysics Data System (ADS)

Velikanov, N. L.; Koryagin, S. I.; Sharkov, O. V.

2018-05-01

Calculations of residual stress fields are carried out by numerical and static methods, using the flat cross-section hypothesis. The failure of metal when exposed to residual stresses is, in most cases, brittle. The presence in the engineering structures of rigid elements often leads to the crack initiation and structure failure. This is due to the fact that rigid elements under the influence of external stresses are stress concentrators. In addition, if these elements are fixed by welding, the residual welding stresses can lead to an increase in stress concentration and, ultimately, to failure. The development of design schemes for such structures is a very urgent task for complex technical systems. To determine the stresses in a circular plate with a welded circular rigid insert under the influence of an external load, one can use the solution of the plane stress problem for annular plates in polar coordinates. The polar coordinates of the points are the polar radius and the polar angle, and the stress state is determined by normal radial stresses, tangential and shearing stresses. The use of the above mentioned design schemes, formulas, will allow more accurate determination of residual stresses in annular welded structures. This will help to establish the most likely directions of failure and take measures at the stages of designing, manufacturing and repairing engineering structures to prevent these failures. However, it must be taken into account that the external load, the presence of insulation can lead to a change in the residual stress field.

75 FR 62120 - Notice of Availability of Draft Basis for Determination Under Section 3116 of the Ronald W...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-10-07

... waste storage tanks and supporting ancillary structures. Two of those waste tanks, Tanks 17 and 20 were... available for public review and comment. DATES: The comment period will end on January 7, 2011. Comments... structures are two evaporator systems, transfer lines, six diversion boxes, one catch tank, a concentrate...

Category Structure Determines the Relative Attractiveness of Global versus Local Averages

ERIC Educational Resources Information Center

Vogel, Tobias; Carr, Evan W.; Davis, Tyler; Winkielman, Piotr

2018-01-01

Stimuli that capture the central tendency of presented exemplars are often preferred--a phenomenon also known as the classic beauty-in-averageness effect. However, recent studies have shown that this effect can reverse under certain conditions. We propose that a key variable for such ugliness-in-averageness effects is the category structure of the…

Anisotropy of machine building materials

NASA Technical Reports Server (NTRS)

Ashkenazi, Y. K.

1981-01-01

The results of experimental studies of the anisotropy of elastic and strength characteristics of various structural materials, including pressure worked metals and alloys, laminated fiberglass plastics, and laminated wood plastics, are correlated and classified. Strength criteria under simple and complex stresses are considered as applied to anisotropic materials. Practical application to determining the strength of machine parts and structural materials is discussed.

N-glycan structures of human transferrin produced by Lymantria dispar (gypsy moth)cells using the LdMNPV expression system

Treesearch

One Choi; Noboru Tomiya; Jung H. Kim; James M. Slavicek; Michael J. Betenbaugh; Yuan C. Lee

2003-01-01

N-glycan structures of recombinant human serum transferrin (hTf) expressed by Lymantria dispar (gypsy moth) 652Y cells were determined. The gene encoding hTf was incorporated into a Lymantria dispar nucleopolyhedrovirus (LdMNPV) under the control of the polyhedrin promoter. This virus was then...

Vibration-based structural health monitoring using adaptive statistical method under varying environmental condition

NASA Astrophysics Data System (ADS)

Jin, Seung-Seop; Jung, Hyung-Jo

2014-03-01

It is well known that the dynamic properties of a structure such as natural frequencies depend not only on damage but also on environmental condition (e.g., temperature). The variation in dynamic characteristics of a structure due to environmental condition may mask damage of the structure. Without taking the change of environmental condition into account, false-positive or false-negative damage diagnosis may occur so that structural health monitoring becomes unreliable. In order to address this problem, an approach to construct a regression model based on structural responses considering environmental factors has been usually used by many researchers. The key to success of this approach is the formulation between the input and output variables of the regression model to take into account the environmental variations. However, it is quite challenging to determine proper environmental variables and measurement locations in advance for fully representing the relationship between the structural responses and the environmental variations. One alternative (i.e., novelty detection) is to remove the variations caused by environmental factors from the structural responses by using multivariate statistical analysis (e.g., principal component analysis (PCA), factor analysis, etc.). The success of this method is deeply depending on the accuracy of the description of normal condition. Generally, there is no prior information on normal condition during data acquisition, so that the normal condition is determined by subjective perspective with human-intervention. The proposed method is a novel adaptive multivariate statistical analysis for monitoring of structural damage detection under environmental change. One advantage of this method is the ability of a generative learning to capture the intrinsic characteristics of the normal condition. The proposed method is tested on numerically simulated data for a range of noise in measurement under environmental variation. A comparative study with conventional methods (i.e., fixed reference scheme) demonstrates the superior performance of the proposed method for structural damage detection.

The Molecular Structure of Penicillin

NASA Astrophysics Data System (ADS)

Bentley, Ronald

2004-10-01

The chemical structure of penicillin was determined between 1942 and 1945 under conditions of secrecy established by the U.S. and U.K. governments. The evidence was not published in the open literature but as a monograph. This complex volume does not present a structure proof that can be readily comprehended by a student. In this article, a basic structural proof for the penicillin molecule is provided, emphasizing the chemical work. The stereochemistry of penicillin is also described, and various rearrangements are considered on the basis of the accepted β-lactam structure.

Quantification of the impact of PSI:Biology according to the annotations of the determined structures.

PubMed

DePietro, Paul J; Julfayev, Elchin S; McLaughlin, William A

2013-10-21

Protein Structure Initiative:Biology (PSI:Biology) is the third phase of PSI where protein structures are determined in high-throughput to characterize their biological functions. The transition to the third phase entailed the formation of PSI:Biology Partnerships which are composed of structural genomics centers and biomedical science laboratories. We present a method to examine the impact of protein structures determined under the auspices of PSI:Biology by measuring their rates of annotations. The mean numbers of annotations per structure and per residue are examined. These are designed to provide measures of the amount of structure to function connections that can be leveraged from each structure. One result is that PSI:Biology structures are found to have a higher rate of annotations than structures determined during the first two phases of PSI. A second result is that the subset of PSI:Biology structures determined through PSI:Biology Partnerships have a higher rate of annotations than those determined exclusive of those partnerships. Both results hold when the annotation rates are examined either at the level of the entire protein or for annotations that are known to fall at specific residues within the portion of the protein that has a determined structure. We conclude that PSI:Biology determines structures that are estimated to have a higher degree of biomedical interest than those determined during the first two phases of PSI based on a broad array of biomedical annotations. For the PSI:Biology Partnerships, we see that there is an associated added value that represents part of the progress toward the goals of PSI:Biology. We interpret the added value to mean that team-based structural biology projects that utilize the expertise and technologies of structural genomics centers together with biological laboratories in the community are conducted in a synergistic manner. We show that the annotation rates can be used in conjunction with established metrics, i.e. the numbers of structures and impact of publication records, to monitor the progress of PSI:Biology towards its goals of examining structure to function connections of high biomedical relevance. The metric provides an objective means to quantify the overall impact of PSI:Biology as it uses biomedical annotations from external sources.

Quantification of the impact of PSI:Biology according to the annotations of the determined structures

PubMed Central

2013-01-01

Background Protein Structure Initiative:Biology (PSI:Biology) is the third phase of PSI where protein structures are determined in high-throughput to characterize their biological functions. The transition to the third phase entailed the formation of PSI:Biology Partnerships which are composed of structural genomics centers and biomedical science laboratories. We present a method to examine the impact of protein structures determined under the auspices of PSI:Biology by measuring their rates of annotations. The mean numbers of annotations per structure and per residue are examined. These are designed to provide measures of the amount of structure to function connections that can be leveraged from each structure. Results One result is that PSI:Biology structures are found to have a higher rate of annotations than structures determined during the first two phases of PSI. A second result is that the subset of PSI:Biology structures determined through PSI:Biology Partnerships have a higher rate of annotations than those determined exclusive of those partnerships. Both results hold when the annotation rates are examined either at the level of the entire protein or for annotations that are known to fall at specific residues within the portion of the protein that has a determined structure. Conclusions We conclude that PSI:Biology determines structures that are estimated to have a higher degree of biomedical interest than those determined during the first two phases of PSI based on a broad array of biomedical annotations. For the PSI:Biology Partnerships, we see that there is an associated added value that represents part of the progress toward the goals of PSI:Biology. We interpret the added value to mean that team-based structural biology projects that utilize the expertise and technologies of structural genomics centers together with biological laboratories in the community are conducted in a synergistic manner. We show that the annotation rates can be used in conjunction with established metrics, i.e. the numbers of structures and impact of publication records, to monitor the progress of PSI:Biology towards its goals of examining structure to function connections of high biomedical relevance. The metric provides an objective means to quantify the overall impact of PSI:Biology as it uses biomedical annotations from external sources. PMID:24139526

Performance of buried pipe installation.

DOT National Transportation Integrated Search

2010-05-01

The purpose of this study is to determine the effects of geometric and mechanical parameters : characterizing the soil structure interaction developed in a buried pipe installation located under : roads/highways. The drainage pipes or culverts instal...

Microgravity

NASA Image and Video Library

2004-04-15

A semiconductor's usefulness is determined by how atoms are ordered within the crystal's underlying three-dimensional structure. While this mercury telluride and cadmium telluride alloy sample mixes completely in Earth -based laboratories, convective flows prevent them from mixing uniformly.

Inside Titan Author Concept

NASA Image and Video Library

2012-06-28

This artist concept shows a possible scenario for the internal structure of Titan, as suggested by data from NASA Cassini spacecraft. Scientists have been trying to determine what is under Titan organic-rich atmosphere and icy crust.

Nicotinamidase/pyrazinamidase of Mycobacterium tuberculosis forms homo-dimers stabilized by disulfide bonds

PubMed Central

Rueda, Daniel; Sheen, Patricia; Gilman, Robert H.; Bueno, Carlos; Santos, Marco; Pando-Robles, Victoria; Batista, Cesar V.; Zimic, Mirko

2014-01-01

Recombinant wild-pyrazinamidase from H37Rv M. tuberculosis was analyzed by gel electrophoresis under differential reducing conditions to evaluate its quaternary structure. PZAse was fractionated by size exclusion chromatography under non-reducing conditions. PZAse activity was measured and mass spectrometry analysis was performed to determine the identity of proteins by de novo sequencing and to determine the presence of disulfide bonds. This study confirmed that M. tuberculosis wild type PZAse was able to form homo-dimers in vitro. Homo-dimers showed a slightly lower specific PZAse activity compared to monomeric PZAse. PZAse dimers were dissociated into monomers in response to reducing conditions. Mass spectrometry analysis confirmed the existence of disulfide bonds (C72-C138 and C138-C138) stabilizing the quaternary structure of the PZAse homo-dimer. PMID:25199451

Tensile properties of helical auxetic structures: A numerical study

NASA Astrophysics Data System (ADS)

Wright, J. R.; Sloan, M. R.; Evans, K. E.

2010-08-01

This paper discusses a helical auxetic structure which has a diverse range of practical applications. The mechanical properties of the system can be determined by particular combinations of geometry and component material properties; finite element analysis is used to investigate the static behavior of these structures under tension. Modeling criteria are determined and design issues are discussed. A description of the different strain-dependent mechanical phases is provided. It is shown that the stiffnesses of the component fibers and the initial helical wrap angle are critical design parameters, and that strain-dependent changes in cross-section must be taken into consideration: we observe that the structures exhibit nonlinear behavior due to nonzero component Poisson's ratios. Negative Poisson's ratios for the helical structures as low as -5 are shown. While we focus here on the structure as a yarn our findings are, in principle, scaleable.

Reflection of a TE-polarised Gaussian beam from a layered structure under conditions of resonance excitation of waveguide modes

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

Sokolov, V I; Marusin, N V; Molchanova, S I

2014-11-30

The problem of reflection of a TE-polarised Gaussian light beam from a layered structure under conditions of resonance excitation of waveguide modes using a total internal reflection prism is considered. Using the spectral approach we have derived the analytic expressions for the mode propagation lengths, widths and depths of m-lines (sharp and narrow dips in the angular dependence of the specular reflection coefficient), depending on the structure parameters. It is shown that in the case of weak coupling, when the propagation lengths l{sub m} of the waveguide modes are mainly determined by the extinction coefficient in the film, the depthmore » of m-lines grows with the mode number m. In the case of strong coupling, when l{sub m} is determined mainly by the radiation of modes into the prism, the depth of m-lines decreases with increasing m. The change in the TE-polarised Gaussian beam shape after its reflection from the layered structure is studied, which is determined by the energy transfer from the incident beam into waveguide modes that propagate along the structure by the distance l{sub m}, are radiated in the direction of specular reflection and interfere with a part of the beam reflected from the working face of the prism. It is shown that this interference can lead to the field intensity oscillations near m-lines. The analysis of different methods for determining the parameters of thin-film structures is presented, including the measurement of mode angles θ{sub m} and the reflected beam shape. The methods are based on simultaneous excitation of a few waveguide modes in the film with a strongly focused monochromatic Gaussian beam, the waist width of which is much smaller than the propagation length of the modes. As an example of using these methods, the refractive index and the thickness of silicon monoxide film on silica substrate at the wavelength 633 nm are determined. (fibre and integrated-optical structures)« less

Use of the dynamic stiffness method to interpret experimental data from a nonlinear system

NASA Astrophysics Data System (ADS)

Tang, Bin; Brennan, M. J.; Gatti, G.

2018-05-01

The interpretation of experimental data from nonlinear structures is challenging, primarily because of dependency on types and levels of excitation, and coupling issues with test equipment. In this paper, the use of the dynamic stiffness method, which is commonly used in the analysis of linear systems, is used to interpret the data from a vibration test of a controllable compressed beam structure coupled to a test shaker. For a single mode of the system, this method facilitates the separation of mass, stiffness and damping effects, including nonlinear stiffness effects. It also allows the separation of the dynamics of the shaker from the structure under test. The approach needs to be used with care, and is only suitable if the nonlinear system has a response that is predominantly at the excitation frequency. For the structure under test, the raw experimental data revealed little about the underlying causes of the dynamic behaviour. However, the dynamic stiffness approach allowed the effects due to the nonlinear stiffness to be easily determined.

Choosing to Be a Defender or an Outsider in a School Bullying Incident: Determining Factors and the Defending Process

ERIC Educational Resources Information Center

Chen, Li-Ming; Chang, Lennon Y. C.; Cheng, Ying-Yao

2016-01-01

This study examined the determinants of students' willingness to intervene in bullying incidents, as well as the process underlying students' defending behaviors. The participants were 24 students (12 defenders and 12 outsiders) recruited from six secondary schools in southern Taiwan. The study used semi-structured interviews to collect…

Curvilinear Immersed Boundary Method for Simulating Fluid Structure Interaction with Complex 3D Rigid Bodies

PubMed Central

Borazjani, Iman; Ge, Liang; Sotiropoulos, Fotis

2010-01-01

The sharp-interface CURVIB approach of Ge and Sotiropoulos [L. Ge, F. Sotiropoulos, A Numerical Method for Solving the 3D Unsteady Incompressible Navier-Stokes Equations in Curvilinear Domains with Complex Immersed Boundaries, Journal of Computational Physics 225 (2007) 1782–1809] is extended to simulate fluid structure interaction (FSI) problems involving complex 3D rigid bodies undergoing large structural displacements. The FSI solver adopts the partitioned FSI solution approach and both loose and strong coupling strategies are implemented. The interfaces between immersed bodies and the fluid are discretized with a Lagrangian grid and tracked with an explicit front-tracking approach. An efficient ray-tracing algorithm is developed to quickly identify the relationship between the background grid and the moving bodies. Numerical experiments are carried out for two FSI problems: vortex induced vibration of elastically mounted cylinders and flow through a bileaflet mechanical heart valve at physiologic conditions. For both cases the computed results are in excellent agreement with benchmark simulations and experimental measurements. The numerical experiments suggest that both the properties of the structure (mass, geometry) and the local flow conditions can play an important role in determining the stability of the FSI algorithm. Under certain conditions unconditionally unstable iteration schemes result even when strong coupling FSI is employed. For such cases, however, combining the strong-coupling iteration with under-relaxation in conjunction with the Aitken’s acceleration technique is shown to effectively resolve the stability problems. A theoretical analysis is presented to explain the findings of the numerical experiments. It is shown that the ratio of the added mass to the mass of the structure as well as the sign of the local time rate of change of the force or moment imparted on the structure by the fluid determine the stability and convergence of the FSI algorithm. The stabilizing role of under-relaxation is also clarified and an upper bound of the required for stability under-relaxation coefficient is derived. PMID:20981246

Curvilinear immersed boundary method for simulating fluid structure interaction with complex 3D rigid bodies

NASA Astrophysics Data System (ADS)

Borazjani, Iman; Ge, Liang; Sotiropoulos, Fotis

2008-08-01

The sharp-interface CURVIB approach of Ge and Sotiropoulos [L. Ge, F. Sotiropoulos, A numerical method for solving the 3D unsteady incompressible Navier-Stokes equations in curvilinear domains with complex immersed boundaries, Journal of Computational Physics 225 (2007) 1782-1809] is extended to simulate fluid structure interaction (FSI) problems involving complex 3D rigid bodies undergoing large structural displacements. The FSI solver adopts the partitioned FSI solution approach and both loose and strong coupling strategies are implemented. The interfaces between immersed bodies and the fluid are discretized with a Lagrangian grid and tracked with an explicit front-tracking approach. An efficient ray-tracing algorithm is developed to quickly identify the relationship between the background grid and the moving bodies. Numerical experiments are carried out for two FSI problems: vortex induced vibration of elastically mounted cylinders and flow through a bileaflet mechanical heart valve at physiologic conditions. For both cases the computed results are in excellent agreement with benchmark simulations and experimental measurements. The numerical experiments suggest that both the properties of the structure (mass, geometry) and the local flow conditions can play an important role in determining the stability of the FSI algorithm. Under certain conditions the FSI algorithm is unconditionally unstable even when strong coupling FSI is employed. For such cases, however, combining the strong coupling iteration with under-relaxation in conjunction with the Aitken's acceleration technique is shown to effectively resolve the stability problems. A theoretical analysis is presented to explain the findings of the numerical experiments. It is shown that the ratio of the added mass to the mass of the structure as well as the sign of the local time rate of change of the force or moment imparted on the structure by the fluid determine the stability and convergence of the FSI algorithm. The stabilizing role of under-relaxation is also clarified and the upper bound of the under-relaxation coefficient, required for stability, is derived.

Use of structured personality survey techniques to indicate operator response to stressful situations

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

Waller, M.A.

Under given circumstances, a person will tend to operate in one of four dominant orientations: (1) to perform tasks; (2) to achieve consensus; (3) to achieve understanding, or (4) to maintain structure. Historically, personality survey techniques, such as the Myers-Briggs type indicator, have been used to determine these tendencies. While these techniques can accurately reflect a person's orientation under normal social situations, under different sets of conditions, the same person may exhibit other tendencies, displaying a similar or entirely different orientation. While most do not exhibit extreme tendencies or changes of orientation, the shift in personality from normal to stressfulmore » conditions can be rather dramatic, depending on the individual. Structured personality survey techniques have been used to indicate operator response to stressful situations. These techniques have been extended to indicate the balance between orientations that the control room team has through the various levels of cognizance.« less

Structural and phase transformations in zinc and brass wires under heating with high-density current pulse

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

Pervikov, A. V.

The work is focused on revealing the mechanism of structure and phase transformations in the metal wires under heating with a high-density current pulse (the electric explosion of wires, EEWs). It has been demonstrated on the example of brass and zinc wires that the transition of a current pulse with the density of j ≈ 3.3 × 10{sup 7} A/cm{sup 2} results in homogeneous heating of the crystalline structure of the metal/alloy. It has been determined that under heating with a pulse of high-density current pulse, the electric resistance of the liquid phases of zinc and brass decreases as the temperature increases. The results obtainedmore » allow for a conclusion that the presence of the particles of the condensed phase in the expanding products of EEW is the result of overheating instabilities in the liquid metal.« less

Hydrodynamic fabrication of structurally gradient ZnO nanorods.

PubMed

Kim, Hyung Min; Youn, Jae Ryoun; Song, Young Seok

2016-02-26

We studied a new approach where structurally gradient nanostructures were fabricated by means of hydrodynamics. Zinc oxide (ZnO) nanorods were synthesized in a drag-driven rotational flow in a controlled manner. The structural characteristics of nanorods such as orientation and diameter were determined by momentum and mass transfer at the substrate surface. The nucleation of ZnO was induced by shear stress which plays a key role in determining the orientation of ZnO nanorods. The nucleation and growth of such nanostructures were modeled theoretically and analyzed numerically to understand the underlying physics of the fabrication of nanostructures controlled by hydrodynamics. The findings demonstrated that the precise control of momentum and mass transfer enabled the formation of ZnO nanorods with a structural gradient in diameter and orientation.

Atoms in Action: Observing Atomic Motion with Dynamic in situ X-ray Diffraction

NASA Astrophysics Data System (ADS)

Cox, Jordan Michael

Metal-organic framework (MOF) materials are rich in both structural diversity and application. These materials are comprised of metal atoms or clusters which are connected in a three-dimensional polymer-like network by bridging organic linker molecules. One of the major attractive features in MOFs is their permanent pore space which can potentially be used to adsorb or exchange foreign molecules from/with the surrounding environment. While MOFs are an active area of scientific interest, MOF materials are still relatively new, only 20 years old. As such, there is still much that needs to be understood about these materials before they can be effectively applied to widespread chemical problems like CO2 sequestration or low-pressure hydrogen fuel storage. One of the most important facets of MOF chemistry to understand in order to rationally design MOF materials with tailor-made properties is the relationship between the structural features in a MOF and the chemical and physical properties of that material. By examining in detail the atomic structure of a MOF with known properties under a variety of conditions, scientists can begin to unravel the guiding principles which govern these relationships. X-ray diffraction remains one of the most effective tools for determining the structure of a crystalline material with atomic resolution, and has been applied to the determination of MOF structures for years. Typically these experiments have been carried out using powder X-ray diffraction, but this technique lacks the high-resolution structural information found in single-crystal methods. Some studies have been reported which use specialized devices, sometimes called Environmental Control Cells, to study single crystalline MOFs under non-ambient chemical conditions in situ . However, these in situ studies are performed under static conditions. Even in cases where the ECC provides continued access to the local chemical environment during diffraction data collections, the environment is left static or data is not collected until after the material has equilibrated to its new environment. First, a unique ECC has been designed and constructed which allows continuous access to the local chemical environment of a single-crystal sample while maintaining ease of use, minimizing size, and which is easily adaptable to a wide variety of gaseous and liquid chemical stimuli. Novel methods have been developed and are herein described for utilizing this ECC and in situ X-ray diffraction methods in a dynamic manner for monitoring the structural responses of single crystals to changes in their local chemical environment. These methods provide the opportunity for the determination of changes in unit cell parameters and even complete crystal structures during adsorption, desorption, and exchange processes in MOF materials. The application of these methods to the determination of the dehydration process of a previously reported cobalt-based MOF have revealed surprising structural and dynamics data. Several new intermediate structures have been determined in this process, including one metastable species and several actively transitioning species during the dehydration process. Applying these methods to the ethanol solvation process in the same material again yielded results which were richer in structural information than the previously reported ex situ structures. A computational study of rotational potential energy surfaces in a family of photochromic MOF linkers revealed the important role rotational stereoisomers can play in maintaining light-activated functionality when these linkers are incorporated into next-generation functional MOF materials. Finally, the application of novel photocrystallography techniques were used in conjunction with spectroscopic methods to determine the nature of the anomalous behavior of a photochromic diarylethene single-crystal.

Peculiarities of Thermal Treatment of Monolithic Reinforced Concrete Structures

NASA Astrophysics Data System (ADS)

Kuchin, V. N.; Shilonosova, N. V.

2017-11-01

A mathematical program has been developed that allows one to determine the parameters of heat treatment of monolithic structures. One of the quality indicators of monolithic reinforced concrete structures is the level of temperature stresses arising in the process of heat treatment and further operation of structures. In winter at heat treatment the distribution of temperatures along the cross-section of the structure is uneven. A favorable thermo-stressed state in a concrete massif occurs when using the preheating method, providing the concrete temperature in the center of the structure is greater than at the periphery. In this case, after the strength is set and the temperature is later equalized along the cross-section, the central part of the structure tends to decrease its dimensions more but the extreme zones prevent it. Therefore, the center is in a state of tension, and the extreme zones on the periphery are compressed. In compressed concrete there is a lesser chance of cracks or defects. The temperature gradient over the section of the structure, the stress in the concrete and its strength are determined. When calculating the temperature and strength fields, the stress level was determined - a value equal to the ratio of the tensile stresses in the section under consideration to the tensile strength of the concrete in this section at the same time. The nature of the change in stress level is determined by the massive structure and power of the formwork heaters. It is shown that under unfavorable conditions the stress level is close to the critical value. The greatest temperature gradient occurs in the outer layers adjacent to the heating formwork. A technology for concrete conditioning is proposed which makes it possible to reduce the temperature stresses along the cross-section of the structure. The time for concrete conditioning in the formwork is reduced. In its turn, it further reduces labor costs and the cost of concrete work along with the cost of heat treatment. The authors conduct the technical and economic comparison of heat treatment options for the structures. The duration of monolithic structures erection with the use of combined heat treatment decreases in comparison with the method of peripheral heating. The economic effect consists of the reduction of the cost to organize and perform temperature control, insulation, electricity.

Performance evaluation of buried pipe installation.

DOT National Transportation Integrated Search

2010-05-01

The purpose of this study is to determine the effects of geometric and mechanical parameters characterizing the soil structure interaction developed in a buried pipe installation located under roads/highways. The drainage pipes or culverts installed ...

Structure and Dynamics of Type III Secretion Effector Protein ExoU As determined by SDSL-EPR Spectroscopy in Conjunction with De Novo Protein Folding

PubMed Central

2017-01-01

ExoU is a 74 kDa cytotoxin that undergoes substantial conformational changes as part of its function, that is, it has multiple thermodynamically stable conformations that interchange depending on its environment. Such flexible proteins pose unique challenges to structural biology: (1) not only is it often difficult to determine structures by X-ray crystallography for all biologically relevant conformations because of the flat energy landscape (2) but also experimental conditions can easily perturb the biologically relevant conformation. The first challenge can be overcome by applying orthogonal structural biology techniques that are capable of observing alternative, biologically relevant conformations. The second challenge can be addressed by determining the structure in the same biological state with two independent techniques under different experimental conditions. If both techniques converge to the same structural model, the confidence that an unperturbed biologically relevant conformation is observed increases. To this end, we determine the structure of the C-terminal domain of the effector protein, ExoU, from data obtained by electron paramagnetic resonance spectroscopy in conjunction with site-directed spin labeling and in silico de novo structure determination. Our protocol encompasses a multimodule approach, consisting of low-resolution topology sampling, clustering, and high-resolution refinement. The resulting model was compared with an ExoU model in complex with its chaperone SpcU obtained previously by X-ray crystallography. The two models converged to a minimal RMSD100 of 3.2 Å, providing evidence that the unbound structure of ExoU matches the fold observed in complex with SpcU. PMID:28691114

Probabilistic-Based Modeling and Simulation Assessment

DTIC Science & Technology

2010-06-01

developed to determine the relative importance of structural components of the vehicle under differnet crash and blast scenarios. With the integration of...the vehicle under different crash and blast scenarios. With the integration of the high fidelity neck and head model, a methodology to calculate the...parameter variability, correlation, and multiple (often competing) failure metrics. Important scenarios include vehicular collisions, blast /fragment

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).

Protein Denaturation on p-T Axes--Thermodynamics and Analysis.

PubMed

Smeller, László

2015-01-01

Proteins are essential players in the vast majority of molecular level life processes. Since their structure is in most cases substantial for their correct function, study of their structural changes attracted great interest in the past decades. The three dimensional structure of proteins is influenced by several factors including temperature, pH, presence of chaotropic and cosmotropic agents, or presence of denaturants. Although pressure is an equally important thermodynamic parameter as temperature, pressure studies are considerably less frequent in the literature, probably due to the technical difficulties associated to the pressure studies. Although the first steps in the high-pressure protein study have been done 100 years ago with Bridgman's ground breaking work, the field was silent until the modern spectroscopic techniques allowed the characterization of the protein structural changes, while the protein was under pressure. Recently a number of proteins were studied under pressure, and complete pressure-temperature phase diagrams were determined for several of them. This review summarizes the thermodynamic background of the typical elliptic p-T phase diagram, its limitations and the possible reasons for deviations of the experimental diagrams from the theoretical one. Finally we show some examples of experimentally determined pressure-temperature phase diagrams.

Structure refinement for tantalum nitrides nanocrystals with various morphologies

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

Liu, Lianyun; School of Science, Beijing Jiaotong University, 3 Shang Yuan Cun, Haidian District, Beijing 100044; Huang, Kai

2012-07-15

Graphical abstract: Tantalum nitrides nanocrystals with various phases and morphologies for the first time have been synthesized through homogenous sodium reduction under low temperature with the subsequent annealing process under high vacuum. Highlights: ► The spherical TaN, cuboidal TaN{sub 0.83} and TaN{sub 0.5} nanocrystals have been synthesized through homogenous sodium reduction under low temperature with the subsequent annealing process under high vacuum. ► The crystal structures of different tantalum nitrides were determined by Rietveld refinement on the X-ray diffraction data and the examinations of electron microcopies. ► The specific surface area of the tantalum nitrides powders was around 10 m{supmore » 2} g{sup −1}. ► Tantalum nitrides powders could be suitable for capacitor with high specific capacitance. -- Abstract: Tantalum nitrides (TaN{sub x}) nanocrystals with different phase and morphology have been synthesized through homogenous sodium reduction under low temperature with the subsequent annealing process under high vacuum. The crystal structures of tantalum nitrides were determined by Rietveld refinement based on the X-ray diffraction data. The morphologies of various tantalum nitrides nanocrystals in high quality were analyzed through the electron microcopies examinations. The spherical TaN nanoparticles, cuboidal TaN{sub 0.83} and TaN{sub 0.5} nanocrystals have been selectively prepared at different annealing temperatures. In addition, the specific surface areas of the tantalum nitrides nanocrystals measured by BET method were around 9.87–11.64 m{sup 2} g{sup −1}, indicating that such nano-sized tantalum nitrides could be suitable for capacitor with high specific capacitance.« less

Sequence-Dependent Structure/Function Relationships of Catalytic Peptide-Enabled Gold Nanoparticles Generated under Ambient Synthetic Conditions

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

Bedford, Nicholas M.; Hughes, Zak E.; Tang, Zhenghua

Peptide-enabled nanoparticle (NP) synthesis routes can create and/or assemble functional nanomaterials under environmentally friendly conditions, with properties dictated by complex interactions at the biotic/abiotic interface. Manipulation of this interface through sequence modification can provide the capability for material properties to be tailored to create enhanced materials for energy, catalysis, and sensing applications. Fully realizing the potential of these materials requires a comprehensive understanding of sequence-dependent structure/function relationships that is presently lacking. In this work, the atomic-scale structures of a series of peptide-capped Au NPs are determined using a combination of atomic pair distribution function analysis of high-energy X-ray diffraction datamore » and advanced molecular dynamics (MD) simulations. The Au NPs produced with different peptide sequences exhibit varying degrees of catalytic activity for the exemplar reaction 4-nitrophenol reduction. The experimentally derived atomic-scale NP configurations reveal sequence-dependent differences in structural order at the NP surface. Replica exchange with solute-tempering MD simulations are then used to predict the morphology of the peptide overlayer on these Au NPs and identify factors determining the structure/catalytic properties relationship. We show that the amount of exposed Au surface, the underlying surface structural disorder, and the interaction strength of the peptide with the Au surface all influence catalytic performance. A simplified computational prediction of catalytic performance is developed that can potentially serve as a screening tool for future studies. Our approach provides a platform for broadening the analysis of catalytic peptide-enabled metallic NP systems, potentially allowing for the development of rational design rules for property enhancement.« less

Morphing Continuum Theory: A First Order Approximation to the Balance Laws

NASA Astrophysics Data System (ADS)

Wonnell, Louis; Cheikh, Mohamad Ibrahim; Chen, James

2017-11-01

Morphing Continuum Theory is constructed under the framework of Rational Continuum Mechanics (RCM) for fluid flows with inner structure. This multiscale theory has been successfully emplyed to model turbulent flows. The framework of RCM ensures the mathematical rigor of MCT, but contains new material constants related to the inner structure. The physical meanings of these material constants have yet to be determined. Here, a linear deviation from the zeroth-order Boltzmann-Curtiss distribution function is derived. When applied to the Boltzmann-Curtiss equation, a first-order approximation of the MCT governing equations is obtained. The integral equations are then related to the appropriate material constants found in the heat flux, Cauchy stress, and moment stress terms in the governing equations. These new material properties associated with the inner structure of the fluid are compared with the corresponding integrals, and a clearer physical interpretation of these coefficients emerges. The physical meanings of these material properties is determined by analyzing previous results obtained from numerical simulations of MCT for compressible and incompressible flows. The implications for the physics underlying the MCT governing equations will also be discussed. This material is based upon work supported by the Air Force Office of Scientific Research under Award Number FA9550-17-1-0154.

[Morphological structure of rat epiphysis exposed to electromagnetic radiation from communication devices].

PubMed

Yashchenko, S G; Rybalko, S Yu

Pineal gland is one of the most important components of homeostasis - the supporting system of the body. It participates in the launch of stress responses, restriction of their development, prevention of adverse effects on the body. There was proved an impact of electromagnetic radiation on the epiphysis. However, morphological changes in the epiphysis under exposure to electromagnetic radiation of modern communication devices are studied not sufficiently. For the time present the population is daily exposed to electromagnetic radiation, including local irradiation on the brain. These date determined the task of this research - the study of the structure of rat pineal gland under the exposure to electromagnetic radiation from personal computers and mobile phones. These date determined the task of this research - the study of the structure of rat pineal gland under the exposure to electromagnetic radiation from personal computers and mobile phones. Performed transmission electron microscopy revealed signs of degeneration of dark and light pinealocytes. These signs were manifested in the development of a complex of general and specific morphological changes. There was revealed the appearance of signs of aging and depletion transmission electron microscopy both in light and dark pinealocytes. These signs were manifested in the accumulation of lipofuscin granules and electron-dense "brain sand", the disappearance of nucleoli, cytoplasm vacuolization and mitochondrial cristae enlightenment.

Structural Analysis Using Computer Based Methods

NASA Technical Reports Server (NTRS)

Dietz, Matthew R.

2013-01-01

The stiffness of a flex hose that will be used in the umbilical arms of the Space Launch Systems mobile launcher needed to be determined in order to properly qualify ground umbilical plate behavior during vehicle separation post T-0. This data is also necessary to properly size and design the motors used to retract the umbilical arms. Therefore an experiment was created to determine the stiffness of the hose. Before the test apparatus for the experiment could be built, the structure had to be analyzed to ensure it would not fail under given loading conditions. The design model was imported into the analysis software and optimized to decrease runtime while still providing accurate restlts and allow for seamless meshing. Areas exceeding the allowable stresses in the structure were located and modified before submitting the design for fabrication. In addition, a mock up of a deep space habitat and the support frame was designed and needed to be analyzed for structural integrity under different loading conditions. The load cases were provided by the customer and were applied to the structure after optimizing the geometry. Once again, weak points in the structure were located and recommended design changes were made to the customer and the process was repeated until the load conditions were met without exceeding the allowable stresses. After the stresses met the required factors of safety the designs were released for fabrication.

Measuring risky adolescent cycling behaviour.

PubMed

Feenstra, Hans; Ruiter, Robert A C; Schepers, Jan; Peters, Gjalt-Jorn; Kok, Gerjo

2011-09-01

Adolescents are at a greater risk of being involved in traffic accidents than most other age groups, even before they start driving cars. This article aims to determine the factor structure of a self-report questionnaire measuring adolescent risky cycling behaviour, the ACBQ (Adolescent Cycling Behaviour Questionnaire). The questionnaire's structure was based on the widely used Driver Behaviour Questionnaire (DBQ). A sample of secondary school students (N = 1749; age range: 13-18 years) filled out the questionnaire. Factor analysis revealed a three-factor structure underlying the questionnaire, which was confirmed on two equally large portions of the entire sample. These three underlying factors were identified as errors, common violations and exceptional violations. The ACBQ is a useful instrument for measuring adolescents' risky cycling behaviour.

Charging of Basic Structural Shapes in a Simulated Lunar Environment

NASA Technical Reports Server (NTRS)

Craven, P.; Schneider, T.; Vaughn, J.; Wang, J.; Polansky, J.

2012-01-01

In order to understand the effect of the charging environment on and around structures on the lunar surface, we have exposed basic structural shapes to electrons and Vacuum Ultra-Violet (VUV) radiation. The objects were, in separate runs, isolated, grounded, and placed on dielectric surfaces. In this presentation, the effects of electron energy, VUV flux, and sample orientation, on the charging of the objects will be examined. The potential of each of the object surfaces was monitored in order to determine the magnitude of the ram and wake effects under different orientations relative to the incoming beams (solar wind). This is a part of, and complementary to, the study of the group at USC under Dr. J. Wang, the purpose of which is to model the effects of the charging environment on structures on the lunar surface.

Bayesian peak picking for NMR spectra.

PubMed

Cheng, Yichen; Gao, Xin; Liang, Faming

2014-02-01

Protein structure determination is a very important topic in structural genomics, which helps people to understand varieties of biological functions such as protein-protein interactions, protein-DNA interactions and so on. Nowadays, nuclear magnetic resonance (NMR) has often been used to determine the three-dimensional structures of protein in vivo. This study aims to automate the peak picking step, the most important and tricky step in NMR structure determination. We propose to model the NMR spectrum by a mixture of bivariate Gaussian densities and use the stochastic approximation Monte Carlo algorithm as the computational tool to solve the problem. Under the Bayesian framework, the peak picking problem is casted as a variable selection problem. The proposed method can automatically distinguish true peaks from false ones without preprocessing the data. To the best of our knowledge, this is the first effort in the literature that tackles the peak picking problem for NMR spectrum data using Bayesian method. Copyright © 2013. Production and hosting by Elsevier Ltd.

Quantization of wave equations and hermitian structures in partial differential varieties

PubMed Central

Paneitz, S. M.; Segal, I. E.

1980-01-01

Sufficiently close to 0, the solution variety of a nonlinear relativistic wave equation—e.g., of the form □ϕ + m2ϕ + gϕp = 0—admits a canonical Lorentz-invariant hermitian structure, uniquely determined by the consideration that the action of the differential scattering transformation in each tangent space be unitary. Similar results apply to linear time-dependent equations or to equations in a curved asymptotically flat space-time. A close relation of the Riemannian structure to the determination of vacuum expectation values is developed and illustrated by an explicit determination of a perturbative 2-point function for the case of interaction arising from curvature. The theory underlying these developments is in part a generalization of that of M. G. Krein and collaborators concerning stability of differential equations in Hilbert space and in part a precise relation between the unitarization of given symplectic linear actions and their full probabilistic quantization. The unique causal structure in the infinite symplectic group is instrumental in these developments. PMID:16592923

In-process, non-destructive multimodal dynamic testing of high-speed composite rotors

NASA Astrophysics Data System (ADS)

Kuschmierz, Robert; Filippatos, Angelos; Langkamp, Albert; Hufenbach, Werner; Czarske, Jürgern W.; Fischer, Andreas

2014-03-01

Fibre reinforced plastic (FRP) rotors are lightweight and offer great perspectives in high-speed applications such as turbo machinery. Currently, novel rotor structures and materials are investigated for the purpose of increasing machine efficiency, lifetime and loading limits. Due to complex rotor structures, high anisotropy and non-linear behavior of FRP under dynamic loads, an in-process measurement system is necessary to monitor and to investigate the evolution of damages under real operation conditions. A non-invasive, optical laser Doppler distance sensor measurement system is applied to determine the biaxial deformation of a bladed FRP rotor with micron uncertainty as well as the tangential blade vibrations at surface speeds above 300 m/s. The laser Doppler distance sensor is applicable under vacuum conditions. Measurements at varying loading conditions are used to determine elastic and plastic deformations. Furthermore they allow to determine hysteresis, fatigue, Eigenfrequency shifts and loading limits. The deformation measurements show a highly anisotropic and nonlinear behavior and offer a deeper understanding of the damage evolution in FRP rotors. The experimental results are used to validate and to calibrate a simulation model of the deformation. The simulation combines finite element analysis and a damage mechanics model. The combination of simulation and measurement system enables the monitoring and prediction of damage evolutions of FRP rotors in process.

Relation between native ensembles and experimental structures of proteins

PubMed Central

Best, Robert B.; Lindorff-Larsen, Kresten; DePristo, Mark A.; Vendruscolo, Michele

2006-01-01

Different experimental structures of the same protein or of proteins with high sequence similarity contain many small variations. Here we construct ensembles of “high-sequence similarity Protein Data Bank” (HSP) structures and consider the extent to which such ensembles represent the structural heterogeneity of the native state in solution. We find that different NMR measurements probing structure and dynamics of given proteins in solution, including order parameters, scalar couplings, and residual dipolar couplings, are remarkably well reproduced by their respective high-sequence similarity Protein Data Bank ensembles; moreover, we show that the effects of uncertainties in structure determination are insufficient to explain the results. These results highlight the importance of accounting for native-state protein dynamics in making comparisons with ensemble-averaged experimental data and suggest that even a modest number of structures of a protein determined under different conditions, or with small variations in sequence, capture a representative subset of the true native-state ensemble. PMID:16829580

Overcoming barriers to membrane protein structure determination.

PubMed

Bill, Roslyn M; Henderson, Peter J F; Iwata, So; Kunji, Edmund R S; Michel, Hartmut; Neutze, Richard; Newstead, Simon; Poolman, Bert; Tate, Christopher G; Vogel, Horst

2011-04-01

After decades of slow progress, the pace of research on membrane protein structures is beginning to quicken thanks to various improvements in technology, including protein engineering and microfocus X-ray diffraction. Here we review these developments and, where possible, highlight generic new approaches to solving membrane protein structures based on recent technological advances. Rational approaches to overcoming the bottlenecks in the field are urgently required as membrane proteins, which typically comprise ~30% of the proteomes of organisms, are dramatically under-represented in the structural database of the Protein Data Bank.

Ab initio calculations of the elastic and thermodynamic properties of gold under pressure

NASA Astrophysics Data System (ADS)

Smirnov, N. A.

2017-03-01

The paper presents first-principles FP-LMTO calculations on the relative stability of fcc, bcc, hcp and dhcp gold under pressure. They were done in local density approximation (LDA), as well as in generalized gradient approximation (GGA) with and without spin-orbit interaction. Phonon spectra for the considered gold structures were obtained from LDA calculations within linear response theory and the contribution of lattice vibrations to the free energy of the system was determined in quasiharmonic approximation. Our thorough adjustment of FP-LMTO internal parameters (linearization and tail energies, the MT-sphere radius) helped us to obtain results that agree well with the available experimental phase relation Dubrovinsky et al (2007 Phys. Rev. Lett. 98 045503) between fcc and hcp structures of gold under pressure. The calculations suggest that gold compressed at room temperature successively undergoes the following structural changes: fcc\\to hcp\\to bcc . The paper also presents the calculated elastic constants of fcc, bcc and hcp Au, the principal Hugoniot and the melting curve. Calculated results were used to construct the PT-diagram which describes the relative stability of the gold structures under study up to 500 GPa.

Ab initio calculations of the elastic and thermodynamic properties of gold under pressure.

PubMed

Smirnov, N A

2017-03-15

The paper presents first-principles FP-LMTO calculations on the relative stability of fcc, bcc, hcp and dhcp gold under pressure. They were done in local density approximation (LDA), as well as in generalized gradient approximation (GGA) with and without spin-orbit interaction. Phonon spectra for the considered gold structures were obtained from LDA calculations within linear response theory and the contribution of lattice vibrations to the free energy of the system was determined in quasiharmonic approximation. Our thorough adjustment of FP-LMTO internal parameters (linearization and tail energies, the MT-sphere radius) helped us to obtain results that agree well with the available experimental phase relation Dubrovinsky et al (2007 Phys. Rev. Lett. 98 045503) between fcc and hcp structures of gold under pressure. The calculations suggest that gold compressed at room temperature successively undergoes the following structural changes: [Formula: see text]. The paper also presents the calculated elastic constants of fcc, bcc and hcp Au, the principal Hugoniot and the melting curve. Calculated results were used to construct the PT-diagram which describes the relative stability of the gold structures under study up to 500 GPa.

Naval Research Reviews. Volume 35, Number 3,

DTIC Science & Technology

1983-01-01

are under way that deal wave structure, to determine the shock oscillation properties . with turbulent mixing and combustion in airbreathing systems...article are perimental and theoretical means were used to determine the concerned with combustion instability in liquid fuel ramjet relative importance...together, and it imparts mechanical properties to the mixture. Additives are used to adjust the chemical, physical, and explosive properties of the

Mycorrhizas and soil ecosystem function of co-existing woody vegetation islands at the alpine tree line.

PubMed

Wang, Lixia; Otgonsuren, Burenjargal; Godbold, Douglas L

2017-01-01

Picea abies , Pinus mugo and Rhododendron ferrugineum co-exist at the alpine tree line, and can have different mycorrhizal communities. The activity and diversity of mycorrhizal fungi are considered to be important factors in regulation of soil function. At a tree line site and a lower elevation site in the Austrian Alps, the community structure of ectomycorrhiza on Picea abies and Pinus mugo was determined. The activity of surface enzymes was determined on ectomycorrhizal and ericoid mycorrhizal roots. In soils, the activity of a range of enzymes, nitrogen (N) mineralization and biomass decomposition were determined. The community structure of the ectomycorrhizal community of Picea abies and Pinus mugo differed strongly, but the average activity of surface enzymes of the ectomycorrhizal communities was similar. A lower root surface enzyme activity was determined on Rhododendron ferrugineum . Soil N-mineralization under Rhododendron ferrugineum was significantly lower than under Picea abies and Pinus mugo . In soil, the activity of a range of enzymes did not differ at the tree line but differed between the tree line and the lower elevation sites. The different ectomycorrhizal communities on Picea abies and Pinus mugo and ericoid mycorrhizas on Rhododendron ferrugineum support similar ecosystem functions in soil.

Thermal/structural analysis of a transpiration cooled nozzle

NASA Technical Reports Server (NTRS)

Gregory, Peyton B.; Thompson, Jon E.; Babcock, Dale A.; Gray, Carl E., Jr.; Mouring, Chris A.

1992-01-01

The 8-foot High Temperature Tunnel (HTT) at LaRC is a combustion driven, high enthalpy blow down wind tunnel. In Mar. 1991, during check out of the transpiration cooled nozzle, pieces of platelets were found in the tunnel test section. It was determined that incorrect tolerancing between the platelets and the housing was the primary cause of the platelet failure. An analysis was performed to determine the tolerance layout between the platelets and the housing to meet the structural and performance criteria under a range of thermal, pressure, and bolt preload conditions. Three recommendations resulted as a product of this analysis.

The emerging role of native mass spectrometry in characterizing the structure and dynamics of macromolecular complexes

PubMed Central

Boeri Erba, Elisabetta; Petosa, Carlo

2015-01-01

Mass spectrometry (MS) is a powerful tool for determining the mass of biomolecules with high accuracy and sensitivity. MS performed under so-called “native conditions” (native MS) can be used to determine the mass of biomolecules that associate noncovalently. Here we review the application of native MS to the study of protein−ligand interactions and its emerging role in elucidating the structure of macromolecular assemblies, including soluble and membrane protein complexes. Moreover, we discuss strategies aimed at determining the stoichiometry and topology of subunits by inducing partial dissociation of the holo-complex. We also survey recent developments in "native top-down MS", an approach based on Fourier Transform MS, whereby covalent bonds are broken without disrupting non-covalent interactions. Given recent progress, native MS is anticipated to play an increasingly important role for researchers interested in the structure of macromolecular complexes. PMID:25676284

Fault Current Distribution and Pole Earth Potential Rise (EPR) Under Substation Fault

NASA Astrophysics Data System (ADS)

Nnassereddine, M.; Rizk, J.; Hellany, A.; Nagrial, M.

2013-09-01

New high-voltage (HV) substations are fed by transmission lines. The position of these lines necessitates earthing design to ensure safety compliance of the system. Conductive structures such as steel or concrete poles are widely used in HV transmission mains. The earth potential rise (EPR) generated by a fault at the substation could result in an unsafe condition. This article discusses EPR based on substation fault. The pole EPR assessment under substation fault is assessed with and without mutual impedance consideration. Split factor determination with and without the mutual impedance of the line is also discussed. Furthermore, a simplified formula to compute the pole grid current under substation fault is included. Also, it includes the introduction of the n factor which determines the number of poles that required earthing assessments under substation fault. A case study is shown.

Effects of mass variation on structures of differentially rotating polytropic stars

NASA Astrophysics Data System (ADS)

Kumar, Sunil; Saini, Seema; Singh, Kamal Krishan

2018-07-01

A method is proposed for determining equilibrium structures and various physical parameters of differentially rotating polytropic models of stars, taking into account the effect of mass variation inside the star and on its equipotential surfaces. The law of differential rotation has been assumed to be the form of ω2(s) =b1 +b2s2 +b3s4 . The proposed method utilizes the averaging approach of Kippenhahn and Thomas and concepts of Roche-equipotential to incorporate the effects of differential rotation on the equilibrium structures of polytropic stellar models. Mathematical expressions of determining the equipotential surfaces, volume, surface area and other physical parameters are also obtained under the effects of mass variation inside the stars. Some significant conclusions are also drawn.

Three-dimensional structure of phosphoribosyl pyrophosphate synthetase from E. coli at 2.71 Å resolution

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

Timofeev, V. I., E-mail: inna@ns.crys.ras.ru, E-mail: tostars@mail.ru, E-mail: ugama@yandex.ru; Abramchik, Yu. A.; Zhukhlistova, N. E.

2016-01-15

Phosphoribosyl pyrophosphate synthetase from Escherichia coli was cloned, purified, and crystallized. Single crystals of the enzyme were grown under microgravity. The X-ray diffraction data set was collected at the Spring-8 synchrotron facility and used to determine the three-dimensional structure of the enzyme by the molecular-replacement method at 2.71 Å resolution. The active and regulatory sites in the molecule of E. coli phosphoribosyl pyrophosphate synthetase were revealed by comparison with the homologous protein from Bacillus subtilis, the structure of which was determined in a complex with functional ligands. The conformations of polypeptide-chain fragments surrounding and composing the active and regulatory sitesmore » were shown to be identical in both proteins.« less

Failure mechanisms in energy-absorbing composite structures

NASA Astrophysics Data System (ADS)

Johnson, Alastair F.; David, Matthew

2010-11-01

Quasi-static tests are described for determination of the energy-absorption properties of composite crash energy-absorbing segment elements under axial loads. Detailed computer tomography scans of failed specimens were used to identify local compression crush failure mechanisms at the crush front. These mechanisms are important for selecting composite materials for energy-absorbing structures, such as helicopter and aircraft sub-floors. Finite element models of the failure processes are described that could be the basis for materials selection and future design procedures for crashworthy structures.

Structural Margins Assessment Approach

NASA Technical Reports Server (NTRS)

Ryan, Robert S.

1988-01-01

A general approach to the structural design and verification used to determine the structural margins of the space vehicle elements under Marshall Space Flight Center (MSFC) management is described. The Space Shuttle results and organization will be used as illustrations for techniques discussed. Given also are: (1) the system analyses performed or to be performed by, and (2) element analyses performed by MSFC and its contractors. Analysis approaches and their verification will be addressed. The Shuttle procedures are general in nature and apply to other than Shuttle space vehicles.

Transient/structural analysis of a combustor under explosive loads

NASA Technical Reports Server (NTRS)

Gregory, Peyton B.; Holland, Anne D.

1992-01-01

The 8-Foot High Temperature Tunnel (HTT) at NASA Langley Research Center is a combustion-driven blow-down wind tunnel. A major potential failure mode that was considered during the combustor redesign was the possibility of a deflagration and/or detonation in the combustor. If a main burner flame-out were to occur, then unburned fuel gases could accumulate and, if reignited, an explosion could occur. An analysis has been performed to determine the safe operating limits of the combustor under transient explosive loads. The failure criteria was defined and the failure mechanisms were determined for both peak pressures and differential pressure loadings. An overview of the gas dynamics analysis was given. A finite element model was constructed to evaluate 13 transient load cases. The sensitivity of the structure to the frequency content of the transient loading was assessed. In addition, two closed form dynamic analyses were conducted to verify the finite element analysis. It was determined that the differential pressure load or thrust load was the critical load mechanism and that the nozzle is the weak link in the combustor system.

33 CFR 148.400 - What does this subpart do?

Code of Federal Regulations, 2014 CFR

2014-07-01

...) Detailed studies of the topographic and geologic structure of the ocean bottom to determine its ability to... environmental analysis required under § 148.105 of this part. [USCG-1998-3884, 71 FR 57651, Sept. 29, 2006, as...

33 CFR 148.400 - What does this subpart do?

Code of Federal Regulations, 2013 CFR

2013-07-01

...) Detailed studies of the topographic and geologic structure of the ocean bottom to determine its ability to... environmental analysis required under § 148.105 of this part. [USCG-1998-3884, 71 FR 57651, Sept. 29, 2006, as...

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.

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

Gati, Cornelius; Oberthuer, Dominik; Yefanov, Oleksandr

To understand how molecules function in biological systems, new methods are required to obtain atomic resolution structures from biological material under physiological conditions. Intense femtosecond-duration pulses from X-ray free-electron lasers (XFELs) can outrun most damage processes, vastly increasing the tolerable dose before the specimen is destroyed. This in turn allows structure determination from crystals much smaller and more radiation sensitive than previously considered possible, allowing data collection from room temperature structures and avoiding structural changes due to cooling. Regardless, high-resolution structures obtained from XFEL data mostly use crystals far larger than 1 μm3 in volume, whereas the X-ray beam ismore » often attenuated to protect the detector from damage caused by intense Bragg spots. Here, we describe the 2 Å resolution structure of native nanocrystalline granulovirus occlusion bodies (OBs) that are less than 0.016 μm3 in volume using the full power of the Linac Coherent Light Source (LCLS) and a dose up to 1.3 GGy per crystal. The crystalline shell of granulovirus OBs consists, on average, of about 9,000 unit cells, representing the smallest protein crystals to yield a high-resolution structure by X-ray crystallography to date. The XFEL structure shows little to no evidence of radiation damage and is more complete than a model determined using synchrotron data from recombinantly produced, much larger, cryocooled granulovirus granulin microcrystals. Furthermore, our measurements suggest that it should be possible, under ideal experimental conditions, to obtain data from protein crystals with only 100 unit cells in volume using currently available XFELs and suggest that single-molecule imaging of individual biomolecules could almost be within reach.« less

Structural consequences of metallothionein dimerization: solution structure of the isolated Cd4-alpha-domain and comparison with the holoprotein dimer.

PubMed

Ejnik, John W; Muñoz, Amalia; DeRose, Eugene; Shaw, C Frank; Petering, David H

2003-07-22

The NMR determination of the structure of Cd(7)-metallothionein was done previously using a relatively large protein concentration that favors dimer formation. The reactivity of the protein is also affected under this condition. To examine the influence of protein concentration on metallothionein conformation, the isolated Cd(4)-alpha-domain was prepared from rabbit metallothionein-2 (MT 2), and its three-dimensional structure was determined by heteronuclear, (1)H-(111)Cd, and homonuclear, (1)H-(1)H NMR, correlation experiments. The three-dimensional structure was refined using distance and angle constraints derived from these two-dimensional NMR data sets and a distance geometry/simulated annealing protocol. The backbone superposition of the alpha-domain from rabbit holoprotein Cd(7)-MT 2 and the isolated rabbit Cd(4)-alpha was measured at a RMSD of 2.0 A. Nevertheless, the conformations of the two Cd-thiolate clusters were distinctly different at two of the cadmium centers. In addition, solvent access to the sulfhydryl ligands of the isolated Cd(4)-alpha cluster was 130% larger due to this small change in cluster geometry. To probe whether these differences were an artifact of the structure calculation, the Cd(4)-alpha-domain structure in rabbit Cd(7)-MT 2 was redetermined, using the previously defined set of NOEs and the present calculation protocol. All calculations employed the same ionic radius for Cd(2+) and same cadmium-thiolate bond distance. The newly calculated structure matched the original with an RMSD of 1.24 A. It is hypothesized that differences in the two alpha-domain structures result from a perturbation of the holoprotein structure because of head-to-tail dimerization under the conditions of the NMR experiments.

Predictive modelling of flow in a two-dimensional intermediate-scale, heterogeneous porous media

USGS Publications Warehouse

Barth, Gilbert R.; Hill, M.C.; Illangasekare, T.H.; Rajaram, H.

2000-01-01

To better understand the role of sedimentary structures in flow through porous media, and to determine how small-scale laboratory-measured values of hydraulic conductivity relate to in situ values this work deterministically examines flow through simple, artificial structures constructed for a series of intermediate-scale (10 m long), two-dimensional, heterogeneous, laboratory experiments. Nonlinear regression was used to determine optimal values of in situ hydraulic conductivity, which were compared to laboratory-measured values. Despite explicit numerical representation of the heterogeneity, the optimized values were generally greater than the laboratory-measured values. Discrepancies between measured and optimal values varied depending on the sand sieve size, but their contribution to error in the predicted flow was fairly consistent for all sands. Results indicate that, even under these controlled circumstances, laboratory-measured values of hydraulic conductivity need to be applied to models cautiously.To better understand the role of sedimentary structures in flow through porous media, and to determine how small-scale laboratory-measured values of hydraulic conductivity relate to in situ values this work deterministically examines flow through simple, artificial structures constructed for a series of intermediate-scale (10 m long), two-dimensional, heterogeneous, laboratory experiments. Nonlinear regression was used to determine optimal values of in situ hydraulic conductivity, which were compared to laboratory-measured values. Despite explicit numerical representation of the heterogeneity, the optimized values were generally greater than the laboratory-measured values. Discrepancies between measured and optimal values varied depending on the sand sieve size, but their contribution to error in the predicted flow was fairly consistent for all sands. Results indicate that, even under these controlled circumstances, laboratory-measured values of hydraulic conductivity need to be applied to models cautiously.

Theoretical and material studies on thin-film electroluminescent devices

NASA Technical Reports Server (NTRS)

Summers, C. J.; Brennan, K. F.

1986-01-01

A theoretical study of resonant tunneling in multilayered heterostructures is presented based on an exact solution of the Schroedinger equation under the application of a constant electric field. By use of the transfer matrix approach, the transmissivity of the structure is determined as a function of the incident electron energy. The approach presented is easily extended to many layer structures where it is more accurate than other existing transfer matrix or WKB models. The transmission resonances are compared to the bound state energies calculated for a finite square well under bias using either an asymmetric square well model or the exact solution of an infinite square well under the application of an electric field. The results show good agreement with other existing models as well as with the bound state energies. The calculations were then applied to a new superlattice structure, the variablly spaced superlattice energy filter, (VSSEP) which is designed such that under bias the spatial quantization levels fully align. Based on these calculations, a new class of resonant tunneling superlattice devices can be designed.

Ab initio phasing by molecular averaging in real space with new criteria: application to structure determination of a betanodavirus.

PubMed

Yoshimura, Masato; Chen, Nai Chi; Guan, Hong Hsiang; Chuankhayan, Phimonphan; Lin, Chien Chih; Nakagawa, Atsushi; Chen, Chun Jung

2016-07-01

Molecular averaging, including noncrystallographic symmetry (NCS) averaging, is a powerful method for ab initio phase determination and phase improvement. Applications of the cross-crystal averaging (CCA) method have been shown to be effective for phase improvement after initial phasing by molecular replacement, isomorphous replacement, anomalous dispersion or combinations of these methods. Here, a two-step process for phase determination in the X-ray structural analysis of a new coat protein from a betanodavirus, Grouper nervous necrosis virus, is described in detail. The first step is ab initio structure determination of the T = 3 icosahedral virus-like particle using NCS averaging (NCSA). The second step involves structure determination of the protrusion domain of the viral molecule using cross-crystal averaging. In this method, molecular averaging and solvent flattening constrain the electron density in real space. To quantify these constraints, a new, simple and general indicator, free fraction (ff), is introduced, where ff is defined as the ratio of the volume of the electron density that is freely changed to the total volume of the crystal unit cell. This indicator is useful and effective to evaluate the strengths of both NCSA and CCA. Under the condition that a mask (envelope) covers the target molecule well, an ff value of less than 0.1, as a new rule of thumb, gives sufficient phasing power for the successful construction of new structures.

Resistivity and Seismic Surface Wave Tomography Results for the Nevşehir Kale Region: Cappadocia, Turkey

NASA Astrophysics Data System (ADS)

Coşkun, Nart; Çakır, Özcan; Erduran, Murat; Arif Kutlu, Yusuf

2014-05-01

The Nevşehir Kale region located in the middle of Cappadocia with approximately cone shape is investigated for existence of an underground city using the geophysical methods of electrical resistivity and seismic surface wave tomography together. Underground cities are generally known to exist in Cappadocia. The current study has obtained important clues that there may be another one under the Nevşehir Kale region. Two-dimensional resistivity and seismic profiles approximately 4-km long surrounding the Nevşehir Kale are measured to determine the distribution of electrical resistivities and seismic velocities under the profiles. Several high resistivity anomalies with a depth range 8-20 m are discovered to associate with a systematic void structure beneath the region. Because of the high resolution resistivity measurement system currently employed we were able to isolate the void structure from the embedding structure. Low seismic velocity zones associated with the high resistivity depths are also discovered. Using three-dimensional visualization techniques we show the extension of the void structure under the measured profiles.

XRD and XAS structural study of CuAlO2 under high pressure.

PubMed

Pellicer-Porres, J; Segura, A; Ferrer-Roca, Ch; Polian, A; Munsch, P; Kim, D

2013-03-20

We present the results of x-ray diffraction and x-ray absorption spectroscopy experiments in CuAlO(2) under high pressure. We discuss the polarization dependence of the x-ray absorption near-edge structure at the Cu K-edge. XRD under high pressure evidences anisotropic compression, the a-axis being more compressible than the c-axis. EXAFS yields the copper-oxygen bond length, from which the only internal parameter of the delafossite structure is deduced. The combination of anisotropic compression and the internal parameter decrease results in a regularization of the AlO(6) octahedra. The anisotropic compression is related to the chemical trends observed in the lattice parameters when Al is substituted by other trivalent cations. Both experiments evidence the existence of an irreversible phase transition that clearly manifests at 35 ± 2 GPa. The structure of the high-pressure polymorph could not be determined, but it implies a change of the Cu environment, which remains anisotropic. Precursor effects are observed from the lowest pressures, which are possibly related to crystal breaking at a submicroscopic scale with partial reorientation of the crystallites.

XRD and XAS structural study of CuAlO2 under high pressure

NASA Astrophysics Data System (ADS)

Pellicer-Porres, J.; Segura, A.; Ferrer-Roca, Ch; Polian, A.; Munsch, P.; Kim, D.

2013-03-01

We present the results of x-ray diffraction and x-ray absorption spectroscopy experiments in CuAlO2 under high pressure. We discuss the polarization dependence of the x-ray absorption near-edge structure at the Cu K-edge. XRD under high pressure evidences anisotropic compression, the a-axis being more compressible than the c-axis. EXAFS yields the copper-oxygen bond length, from which the only internal parameter of the delafossite structure is deduced. The combination of anisotropic compression and the internal parameter decrease results in a regularization of the AlO6 octahedra. The anisotropic compression is related to the chemical trends observed in the lattice parameters when Al is substituted by other trivalent cations. Both experiments evidence the existence of an irreversible phase transition that clearly manifests at 35 ± 2 GPa. The structure of the high-pressure polymorph could not be determined, but it implies a change of the Cu environment, which remains anisotropic. Precursor effects are observed from the lowest pressures, which are possibly related to crystal breaking at a submicroscopic scale with partial reorientation of the crystallites.

Vibrations and structureborne noise in space station

NASA Technical Reports Server (NTRS)

Vaicaitis, R.; Lyrintzis, C. S.; Bofilios, D. A.

1987-01-01

Analytical models were developed to predict vibrations and structureborne noise generation of cylindrical and rectangular acoustic enclosures. These models are then used to determine structural vibration levels and interior noise to random point input forces. The guidelines developed could provide preliminary information on acoustical and vibrational environments in space station habitability modules under orbital operations. The structural models include single wall monocoque shell, double wall shell, stiffened orthotropic shell, descretely stiffened flat panels, and a coupled system composed of a cantilever beam structure and a stiffened sidewall. Aluminum and fiber reinforced composite materials are considered for single and double wall shells. The end caps of the cylindrical enclosures are modeled either as single or double wall circular plates. Sound generation in the interior space is calculated by coupling the structural vibrations to the acoustic field in the enclosure. Modal methods and transfer matrix techniques are used to obtain structural vibrations. Parametric studies are performed to determine the sensitivity of interior noise environment to changes in input, geometric and structural conditions.

High-pressure protein crystallography of hen egg-white lysozyme

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

Yamada, Hiroyuki; Nagae, Takayuki; Watanabe, Nobuhisa, E-mail: nobuhisa@nagoya-u.jp

The crystal structure of hen egg-white lysozyme (HEWL) was analyzed under pressures of up to 950 MPa. The high pressure modified the conformation of the molecule and induced a novel phase transition in the tetragonal crystal of HEWL. Crystal structures of hen egg-white lysozyme (HEWL) determined under pressures ranging from ambient pressure to 950 MPa are presented. From 0.1 to 710 MPa, the molecular and internal cavity volumes are monotonically compressed. However, from 710 to 890 MPa the internal cavity volume remains almost constant. Moreover, as the pressure increases to 950 MPa, the tetragonal crystal of HEWL undergoes a phasemore » transition from P4{sub 3}2{sub 1}2 to P4{sub 3}. Under high pressure, the crystal structure of the enzyme undergoes several local and global changes accompanied by changes in hydration structure. For example, water molecules penetrate into an internal cavity neighbouring the active site and induce an alternate conformation of one of the catalytic residues, Glu35. These phenomena have not been detected by conventional X-ray crystal structure analysis and might play an important role in the catalytic activity of HEWL.« less

Continuum Theory of Retroviral Capsids

NASA Astrophysics Data System (ADS)

Nguyen, T. T.; Bruinsma, R. F.; Gelbart, W. M.

2006-02-01

We present a self-assembly phase diagram for the shape of retroviral capsids, based on continuum elasticity theory. The spontaneous curvature of the capsid proteins drives a weakly first-order transition from spherical to spherocylindrical shapes. The conical capsid shape which characterizes the HIV-1 retrovirus is never stable under unconstrained energy minimization. Only under conditions of fixed volume and/or fixed spanning length can the conical shape be a minimum energy structure. Our results indicate that, unlike the capsids of small viruses, retrovirus capsids are not uniquely determined by the molecular structure of the constituent proteins but depend in an essential way on physical constraints present during assembly.

Crush analysis of the foam-filled bitubal circular tube under oblique impact

NASA Astrophysics Data System (ADS)

Djamaluddin, F.; Abdullah, S.; Arrifin, A. K.; Nopiah, Z. M.

2018-02-01

This paper presents crashworthiness analysis of bitubal cylindrical tubes under different impact angular. The numerical solution of double cylindrical tubes are determined by finite element analysis (FEA). Moreover, the structure was impacted by mass block as impactor respect to longitudinal direction of the tubes. The model of structure was developed by non-linear ABAQUS sofware with variations of load angle and dimensions of tube. The outcome of this study is the respons parameters such as the peak crusing force (PCF), energy absorption (EA) and specific energy absorption (SEA), thus it can be expected this tube as the great energy absorber.

Characterizing species at risk. II: Using Bayesian belief networks as decision support tools to determine species conservation categories under the Northwest Forest Plan.

Treesearch

B.G. Marcot; P.A. Hohenlohe; S. Morey; R. Holmes; R. Molina; M.C. Turley; M.H. Huff; J.A. Laurence

2006-01-01

We developed decision-aiding models as Bayesian belief networks (BBNs) that represented evaluation guidelines used to determine the appropriate conservation of hundreds of potentially rare species on federally-administered lands in the Pacific Northwest United States. The models were used in a structured assessment and paneling procedure as part of an adaptive...

Insights on the origin of the Tb5Ge4 magnetocaloric effect

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

Belo, J. H.; Barbosa, M. B.; Pires, A. L.

2017-05-01

In this report the magnetic, atomic structures and spin-lattice coupling have been thoroughly studied through high magnetic field magnetometry, Synchrotron X-ray diffraction under applied magnetic field and magnetostriction measurements in the Tb5Ge4 compounds. A field induced phase transition from an antiferromagnetic towards a ferromagnetic ordering was confirmed but with absence of structural transformation. This absence has been confirmed experimentally through synchrotron x-ray diffraction under applied field (up to 30 T). Moreover, this absence was explained via a thermodynamic free energy model: first principles calculations determined a large energy gap (ΔE=0.65 eV) between the two possible structures, O(I) and O(II). Frommore » magnetic and structural properties, a H-T phase diagram has been proposed for Tb5Ge4. Finally it was observed a large magnetostriction (up to 600 ppm) induced by ΔH=7 T.« less

Experimental and Numerical Analysis of Structural Acousticcontrol Interior Noise Reduction

NASA Technical Reports Server (NTRS)

Mei, Chuh; Bevan, Jeffrey S.

1999-01-01

The research results contained in this technical report were performed under the NASA grant entitled "Experimental and Numerical Structural Acoustic Control for Interior Noise Reduction". The report is based essentially on partial progress of the Ph.D. dissertation prepared by Jeffrey S. Bevan under direct guidance of Dr. Chuh Mei. The document presents a finite element formulation and control of sound radiated from cylindrical panels embedded with piezoceramic actuators. The extended MIN6 shallow shell element is fully electrical-structural coupled. A piezoelectric modal actuator participation (PMAP) is defined which indicates the actuator performance to each of the offending modes. Genetic algorithm is also employed to validate the sensor and actuator locations determined by the PMAP criteria. The work was conducted at the Department of Aerospace Engineering, Old Dominion University. Mr. Travis L. Turner, Structural Acoustics Branch, NASA Langley Research Center is the technical monitor.

Influence of Ti Content on the Partial Oxidation of TixFeCoNi Thin Films in Vacuum Annealing

PubMed Central

Yang, Ya-Chu; Yeh, Jien-Wei; Tsau, Chun-Huei

2017-01-01

This study investigated the effects of Ti content and vacuum annealing on the microstructure evolution of TixFeCoNi (x = 0, 0.5, and 1) thin films and the underlying mechanisms. The as-deposited thin film transformed from an FCC (face center cubic) structure at x = 0 into an amorphous structure at x = 1, which can be explained by determining topological instability and a hard ball model. After annealing was performed at 1000 °C for 30 min, the films presented a layered structure comprising metal solid solutions and oxygen-deficient oxides, which can be major attributed to oxygen traces in the vacuum furnace. Different Ti contents provided various phase separation and layered structures. The underlying mechanism is mainly related to the competition among possible oxides in terms of free energy production at 1000 °C. PMID:28953244

Cell-free protein synthesis for structure determination by X-ray crystallography.

PubMed

Watanabe, Miki; Miyazono, Ken-ichi; Tanokura, Masaru; Sawasaki, Tatsuya; Endo, Yaeta; Kobayashi, Ichizo

2010-01-01

Structure determination has been difficult for those proteins that are toxic to the cells and cannot be prepared in a large amount in vivo. These proteins, even when biologically very interesting, tend to be left uncharacterized in the structural genomics projects. Their cell-free synthesis can bypass the toxicity problem. Among the various cell-free systems, the wheat-germ-based system is of special interest due to the following points: (1) Because the gene is placed under a plant translational signal, its toxic expression in a bacterial host is reduced. (2) It has only little codon preference and, especially, little discrimination between methionine and selenomethionine (SeMet), which allows easy preparation of selenomethionylated proteins for crystal structure determination by SAD and MAD methods. (3) Translation is uncoupled from transcription, so that the toxicity of the translation product on DNA and its transcription, if any, can be bypassed. We have shown that the wheat-germ-based cell-free protein synthesis is useful for X-ray crystallography of one of the 4-bp cutter restriction enzymes, which are expected to be very toxic to all forms of cells retaining the genome. Our report on its structure represents the first report of structure determination by X-ray crystallography using protein overexpressed with the wheat-germ-based cell-free protein expression system. This will be a method of choice for cytotoxic proteins when its cost is not a problem. Its use will become popular when the crystal structure determination technology has evolved to require only a tiny amount of protein.

Modeling Structure and Dynamics of Protein Complexes with SAXS Profiles

PubMed Central

Schneidman-Duhovny, Dina; Hammel, Michal

2018-01-01

Small-angle X-ray scattering (SAXS) is an increasingly common and useful technique for structural characterization of molecules in solution. A SAXS experiment determines the scattering intensity of a molecule as a function of spatial frequency, termed SAXS profile. SAXS profiles can be utilized in a variety of molecular modeling applications, such as comparing solution and crystal structures, structural characterization of flexible proteins, assembly of multi-protein complexes, and modeling of missing regions in the high-resolution structure. Here, we describe protocols for modeling atomic structures based on SAXS profiles. The first protocol is for comparing solution and crystal structures including modeling of missing regions and determination of the oligomeric state. The second protocol performs multi-state modeling by finding a set of conformations and their weights that fit the SAXS profile starting from a single-input structure. The third protocol is for protein-protein docking based on the SAXS profile of the complex. We describe the underlying software, followed by demonstrating their application on interleukin 33 (IL33) with its primary receptor ST2 and DNA ligase IV-XRCC4 complex. PMID:29605933

Three-Dimensional Structures Reveal Multiple ADP/ATP Binding Modes

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

C Simmons; C Magee; D Smith

The creation of synthetic enzymes with predefined functions represents a major challenge in future synthetic biology applications. Here, we describe six structures of de novo proteins that have been determined using protein crystallography to address how simple enzymes perform catalysis. Three structures are of a protein, DX, selected for its stability and ability to tightly bind ATP. Despite the addition of ATP to the crystallization conditions, the presence of a bound but distorted ATP was found only under excess ATP conditions, with ADP being present under equimolar conditions or when crystallized for a prolonged period of time. A bound ADPmore » cofactor was evident when Asp was substituted for Val at residue 65, but ATP in a linear configuration is present when Phe was substituted for Tyr at residue 43. These new structures complement previously determined structures of DX and the protein with the Phe 43 to Tyr substitution [Simmons, C. R., et al. (2009) ACS Chem. Biol. 4, 649-658] and together demonstrate the multiple ADP/ATP binding modes from which a model emerges in which the DX protein binds ATP in a configuration that represents a transitional state for the catalysis of ATP to ADP through a slow, metal-free reaction capable of multiple turnovers. This unusual observation suggests that design-free methods can be used to generate novel protein scaffolds that are tailor-made for catalysis.« less

Structural integrity assessment and stress measurement of chasnupp-1 fuel assembly skeleton: under tensile loading condition

NASA Astrophysics Data System (ADS)

Waseem; Siddiqui, Ashfaq Ahmad; Murtaza, Ghulam; Maqbool, Abu Baker

2017-12-01

Fuel assembly (FA) structure without fuel rods is called FA skeleton which is a long and flexible structure. This study has been made in an attempt to find the structural integrity of the Chashma Nuclear power plant-1 FA skeleton at room temperature. The finite element (FE) analysis has been performed using ANSYS, in order to determine the elongation of the FA skeleton as well as the location of max. stress and stresses developed in axial direction under tensile load of 9800 N or 2 g being the FA handling or lifting load [Y. Zhang et al., Fuel Assembly Design Report, SNERDI, China, 1994]. The FE model of grids, guide thimbles with dash-pots and flow holes has been developed using Shell 181. It has been observed that FA skeleton elongation values obtained through FE analysis and experiment are comparable and show linear behaviors. Moreover, the values of stresses obtained at different locations of the guide thimbles are also comparable with the stress values of the experiment determined at the same locations through strain gauges. Therefore, validation of the FE methodology is confirmed. The values of stresses are less than the design limit of the materials used for the grid and the guide thimble. Therefore, the structural integrity criterion of CHASNUPP-1 FA skeleton is fulfilled safely.

Optical hysteresis in SPR structures with amorphous As2S3 film under low-power laser irradiation

NASA Astrophysics Data System (ADS)

Stafe, M.; Popescu, A. A.; Savastru, D.; Negutu, C.; Vasile, G.; Mihailescu, M.; Ducariu, A.; Savu, V.; Tenciu, D.; Miclos, S.; Baschir, L.; Verlan, V. V.; Bordian, O.; Puscas, N. N.

2018-03-01

Optical hysteresis is a fundamental phenomenon that can lead to optical bistability and high-speed signal processing. Here, we present a theoretical and experimental study of the optical hysteresis phenomenon in amorphous As2S3 chalcogenide based waveguide structures under surface plasmon resonance (SPR) conditions. The SPR structure is irradiated with low power CW Ar laser radiation at 514 nm wavelength, with photon energy near the optical band-gap of As2S3, in a Kretschmann-Raether configuration. First, we determined the incidence angle on the SPR structure for resonant coupling of the laser radiation within the waveguide structure. Subsequently, by setting the near resonance incidence angle, we analyzed the variation of the laser power reflected on the SPR structure with incident power. We demonstrated that, by setting the incidence angle at a value slightly smaller than the resonance angle, the increase followed by the decrease of the incident power lead to a wide (up to 60%) hysteresis loop of the reflected power. This behavior is related to the slow and persistent photo-induced modification of the complex refractive index of As2S3 under 514 nm laser irradiation. The experimental and theoretical results are in good agreement, demonstrating the validity of the theoretical model presented here.

A Procedure for Modeling Structural Component/Attachment Failure Using Transient Finite Element Analysis

NASA Technical Reports Server (NTRS)

Lovejoy, Andrew E.; Jegley, Dawn C. (Technical Monitor)

2007-01-01

Structures often comprise smaller substructures that are connected to each other or attached to the ground by a set of finite connections. Under static loading one or more of these connections may exceed allowable limits and be deemed to fail. Of particular interest is the structural response when a connection is severed (failed) while the structure is under static load. A transient failure analysis procedure was developed by which it is possible to examine the dynamic effects that result from introducing a discrete failure while a structure is under static load. The failure is introduced by replacing a connection load history by a time-dependent load set that removes the connection load at the time of failure. The subsequent transient response is examined to determine the importance of the dynamic effects by comparing the structural response with the appropriate allowables. Additionally, this procedure utilizes a standard finite element transient analysis that is readily available in most commercial software, permitting the study of dynamic failures without the need to purchase software specifically for this purpose. The procedure is developed and explained, demonstrated on a simple cantilever box example, and finally demonstrated on a real-world example, the American Airlines Flight 587 (AA587) vertical tail plane (VTP).

Production of selenomethionine-labeled proteins in two-liter plastic bottles for structure determination.

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

Stols, L.; Sanville Millard, C.; Dementieva, I.

2004-03-01

A simplified approach developed recently for the production of heterologous proteins in Escherichia coli uses 2-liter polyethylene terephthalate beverage bottles as disposable culture vessels [Sanville Millard, C. et al. 2003. Protein Expr. Purif. 29, 311-320]. The method greatly reduces the time and effort needed to produce native proteins for structural or functional studies. We now demonstrate that the approach is also well suited for production of proteins in defined media with incorporation of selenomethionine to facilitate structure determination by multiwavelength anomalous diffraction. Induction of a random set of Bacillus stearothermophilus target genes under the new protocols generated soluble selenomethionyl proteinsmore » in good yield. Several selenomethionyl proteins were purified in good yields and three were subjected to amino acid analysis. Incorporation of selenomethionine was determined to be greater than 95% in one protein and greater than 98% in the other two. In the preceding paper [Zhao et al., this issue, pp. 87-93], the approach is further extended to production of [U-15N]- or [U-13C, U-15N]-labeled proteins. The approach thus appears suitable for high-throughput production of proteins for structure determination by X-ray crystallography or nuclear magnetic resonance spectroscopy.« less

Water channel structures analysed by electron crystallography.

PubMed

Tani, Kazutoshi; Fujiyoshi, Yoshinori

2014-05-01

The mechanisms underlying water transport through aquaporin (AQP) have been debated for two decades. The water permeation phenomenon of AQP seems inexplicable because the Grotthuss mechanism does not allow for simultaneous fast water permeability and inhibition of proton transfer through the hydrogen bonds of water molecules. The AQP1 structure determined by electron crystallography provided the first insights into the proton exclusion mechanism despite fast water permeation. Although several studies have provided clues about the mechanism based on the AQP structure, each proposed mechanism remains incomplete. The present review is focused on AQP function and structure solved by electron crystallography in an attempt to fill the gaps between the findings in the absence and presence of lipids. Many AQP structures can be superimposed regardless of the determination method. The AQP fold is preserved even under conditions lacking lipids, but the water arrangement in the channel pore differs. The differences might be explained by dipole moments formed by the two short helices in the lipid bilayer. In addition, structure analyses of double-layered two-dimensional crystals of AQP suggest an array formation and cell adhesive function. Electron crystallography findings not only have contributed to resolve some of the water permeation mechanisms, but have also elucidated the multiple functions of AQPs in the membrane. The roles of AQPs in the brain remain obscure, but their multiple activities might be important in the regulation of brain and other biological functions. This article is part of a Special Issue entitled Aquaporins. © 2013.

Structure of RiVax: a recombinant ricin vaccine

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

Legler, Patricia M.; Brey, Robert N.; Smallshaw, Joan E.

The X-ray crystal structure (at 2.1 Å resolution) of an immunogen under development as part of a ricin vaccine for humans is presented and structure-based analysis of the results was conducted with respect to related proteins and the known determinants for inducing or suppressing the protective immune response. RiVax is a recombinant protein that is currently under clinical development as part of a human vaccine to protect against ricin poisoning. RiVax includes ricin A-chain (RTA) residues 1–267 with two intentional amino-acid substitutions, V76M and Y80A, aimed at reducing toxicity. Here, the crystal structure of RiVax was solved to 2.1 Åmore » resolution and it was shown that it is superposable with that of the ricin toxin A-chain from Ricinus communis with a root-mean-square deviation of 0.6 Å over 258 C{sup α} atoms. The RiVax structure is also compared with the recently determined structure of another potential ricin-vaccine immunogen, RTA 1–33/44–198 R48C/T77C. Finally, the locations and solvent-exposure of two toxin-neutralizing B-cell epitopes were examined and it was found that these epitopes are within or near regions predicted to be involved in catalysis. The results demonstrate the composition of the RiVax clinical material and will guide ongoing protein-engineering strategies to develop improved immunogens.« less

Microgravity Foam Structure and Rheology

NASA Technical Reports Server (NTRS)

Durian, Douglas J.

1996-01-01

The objective of this research was to exploit rheological and multiple-light scattering techniques, and ultimately microgravity conditions, in order to quantify and elucidate the unusual elastic character of foams in terms of their underlying microscopic structure and dynamics. Special interest was in determining how this elastic character vanishes, i.e. how the foam melts into a simple viscous liquid, as a function of both increasing liquid content and shear strain rate.

Evaluation of seismic performance of reinforced concrete (RC) buildings under near-field earthquakes

NASA Astrophysics Data System (ADS)

Moniri, Hassan

2017-03-01

Near-field ground motions are significantly severely affected on seismic response of structure compared with far-field ground motions, and the reason is that the near-source forward directivity ground motions contain pulse-long periods. Therefore, the cumulative effects of far-fault records are minor. The damage and collapse of engineering structures observed in the last decades' earthquakes show the potential of damage in existing structures under near-field ground motions. One important subject studied by earthquake engineers as part of a performance-based approach is the determination of demand and collapse capacity under near-field earthquake. Different methods for evaluating seismic structural performance have been suggested along with and as part of the development of performance-based earthquake engineering. This study investigated the results of illustrious characteristics of near-fault ground motions on the seismic response of reinforced concrete (RC) structures, by the use of Incremental Nonlinear Dynamic Analysis (IDA) method. Due to the fact that various ground motions result in different intensity-versus-response plots, this analysis is done again under various ground motions in order to achieve significant statistical averages. The OpenSees software was used to conduct nonlinear structural evaluations. Numerical modelling showed that near-source outcomes cause most of the seismic energy from the rupture to arrive in a single coherent long-period pulse of motion and permanent ground displacements. Finally, a vulnerability of RC building can be evaluated against pulse-like near-fault ground motions effects.

Advances in Fatigue and Fracture Mechanics Analyses for Aircraft Structures

NASA Technical Reports Server (NTRS)

Newman, J. C., Jr.

1999-01-01

This paper reviews some of the advances that have been made in stress analyses of cracked aircraft components, in the understanding of the fatigue and fatigue-crack growth process, and in the prediction of residual strength of complex aircraft structures with widespread fatigue damage. Finite-element analyses of cracked structures are now used to determine accurate stress-intensity factors for cracks at structural details. Observations of small-crack behavior at open and rivet-loaded holes and the development of small-crack theory has lead to the prediction of stress-life behavior for components with stress concentrations under aircraft spectrum loading. Fatigue-crack growth under simulated aircraft spectra can now be predicted with the crack-closure concept. Residual strength of cracked panels with severe out-of-plane deformations (buckling) in the presence of stiffeners and multiple-site damage can be predicted with advanced elastic-plastic finite-element analyses and the critical crack-tip-opening angle (CTOA) fracture criterion. These advances are helping to assure continued safety of aircraft structures.

Advances in Fatigue and Fracture Mechanics Analyses for Metallic Aircraft Structures

NASA Technical Reports Server (NTRS)

Newman, J. C., Jr.

2000-01-01

This paper reviews some of the advances that have been made in stress analyses of cracked aircraft components, in the understanding of the fatigue and fatigue-crack growth process, and in the prediction of residual strength of complex aircraft structures with widespread fatigue damage. Finite-element analyses of cracked metallic structures are now used to determine accurate stress-intensity factors for cracks at structural details. Observations of small-crack behavior at open and rivet-loaded holes and the development of small-crack theory has lead to the prediction of stress-life behavior for components with stress concentrations under aircraft spectrum loading. Fatigue-crack growth under simulated aircraft spectra can now be predicted with the crack-closure concept. Residual strength of cracked panels with severe out-of-plane deformations (buckling) in the presence of stiffeners and multiple-site damage can be predicted with advanced elastic-plastic finite-element analyses and the critical crack-tip-opening angle (CTOA) fracture criterion. These advances are helping to assure continued safety of aircraft structures.

A Structured approach to incidental take decision making

USGS Publications Warehouse

McGowan, Conor P.

2013-01-01

Decision making related to incidental take of endangered species under U.S. law lends itself well to a structured decision making approach. Incidental take is the permitted killing, harming, or harassing of a protected species under the law as long as that harm is incidental to an otherwise lawful activity and does not “reduce appreciably the probability of survival and recovery in the wild.” There has been inconsistency in the process used for determining incidental take allowances across species and across time for the same species, and structured decision making has been proposed to improve decision making. I use an example decision analysis to demonstrate the process and its applicability to incidental take decisions, even under significant demographic uncertainty and multiple, competing objectives. I define the example problem, present an objectives statement and a value function, use a simulation model to assess the consequences of a set of management actions, and evaluate the tradeoffs among the different actions. The approach results in transparent and repeatable decisions.

Statistical Computations Underlying the Dynamics of Memory Updating

PubMed Central

Gershman, Samuel J.; Radulescu, Angela; Norman, Kenneth A.; Niv, Yael

2014-01-01

Psychophysical and neurophysiological studies have suggested that memory is not simply a carbon copy of our experience: Memories are modified or new memories are formed depending on the dynamic structure of our experience, and specifically, on how gradually or abruptly the world changes. We present a statistical theory of memory formation in a dynamic environment, based on a nonparametric generalization of the switching Kalman filter. We show that this theory can qualitatively account for several psychophysical and neural phenomena, and present results of a new visual memory experiment aimed at testing the theory directly. Our experimental findings suggest that humans can use temporal discontinuities in the structure of the environment to determine when to form new memory traces. The statistical perspective we offer provides a coherent account of the conditions under which new experience is integrated into an old memory versus forming a new memory, and shows that memory formation depends on inferences about the underlying structure of our experience. PMID:25375816

75 FR 35127 - Hazardous and Solid Waste Management System; Identification and Listing of Special Wastes...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-06-21

...The Environmental Protection Agency (EPA or Agency) is proposing to regulate for the first time, coal combustion residuals (CCRs) under the Resource Conservation and Recovery Act (RCRA) to address the risks from the disposal of CCRs generated from the combustion of coal at electric utilities and independent power producers. However, the Agency is considering two options in this proposal and, thus, is proposing two alternative regulations. Under the first proposal, EPA would reverse its August 1993 and May 2000 Bevill Regulatory Determinations regarding coal combustion residuals (CCRs) and list these residuals as special wastes subject to regulation under subtitle C of RCRA, when they are destined for disposal in landfills or surface impoundments. Under the second proposal, EPA would leave the Bevill determination in place and regulate disposal of such materials under subtitle D of RCRA by issuing national minimum criteria. Under both alternatives EPA is proposing to establish dam safety requirements to address the structural integrity of surface impoundments to prevent catastrophic releases. EPA is not proposing to change the May 2000 Regulatory Determination for beneficially used CCRs, which are currently exempt from the hazardous waste regulations under Section 3001(b)(3)(A) of RCRA. However, EPA is clarifying this determination and seeking comment on potential refinements for certain beneficial uses. EPA is also not proposing to address the placement of CCRs in mines, or non-minefill uses of CCRs at coal mine sites in this action.

Magnetocrystalline anisotropy of cementite pseudo single crystal fabricated under a rotating magnetic field

NASA Astrophysics Data System (ADS)

Yamamoto, Sukeyoshi; Terai, Tomoyuki; Fukuda, Takashi; Sato, Kazunori; Kakeshita, Tomoyuki; Horii, Shigeru; Ito, Mikio; Yonemura, Mitsuharu

2018-04-01

We have fabricated a pseudo single crystal of cementite under a rotating magnetic field and investigated its easy and hard axes of magnetization, and determined its magnetocrystalline anisotropy energy. The obtained results are as follows: the hard and easy axes of cementite are the a- and c-axes of the orthorhombic structure with the space group Pnma, respectively. The hard axis observed experimentally was in good agreement with that obtained by an ab initio calculation; however, such consistency was not observed for the easy axis. The magnetocrystalline anisotropy energy was determined as 334 ± 20 kJ/m3 at 5 K.

Design Optimization of Irregular Cellular Structure for Additive Manufacturing

NASA Astrophysics Data System (ADS)

Song, Guo-Hua; Jing, Shi-Kai; Zhao, Fang-Lei; Wang, Ye-Dong; Xing, Hao; Zhou, Jing-Tao

2017-09-01

Irregularcellular structurehas great potential to be considered in light-weight design field. However, the research on optimizing irregular cellular structures has not yet been reporteddue to the difficulties in their modeling technology. Based on the variable density topology optimization theory, an efficient method for optimizing the topology of irregular cellular structures fabricated through additive manufacturing processes is proposed. The proposed method utilizes tangent circles to automatically generate the main outline of irregular cellular structure. The topological layoutof each cellstructure is optimized using the relative density informationobtained from the proposed modified SIMP method. A mapping relationship between cell structure and relative densityelement is builtto determine the diameter of each cell structure. The results show that the irregular cellular structure can be optimized with the proposed method. The results of simulation and experimental test are similar for irregular cellular structure, which indicate that the maximum deformation value obtained using the modified Solid Isotropic Microstructures with Penalization (SIMP) approach is lower 5.4×10-5 mm than that using the SIMP approach under the same under the same external load. The proposed research provides the instruction to design the other irregular cellular structure.

Two-dimensional nuclear magnetic resonance structure determination module for introductory biochemistry: synthesis and structural characterization of lyso-glycerophospholipids.

PubMed

Garrett, Teresa A; Rose, Rebecca L; Bell, Sidney M

2013-01-01

In this laboratory module, introductory biochemistry students are exposed to two-dimensional (1) H-nuclear magnetic resonance of glycerophospholipids (GPLs). Working in groups of three, students enzymatically synthesized and purified a variety of 2-acyl lyso GPLs. The structure of the 2-acyl lyso GPL was verified using (1) H-correlation spectroscopy. Students scored significantly higher on an assessment of NMR knowledge after having participated in this lab module and in comparison to a similar cohort who did not participate. Inaddition, student confidence in their NMR knowledge and abilities increased 62% following the module and correlated with their ability to apply their NMR knowledge. Based on these results, the laboratory module was very effective at providing students with a more extensive understanding of the underlying concepts of NMR as a tool for structural determination. Copyright © 2013 International Union of Biochemistry and Molecular Biology, Inc.

A cost-effective protocol for the over-expression and purification of fully-functional and more stable Erwinia chrisanthemi ligand-gated ion channel

PubMed Central

Elberson, Benjamin W.; Whisenant, Ty E.; Cortes, D. Marien; Cuello, Luis G.

2017-01-01

The Erwinia chrisanthemi ligand-gated ion channel, ELIC, is considered an excellent structural and functional surrogate for the whole pentameric ligand-gated ion channel family. Despite its simplicity, ELIC is structurally capable of undergoing ligand-dependent activation and a concomitant desensitization process. To determine at the molecular level the structural changes underlying ELIC’s function, it is desirable to produce large quantities of protein. This protein should be properly folded, fully-functional and amenable to structural determinations. In the current paper, we report a completely new protocol for the expression and purification of milligram quantities of fully-functional, more stable and crystallizable ELIC. The use of an autoinduction media and inexpensive detergents during ELIC extraction, in addition to the high-quality and large quantity of the purified channel, are the highlights of this improved biochemical protocol. PMID:28279818

Exposure to vancomycin causes a shift in the microbial community structure without affecting nitrate reduction rates in river sediments.

PubMed

Laverman, Anniet M; Cazier, Thibaut; Yan, Chen; Roose-Amsaleg, Céline; Petit, Fabienne; Garnier, Josette; Berthe, Thierry

2015-09-01

Antibiotics and antibiotic resistance genes have shown to be omnipresent in the environment. In this study, we investigated the effect of vancomycin (VA) on denitrifying bacteria in river sediments of a Waste Water Treatment Plant, receiving both domestic and hospital waste. We exposed these sediments continuously in flow-through reactors to different VA concentrations under denitrifying conditions (nitrate addition and anoxia) in order to determine potential nitrate reduction rates and changes in sedimentary microbial community structures. The presence of VA had no effect on sedimentary nitrate reduction rates at environmental concentrations, whereas a change in bacterial (16S rDNA) and denitrifying (nosZ) community structures was observed (determined by polymerase chain reaction-denaturing gradient gel electrophoresis). The bacterial and denitrifying community structure within the sediment changed upon VA exposure indicating a selection of a non-susceptible VA population.

Structural basis for PPARγ transactivation by endocrine-disrupting organotin compounds

NASA Astrophysics Data System (ADS)

Harada, Shusaku; Hiromori, Youhei; Nakamura, Shota; Kawahara, Kazuki; Fukakusa, Shunsuke; Maruno, Takahiro; Noda, Masanori; Uchiyama, Susumu; Fukui, Kiichi; Nishikawa, Jun-Ichi; Nagase, Hisamitsu; Kobayashi, Yuji; Yoshida, Takuya; Ohkubo, Tadayasu; Nakanishi, Tsuyoshi

2015-02-01

Organotin compounds such as triphenyltin (TPT) and tributyltin (TBT) act as endocrine disruptors through the peroxisome proliferator-activated receptor γ (PPARγ) signaling pathway. We recently found that TPT is a particularly strong agonist of PPARγ. To elucidate the mechanism underlying organotin-dependent PPARγ activation, we here analyzed the interactions of PPARγ ligand-binding domain (LBD) with TPT and TBT by using X-ray crystallography and mass spectroscopy in conjunction with cell-based activity assays. Crystal structures of PPARγ-LBD/TBT and PPARγ-LBD/TPT complexes were determined at 1.95 Å and 1.89 Å, respectively. Specific binding of organotins is achieved through non-covalent ionic interactions between the sulfur atom of Cys285 and the tin atom. Comparisons of the determined structures suggest that the strong activity of TPT arises through interactions with helix 12 of LBD primarily via π-π interactions. Our findings elucidate the structural basis of PPARγ activation by TPT.

Structural basis for PPARγ transactivation by endocrine-disrupting organotin compounds

PubMed Central

Harada, Shusaku; Hiromori, Youhei; Nakamura, Shota; Kawahara, Kazuki; Fukakusa, Shunsuke; Maruno, Takahiro; Noda, Masanori; Uchiyama, Susumu; Fukui, Kiichi; Nishikawa, Jun-ichi; Nagase, Hisamitsu; Kobayashi, Yuji; Yoshida, Takuya; Ohkubo, Tadayasu; Nakanishi, Tsuyoshi

2015-01-01

Organotin compounds such as triphenyltin (TPT) and tributyltin (TBT) act as endocrine disruptors through the peroxisome proliferator–activated receptor γ (PPARγ) signaling pathway. We recently found that TPT is a particularly strong agonist of PPARγ. To elucidate the mechanism underlying organotin-dependent PPARγ activation, we here analyzed the interactions of PPARγ ligand-binding domain (LBD) with TPT and TBT by using X-ray crystallography and mass spectroscopy in conjunction with cell-based activity assays. Crystal structures of PPARγ-LBD/TBT and PPARγ-LBD/TPT complexes were determined at 1.95 Å and 1.89 Å, respectively. Specific binding of organotins is achieved through non-covalent ionic interactions between the sulfur atom of Cys285 and the tin atom. Comparisons of the determined structures suggest that the strong activity of TPT arises through interactions with helix 12 of LBD primarily via π-π interactions. Our findings elucidate the structural basis of PPARγ activation by TPT. PMID:25687586

Changes in Mechanical Properties of Rat Bones under Simulated Effects of Microgravity and Radiation†

NASA Astrophysics Data System (ADS)

Walker, Azida H.; Perkins, Otis; Mehta, Rahul; Ali, Nawab; Dobretsov, Maxim; Chowdhury, Parimal

The aim of this study was to determine the changes in elasticity and lattice structure in leg bone of rats which were: 1) under Hind-Limb Suspension (HLS) by tail for 2 weeks and 2) exposed to a total radiation of 10 Grays in 10 days. The animals were sacrificed at the end of 2 weeks and the leg bones were surgically removed, cleaned and fixed with a buffered solution. The mechanical strength of the bone (elastic modulus) was determined from measurement of bending of a bone when under an applied force. Two methodologies were used: i) a 3-point bending technique and ii) classical bending where bending is accomplished keeping one end fixed. Three point bending method used a captive actuator controlled by a programmable IDEA drive. This allowed incremental steps of 0.047 mm for which the force is measured. The data is used to calculate the stress and the strain. In the second method a mirror attached to the free end of the bone allowed a reflected laser beam spot to be tracked. This provided the displacement measurement as stress levels changed. Analysis of stress vs. strain graph together with solution of Euler-Bernoulli equation for a cantilever beam allowed determination of the elastic modulus of the leg bone for (i) control samples, (ii) HLS samples and (iii) HLS samples with radiation effects. To ascertain changes in the bone lattice structure, the bones were cross-sectioned and imaged with a 20 keV beam of electrons in a Scanning Electron Microscope (SEM). A backscattered detector and a secondary electron detector in the SEM provided the images from well-defined parts of the leg bones. Elemental compositions in combination with mechanical properties (elastic modulus and lattice structure) changes indicated weakening of the bones under space-like conditions of microgravity and radiation.

Bearing capacity and rigidity of short plastic-concrete-tubal vertical columns under transverse load

NASA Astrophysics Data System (ADS)

Dolzhenko, A. V.; Naumov, A. E.; Shevchenko, A. E.

2018-03-01

The results of mathematical modeling in determining strain-stress distribution parameters of a short plastic-concrete-tubal vertical column under horizontal load as those in vertical constructions are described. Quantitative parameters of strain-stress distribution during vertical and horizontal loads and horizontal stiffness were determined by finite element modeling. The internal stress in the concrete column core was analyzed according to equivalent stress in Mohr theory of failure. It was determined that the bearing capacity of a short plastic- concrete-tubal vertical column is 25% higher in resistibility and 15% higher in rigidness than those of the caseless concrete columns equal in size. Cracks formation in the core of a short plastic-concrete-tubal vertical column happens under significantly bigger horizontal loads with less amount of concrete spent than that in caseless concrete columns. The significant increase of bearing capacity and cracking resistance of a short plastic-concrete-tubal vertical column under vertical and horizontal loads allows recommending them as highly effective and highly reliable structural wall elements in civil engineering.

Structure of the 30 kDa HIV-1 RNA Dimerization Signal by a Hybrid Cryo-EM, NMR, and Molecular Dynamics Approach.

PubMed

Zhang, Kaiming; Keane, Sarah C; Su, Zhaoming; Irobalieva, Rossitza N; Chen, Muyuan; Van, Verna; Sciandra, Carly A; Marchant, Jan; Heng, Xiao; Schmid, Michael F; Case, David A; Ludtke, Steven J; Summers, Michael F; Chiu, Wah

2018-03-06

Cryoelectron microscopy (cryo-EM) and nuclear magnetic resonance (NMR) spectroscopy are routinely used to determine structures of macromolecules with molecular weights over 65 and under 25 kDa, respectively. We combined these techniques to study a 30 kDa HIV-1 dimer initiation site RNA ([DIS] 2 ; 47 nt/strand). A 9 Å cryo-EM map clearly shows major groove features of the double helix and a right-handed superhelical twist. Simulated cryo-EM maps generated from time-averaged molecular dynamics trajectories (10 ns) exhibited levels of detail similar to those in the experimental maps, suggesting internal structural flexibility limits the cryo-EM resolution. Simultaneous inclusion of the cryo-EM map and 2 H-edited NMR-derived distance restraints during structure refinement generates a structure consistent with both datasets and supporting a flipped-out base within a conserved purine-rich bulge. Our findings demonstrate the power of combining global and local structural information from these techniques for structure determination of modest-sized RNAs. Copyright © 2018 Elsevier Ltd. All rights reserved.

The combustion of Al-CuO powder mixture under shock wave initiation of the reaction

NASA Astrophysics Data System (ADS)

Ananev, S. Yu; Yankovsky, B. D.; Dolgoborodov, A. Yu

2018-01-01

The results of experiments on monitoring of manifestations of chemical transformation of Al-CuO powder mixture as a result of shock loading are given. Speeds of shift and expansion of chemical transformation area in free space are determined. The data about structure of combustion area of are received. The temperature of combustion area is measured. The duration of chemical transformation is determined.

Influence of Culture and Personality on Determinants of Cognitive Processes Under Conditions of Uncertainty

DTIC Science & Technology

2004-05-14

Tal , Y., Raviv , A., & Spitzer, A., 1999). Janis and Mann (1977) suggested that situational conditions determine how individuals cope with decision...and ignore contrary information relative to non-stressful conditions, which can have disastrous consequences. Bar- Tal , Raviv , and Spitzer (1999...1176. Bar- Tal , Y., Raviv , A., & Spitzer, A. (1999). The need and ability to achieve cognitive structuring: Individual differences that moderate

Elastic critical moment for bisymmetric steel profiles and its sensitivity by the finite difference method

NASA Astrophysics Data System (ADS)

Kamiński, M.; Supeł, Ł.

2016-02-01

It is widely known that lateral-torsional buckling of a member under bending and warping restraints of its cross-sections in the steel structures are crucial for estimation of their safety and durability. Although engineering codes for steel and aluminum structures support the designer with the additional analytical expressions depending even on the boundary conditions and internal forces diagrams, one may apply alternatively the traditional Finite Element or Finite Difference Methods (FEM, FDM) to determine the so-called critical moment representing this phenomenon. The principal purpose of this work is to compare three different ways of determination of critical moment, also in the context of structural sensitivity analysis with respect to the structural element length. Sensitivity gradients are determined by the use of both analytical and the central finite difference scheme here and contrasted also for analytical, FEM as well as FDM approaches. Computational study is provided for the entire family of the steel I- and H - beams available for the practitioners in this area, and is a basis for further stochastic reliability analysis as well as durability prediction including possible corrosion progress.

Mapping the universe in three dimensions

PubMed Central

Haynes, Martha P.

1996-01-01

The determination of the three-dimensional layout of galaxies is critical to our understanding of the evolution of galaxies and the structures in which they lie, to our determination of the fundamental parameters of cosmology, and to our understanding of both the past and future histories of the universe at large. The mapping of the large scale structure in the universe via the determination of galaxy red shifts (Doppler shifts) is a rapidly growing industry thanks to technological developments in detectors and spectrometers at radio and optical wavelengths. First-order application of the red shift-distance relation (Hubble’s law) allows the analysis of the large-scale distribution of galaxies on scales of hundreds of megaparsecs. Locally, the large-scale structure is very complex but the overall topology is not yet clear. Comparison of the observed red shifts with ones expected on the basis of other distance estimates allows mapping of the gravitational field and the underlying total density distribution. The next decade holds great promise for our understanding of the character of large-scale structure and its origin. PMID:11607714

Mapping the universe in three dimensions.

PubMed

Haynes, M P

1996-12-10

The determination of the three-dimensional layout of galaxies is critical to our understanding of the evolution of galaxies and the structures in which they lie, to our determination of the fundamental parameters of cosmology, and to our understanding of both the past and future histories of the universe at large. The mapping of the large scale structure in the universe via the determination of galaxy red shifts (Doppler shifts) is a rapidly growing industry thanks to technological developments in detectors and spectrometers at radio and optical wavelengths. First-order application of the red shift-distance relation (Hubble's law) allows the analysis of the large-scale distribution of galaxies on scales of hundreds of megaparsecs. Locally, the large-scale structure is very complex but the overall topology is not yet clear. Comparison of the observed red shifts with ones expected on the basis of other distance estimates allows mapping of the gravitational field and the underlying total density distribution. The next decade holds great promise for our understanding of the character of large-scale structure and its origin.

Sequence Determinants of Compaction in Intrinsically Disordered Proteins

PubMed Central

Marsh, Joseph A.; Forman-Kay, Julie D.

2010-01-01

Abstract Intrinsically disordered proteins (IDPs), which lack folded structure and are disordered under nondenaturing conditions, have been shown to perform important functions in a large number of cellular processes. These proteins have interesting structural properties that deviate from the random-coil-like behavior exhibited by chemically denatured proteins. In particular, IDPs are often observed to exhibit significant compaction. In this study, we have analyzed the hydrodynamic radii of a number of IDPs to investigate the sequence determinants of this compaction. Net charge and proline content are observed to be strongly correlated with increased hydrodynamic radii, suggesting that these are the dominant contributors to compaction. Hydrophobicity and secondary structure, on the other hand, appear to have negligible effects on compaction, which implies that the determinants of structure in folded and intrinsically disordered proteins are profoundly different. Finally, we observe that polyhistidine tags seem to increase IDP compaction, which suggests that these tags have significant perturbing effects and thus should be removed before any structural characterizations of IDPs. Using the relationships observed in this analysis, we have developed a sequence-based predictor of hydrodynamic radius for IDPs that shows substantial improvement over a simple model based upon chain length alone. PMID:20483348

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.

Stratification and salt-wedge in the Seomjin river estuary under the idealized tidal influence

NASA Astrophysics Data System (ADS)

Hwang, Jin Hwan; Jang, Dongmin; Kim, Yong Hoon

2017-12-01

Advection, straining, and vertical mixing play primary roles in the process of estuarine stratification. Estuaries can be classified as salt-wedge, partially-mixed or well-mixed depending on the vertical density structure determined by the balancing of advection, mixing and straining. In particular, straining plays a major role in the stratification of the estuarine water body along the estuarine channel. Also, the behavior of a salt wedge with a halocline shape in a stratified channel can be controlled by the competition between straining and mixing induced by buoyancy from the riverine source and tidal forcing. The present study uses Finite Volume Coastal Ocean Model (FVCOM) to show that straining and vertical mixing play major roles in controlling along-channel flow and stratification structures in the Seomjin river estuary (SRE) under idealized conditions. The Potential Energy Anomaly (PEA) dynamic equation quantifies the governing processes thereby enabling the determination of the stratification type. By comparing terms in the equation, we examined how the relative strengths of straining and mixing alter the stratification types in the SRE due to changes in river discharge and the depth resulting from dredging activities. SRE under idealized tidal forcing tends to be partially-mixed based on an analysis of the balance between terms and the vertical structure of salinity, and the morphological and hydrological change in SRE results in the shift of stratification type. While the depth affects the mixing, the freshwater discharge mainly controls the straining, and the balance between mixing and straining determines the final state of the stratification in an estuarine channel. As a result, the development and location of a salt wedge along the channel in a partially mixed and highly stratified condition is also determined by the ratio of straining to mixing. Finally, our findings confirm that the contributions of mixing and straining can be assessed by using the conventional non-dimensional parameters with respect to salt-wedge behavior.

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

Investigation of Three Analytical Hypothesis for Determining Material Creep Behavior under Varied Loads, with an Application to 2024-T3 Aluminum-Alloy Sheet in Tension at 400 F

NASA Technical Reports Server (NTRS)

Berkovits, Avraham

1961-01-01

Three existing hypotheses are formulated mathematically to estimate tensile creep strain under varied loads and constant temperature from creep data obtained under constant load and constant temperature. hypotheses investigated include the time-hardening, strain-hardening, and life-fraction rules. Predicted creep behavior is compared with data obtained from tensile creep tests of 2024-T3 aluminum-alloy sheet at 400 F under cyclic-load conditions. creep strain under varied loads is presented on the basis of an equivalent stress, derived from the life-fraction rule, which reduces the varied-load case to a constant-load problem. Creep strain in the region of interest for structural design and rupture times, determined from the hypotheses investigated, are in fair agreement with data in most cases, although calculated values of creep strain are generally greater than the experimental values because creep recovery is neglected in the calculations.

Topology synthesis and size optimization of morphing wing structures

NASA Astrophysics Data System (ADS)

Inoyama, Daisaku

This research demonstrates a novel topology and size optimization methodology for synthesis of distributed actuation systems with specific applications to morphing air vehicle structures. The main emphasis is placed on the topology and size optimization problem formulations and the development of computational modeling concepts. The analysis model is developed to meet several important criteria: It must allow a rigid-body displacement, as well as a variation in planform area, with minimum strain on structural members while retaining acceptable numerical stability for finite element analysis. Topology optimization is performed on a semi-ground structure with design variables that control the system configuration. In effect, the optimization process assigns morphing members as "soft" elements, non-morphing load-bearing members as "stiff' elements, and non-existent members as "voids." The optimization process also determines the optimum actuator placement, where each actuator is represented computationally by equal and opposite nodal forces with soft axial stiffness. In addition, the configuration of attachments that connect the morphing structure to a non-morphing structure is determined simultaneously. Several different optimization problem formulations are investigated to understand their potential benefits in solution quality, as well as meaningfulness of the formulations. Extensions and enhancements to the initial concept and problem formulations are made to accommodate multiple-configuration definitions. In addition, the principal issues on the external-load dependency and the reversibility of a design, as well as the appropriate selection of a reference configuration, are addressed in the research. The methodology to control actuator distributions and concentrations is also discussed. Finally, the strategy to transfer the topology solution to the sizing optimization is developed and cross-sectional areas of existent structural members are optimized under applied aerodynamic loads. That is, the optimization process is implemented in sequential order: The actuation system layout is first determined through multi-disciplinary topology optimization process, and then the thickness or cross-sectional area of each existent member is optimized under given constraints and boundary conditions. Sample problems are solved to demonstrate the potential capabilities of the presented methodology. The research demonstrates an innovative structural design procedure from a computational perspective and opens new insights into the potential design requirements and characteristics of morphing structures.

DC heating induced shape transformation of Ge structures on ultraclean Si(5 5 12) surfaces.

PubMed

Dash, J K; Rath, A; Juluri, R R; Raman, P Santhana; Müller, K; Rosenauer, A; Satyam, P V

2011-04-06

We report the growth of Ge nanostructures and microstructures on ultraclean, high vicinal angle silicon surfaces and show that self-assembled growth at optimum thickness of the overlayer leads to interesting shape transformations, namely from nanoparticle to trapezoidal structures, at higher thickness values. Thin films of Ge of varying thickness from 3 to 12 ML were grown under ultrahigh vacuum conditions on a Si(5 5 12) substrate while keeping the substrate at a temperature of 600 °C. The substrate heating was achieved by two methods: (i) by heating a filament under the substrate (radiative heating, RH) and (ii) by passing direct current through the samples in three directions (perpendicular, parallel and at 45° to the (110) direction of the substrate). We find irregular, more spherical-like island structures under RH conditions. The shape transformations have been found under DC heating conditions and for Ge deposition more than 8 ML thick. The longer sides of the trapezoid structures are found to be along (110) irrespective of the DC current direction. We also show the absence of such a shape transformation in the case of Ge deposition on Si(111) substrates. Scanning transmission electron microscopy measurements suggested the mixing of Ge and Si. This has been confirmed with a quantitative estimation of the intermixing using Rutherford backscattering spectrometry (RBS) measurements. The role of DC heating in the formation of aligned structures is discussed. Although the RBS simulations show the presence of a possible SiO(x) layer, under the experimental conditions of the present study, the oxide layer would not play a role in determining the formation of the various structures that were reported here.

Crystal structure of simple metals at high pressures

NASA Astrophysics Data System (ADS)

Degtyareva, Olga

2010-09-01

The effects of pressure on the crystal structure of simple (or sp-) elements are analysed in terms of changes in coordination number, packing density, and interatomic distances, and general rules are established. In the polyvalent elements from groups 14-17, the covalently bonded structures tend to transform to metallic phases with a gradual increase in coordination number and packing density, a behaviour normally expected under pressure. Group 1 and 2 metallic elements, however, show a reverse trend towards structures with low packing density due to intricate changes in their electronic structure. Complex crystal structures such as host-guest and incommensurately modulated structures found in these elements are given special attention in this review in an attempt to determine their role in the observed phase-transition sequences.

Determination of low levels of cadmium ions by the under potential deposition on a self-assembled monolayer on gold electrode.

PubMed

Noyhouzer, Tomer; Mandler, Daniel

2011-01-17

The electrochemical determination of low levels of Cd using a self-assembled monolayer (SAM) modified Au electrode is reported. Determination was based on the stripping of Cd, which was deposited by under potential deposition (UPD). A series of short alkanethiol SAMs bearing different end groups, i.e., sulfonate, carboxylate and ammonium, were examined. Lowest level of detection (ca. 50 ngL(-1)) was achieved with a 3-mercaptopropionic acid (MPA) monolayer using subtractive anodic square wave voltammetry (SASV). Additional surface methods, namely, reductive desorption and X-ray photoelectron spectroscopy, were applied to determine the interfacial structure of the electrodeposited Cd on the modified electrodes. We conclude that the deposited Cd forms a monoatomic layer, which bridges between the gold surface and the alkanethiol monolayer associating with both the gold and the sulfur atoms. Copyright © 2010 Elsevier B.V. All rights reserved.

Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles

DOE PAGES

Timoshenko, Janis; Lu, Deyu; Lin, Yuewei; ...

2017-09-29

Tracking the structure of heterogeneous catalysts under operando conditions remains a challenge due to the paucity of experimental techniques that can provide atomic-level information for catalytic metal species. Here we report on the use of X-ray absorption near edge structure (XANES) spectroscopy and supervised machine learning (SML) for refining the three-dimensional geometry of metal catalysts. SML is used to unravel the hidden relationship between the XANES features and catalyst geometry. To train our SML method, we rely on ab-initio XANES simulations. Our approach allows one to solve the structure of a metal catalyst from its experimental XANES, as demonstrated heremore » by reconstructing the average size, shape and morphology of well-defined platinum nanoparticles. This method is applicable to the determination of the nanoparticle structure in operando studies and can be generalized to other nanoscale systems. In conclusion, it also allows on-the-fly XANES analysis, and is a promising approach for high-throughput and time-dependent studies.« less

Correlation between the hierarchical structures and nanomechanical properties of amyloid fibrils

NASA Astrophysics Data System (ADS)

Lee, Gyudo; Lee, Wonseok; Baik, Seunghyun; Kim, Yong Ho; Eom, Kilho; Kwon, Taeyun

2018-07-01

Amyloid fibrils have recently been highlighted due to their excellent mechanical properties, which not only play a role in their biological functions but also imply their applications in biomimetic material design. Despite recent efforts to unveil how the excellent mechanical properties of amyloid fibrils originate, it has remained elusive how the anisotropic nanomechanical properties of hierarchically structured amyloid fibrils are determined. Here, we characterize the anisotropic nanomechanical properties of hierarchically structured amyloid fibrils using atomic force microscopy experiments and atomistic simulations. It is shown that the hierarchical structure of amyloid fibrils plays a crucial role in determining their radial elastic property but does not make any effect on their bending elastic property. This is attributed to the role of intermolecular force acting between the filaments (constituting the fibril) on the radial elastic modulus of amyloid fibrils. Our finding illustrates how the hierarchical structure of amyloid fibrils encodes their anisotropic nanomechanical properties. Our study provides key design principles of amyloid fibrils, which endow valuable insight into the underlying mechanisms of amyloid mechanics.

X-Ray Crystallography as a Tool to Determine Three-Dimensional Structures of Commercial Enzymes Subjected to Treatment in Pressurized Fluids.

PubMed

Feiten, Mirian Cristina; Di Luccio, Marco; Santos, Karine F; de Oliveira, Débora; Oliveira, J Vladimir

2017-06-01

The study of enzyme function often involves a multi-disciplinary approach. Several techniques are documented in the literature towards determining secondary and tertiary structures of enzymes, and X-ray crystallography is the most explored technique for obtaining three-dimensional structures of proteins. Knowledge of three-dimensional structures is essential to understand reaction mechanisms at the atomic level. Additionally, structures can be used to modulate or improve functional activity of enzymes by the production of small molecules that act as substrates/cofactors or by engineering selected mutants with enhanced biological activity. This paper presentes a short overview on how to streamline sample preparation for crystallographic studies of treated enzymes. We additionally revise recent developments on the effects of pressurized fluid treatment on activity and stability of commercial enzymes. Future directions and perspectives on the the role of crystallography as a tool to access the molecular mechanisms underlying enzymatic activity modulation upon treatment in pressurized fluids are also addressed.

Supervised Machine-Learning-Based Determination of Three-Dimensional Structure of Metallic Nanoparticles

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

Timoshenko, Janis; Lu, Deyu; Lin, Yuewei

Tracking the structure of heterogeneous catalysts under operando conditions remains a challenge due to the paucity of experimental techniques that can provide atomic-level information for catalytic metal species. Here we report on the use of X-ray absorption near edge structure (XANES) spectroscopy and supervised machine learning (SML) for refining the three-dimensional geometry of metal catalysts. SML is used to unravel the hidden relationship between the XANES features and catalyst geometry. To train our SML method, we rely on ab-initio XANES simulations. Our approach allows one to solve the structure of a metal catalyst from its experimental XANES, as demonstrated heremore » by reconstructing the average size, shape and morphology of well-defined platinum nanoparticles. This method is applicable to the determination of the nanoparticle structure in operando studies and can be generalized to other nanoscale systems. In conclusion, it also allows on-the-fly XANES analysis, and is a promising approach for high-throughput and time-dependent studies.« less

On vital aid: the why, what and how of validation

PubMed Central

Kleywegt, Gerard J.

2009-01-01

Limitations to the data and subjectivity in the structure-determination process may cause errors in macromolecular crystal structures. Appropriate validation techniques may be used to reveal problems in structures, ideally before they are analysed, published or deposited. Additionally, such tech­niques may be used a posteriori to assess the (relative) merits of a model by potential users. Weak validation methods and statistics assess how well a model reproduces the information that was used in its construction (i.e. experimental data and prior knowledge). Strong methods and statistics, on the other hand, test how well a model predicts data or information that were not used in the structure-determination process. These may be data that were excluded from the process on purpose, general knowledge about macromolecular structure, information about the biological role and biochemical activity of the molecule under study or its mutants or complexes and predictions that are based on the model and that can be tested experimentally. PMID:19171968

Assessment of structural, thermal, and mechanical properties of portlandite through molecular dynamics simulations

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

Hajilar, Shahin, E-mail: shajilar@iastate.edu; Shafei, Behrouz, E-mail: shafei@iastate.edu

The structural, thermal, and mechanical properties of portlandite, the primary solid phase of ordinary hydrated cement paste, are investigated using the molecular dynamics method. To understand the effects of temperature on the structural properties of portlandite, the coefficients of thermal expansion of portlandite are determined in the current study and validated with what reported from the experimental tests. The atomic structure of portlandite equilibrated at various temperatures is then subjected to uniaxial tensile strains in the three orthogonal directions and the stress-strain curves are developed. Based on the obtained results, the effect of the direction of straining on the mechanicalmore » properties of portlandite is investigated in detail. Structural damage analysis is performed to reveal the failure mechanisms in different directions. The energies of the fractured surfaces are calculated in different directions and compared to those of the ideal surfaces available in the literature. The key mechanical properties, including tensile strength, Young's modulus, and fracture strain, are extracted from the stress-strain curves. The sensitivity of the obtained mechanical properties to temperature and strain rate is then explored in a systematic way. This leads to valuable information on how the structural and mechanical properties of portlandite are affected under various exposure conditions and loading rates. - Graphical abstract: Fracture mechanism of portlandite under uniaxial strain in the z-direction. - Highlights: • The structural, thermal, and mechanical properties of portlandite are investigated. • The coefficients of thermal expansion are determined. • The stress-strain relationships are studied in three orthogonal directions. • The effects of temperature and strain rate on mechanical properties are examined. • The plastic energy required for fracture in the crystalline structure is reported.« less

Detoxification of aflatoxins on prospective approach: effect on structural, mechanical, and optical properties under pressures.

PubMed

Wei, Yong-Kai; Zhao, Xiao-Miao; Li, Meng-Meng; Yu, Jing-Xin; Gurudeeban, Selvaraj; Hu, Yan-Fei; Ji, Guang-Fu; Wei, Dong-Qing

2018-06-01

Aflatoxins are sequential of derivatives of coumarin and dihydrofuran with similar chemical structures and well-known carcinogenic agent. Many studies performed to detoxify aflatoxins, but the result is not ideal. Therefore, we studied structural, infrared spectrum, mechanical, and optical properties of these compounds in the aim of perspective physics. Mulliken charge distributions and infrared spectral analysis performed to understand the structural difference between the basic types of aflatoxins. In addition, the effect of pressure, different polarized, and incident directions on their structural changes was determined. It is found that AFB 1 is most stable structure among four basic types aflatoxins (AFB 1 , AFB 2 , AFG 1 , and AFG 2 ), and IR spectra are analyzed to exhibit the difference on structures of them. The mechanical properties of AFB 1 indicate that the structure of this toxin can be easily changed by pressure. The real [Formula: see text] and imaginary [Formula: see text] parts of the dielectric function, and the absorption coefficient [Formula: see text] and energy loss spectrum [Formula: see text] were also obtained under different polarized and incident directions. Furthermore, biological experiments needed to support the toxic level of AFB 1 using optical technologies.

Serum-deprivation stimulates cap-binding by PARN at the expense of eIF4E, consistent with the observed decrease in mRNA stability

PubMed Central

Seal, Ruth; Temperley, Richard; Wilusz, Jeffrey; Lightowlers, Robert N.; Chrzanowska-Lightowlers, Zofia M. A.

2005-01-01

PARN, a poly(A)-specific ribonuclease, binds the 5′ cap-structure of mRNA and initiates deadenylation-dependent decay. Eukaryotic initiation factor 4E (eIF4E) also binds to the cap structure, an interaction that is critical for initiating cap-dependent translation. The stability of various mRNA transcripts in human cell lines is reduced under conditions of serum starvation as determined by both functional and chemical half-lives. Serum starvation also leads to enhanced cap association by PARN. In contrast, the 5′ cap occupancy by eIF4E decreases under serum-deprivation, as does the translation of reporter transcripts. Further, we show that PARN is a phosphoprotein and that this modification can be modulated by serum status. Taken together, these data are consistent with a natural competition existing at the 5′ cap structure between PARN and eIF4E that may be regulated by changes in post-translational modifications. These phosphorylation-induced changes in the interplay of PARN and eIF4E may determine whether the mRNA is translated or decayed. PMID:15653638

An Evaluation of Cosmological Models from the Expansion and Growth of Structure Measurements

NASA Astrophysics Data System (ADS)

Zhai, Zhongxu; Blanton, Michael; Slosar, Anže; Tinker, Jeremy

2017-12-01

We compare a large suite of theoretical cosmological models to observational data from the cosmic microwave background, baryon acoustic oscillation measurements of expansion, Type Ia supernova measurements of expansion, redshift space distortion measurements of the growth of structure, and the local Hubble constant. Our theoretical models include parametrizations of dark energy as well as physical models of dark energy and modified gravity. We determine the constraints on the model parameters, incorporating the redshift space distortion data directly in the analysis. To determine whether models can be ruled out, we evaluate the p-value (the probability under the model of obtaining data as bad or worse than the observed data). In our comparison, we find the well-known tension of H 0 with the other data; no model resolves this tension successfully. Among the models we consider, the large-scale growth of structure data does not affect the modified gravity models as a category particularly differently from dark energy models; it matters for some modified gravity models but not others, and the same is true for dark energy models. We compute predicted observables for each model under current observational constraints, and identify models for which future observational constraints will be particularly informative.

Aero-Structural Assessment of an Inflatable Aerodynamic Decelerator

NASA Technical Reports Server (NTRS)

Sheta, Essam F.; Venugopalan, Vinod; Tan, X. G.; Liever, Peter A.; Habchi, Sami D.

2010-01-01

NASA is conducting an Entry, Descent and Landing Systems Analysis (EDL-SA) Study to determine the key technology development projects that should be undertaken for enabling the landing of large payloads on Mars for both human and robotic missions. Inflatable Aerodynamic Decelerators (IADs) are one of the candidate technologies. A variety of EDL architectures are under consideration. The current effort is conducted for development and simulations of computational framework for inflatable structures.

Generalized derivation extensions of 3-Lie algebras and corresponding Nambu-Poisson structures

NASA Astrophysics Data System (ADS)

Song, Lina; Jiang, Jun

2018-01-01

In this paper, we introduce the notion of a generalized derivation on a 3-Lie algebra. We construct a new 3-Lie algebra using a generalized derivation and call it the generalized derivation extension. We show that the corresponding Leibniz algebra on the space of fundamental objects is the double of a matched pair of Leibniz algebras. We also determine the corresponding Nambu-Poisson structures under some conditions.

3D FSE Cube and VIPR-aTR 3.0 Tesla magnetic resonance imaging predicts canine cranial cruciate ligament structural properties.

PubMed

Racette, Molly; Al saleh, Habib; Waller, Kenneth R; Bleedorn, Jason A; McCabe, Ronald P; Vanderby, Ray; Markel, Mark D; Brounts, Sabrina H; Block, Walter F; Muir, Peter

2016-03-01

Estimation of cranial cruciate ligament (CrCL) structural properties in client-owned dogs with incipient cruciate rupture would be advantageous. The objective of this study was to determine whether magnetic resonance imaging (MRI) measurement of normal CrCL volume in an ex-vivo canine model predicts structural properties. Stifles from eight dogs underwent 3.0 Tesla 3D MRI. CrCL volume and normalized median grayscale values were determined using 3D Fast Spin Echo (FSE) Cube and Vastly under-sampled Isotropic PRojection (VIPR)-alternative repetition time (aTR) sequences. Stifles were then mechanically tested. After joint laxity testing, CrCL structural properties were determined, including displacement at yield, yield load, load to failure, and stiffness. Yield load and load to failure (R(2)=0.56, P <0.01) were correlated with CrCL volume determined by VIPR-aTR. Yield load was also correlated with CrCL volume determined by 3D FSE Cube (R(2)=0.32, P <0.05). Structural properties were not related to median grayscale values. Joint laxity and CrCL stiffness were not related to MRI parameters, but displacement at yield load was related to CrCL volume for both sequences during testing (R(2)>0.57, P <0.005). In conclusion, 3D MRI offers a predictive method for estimating canine CrCL structural properties. 3D MRI may be useful for monitoring CrCL properties in clinical trials. Copyright © 2016 Elsevier Ltd. All rights reserved.

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.

The Deformations of Carbon Nanotubes under Cutting.

PubMed

Deng, Jue; Wang, Chao; Guan, Guozhen; Wu, Hao; Sun, Hong; Qiu, Longbin; Chen, Peining; Pan, Zhiyong; Sun, Hao; Zhang, Bo; Che, Renchao; Peng, Huisheng

2017-08-22

The determination of structural evolution at the atomic level is essential to understanding the intrinsic physics and chemistries of nanomaterials. Mechanochemistry represents a promising method to trace structural evolution, but conventional mechanical tension generates random breaking points, which makes it unavailable for effective analysis. It remains difficult to find an appropriate model to study shear deformations. Here, we synthesize high-modulus carbon nanotubes that can be cut precisely, and the structural evolution is efficiently investigated through a combination of geometry phase analysis and first-principles calculations. The lattice fluctuation depends on the anisotropy, chirality, curvature, and slicing rate. The strain distribution further reveals a plastic breaking mechanism for the conjugated carbon atoms under cutting. The resulting sliced carbon nanotubes with controllable sizes and open ends are promising for various applications, for example, as an anode material for lithium-ion batteries.

Influence of phosphorus availability on the community structure and physiology of cultured biofilms.

PubMed

Li, Shuangshuang; Wang, Chun; Qin, Hongjie; Li, Yinxia; Zheng, Jiaoli; Peng, Chengrong; Li, Dunhai

2016-04-01

Biofilms have important effects on nutrient cycling in aquatic ecosystems. However, publications about the community structure and functions under laboratory conditions are rare. This study focused on the developmental and physiological properties of cultured biofilms under various phosphorus concentrations performed in a closely controlled continuous flow incubator. The results showed that the biomass (Chl a) and photosynthesis of algae were inhibited under P-limitation conditions, while the phosphatase activity and P assimilation rate were promoted. The algal community structure of biofilms was more likely related to the colonization stage than with the phosphorus availability. Cyanobacteria were more competitive than other algae in biofilms, particularly when cultured under low P levels. A dominance shift occurred from non-filamentous algae in the early stage to filamentous algae in the mid and late stages under P concentrations of 0.01, 0.1 and 0.6 mg/L. However, the total N content, dry weight biomass and bacterial community structure of biofilms were unaffected by phosphorus availability. This may be attributed to the low respiration rate, high accumulation of extracellular polymeric substances and high alkaline phosphatase activity in biofilms when phosphorus availability was low. The bacterial community structure differed over time, while there was little difference between the four treatments, which indicated that it was mainly affected by the colonization stage of the biofilms rather than the phosphorus availability. Altogether, these results suggested that the development of biofilms was influenced by the phosphorus availability and/or the colonization stage and hence determined the role that biofilms play in the overlying water. Copyright © 2015. Published by Elsevier B.V.

Current-voltage characteristics of the semiconductor nanowires under the metal-semiconductor-metal structure

NASA Astrophysics Data System (ADS)

Wen, Jing; Zhang, Xitian; Gao, Hong; Wang, Mingjiao

2013-12-01

We present a method to calculate the I-V characteristics of semiconductor nanowires under the metal-semiconductor-metal (MSM) structure. The carrier concentration as an important parameter is introduced into the expression of the current. The subband structure of the nanowire has been considered for associating it with the position of the Fermi level and circumventing the uncertainties of the contact areas in the contacts. The tunneling and thermionic emission currents in the two Schottky barriers at the two metal-semiconductor contacts are discussed. We find that the two barriers have different influences on the I-V characteristics of the MSM structure, one of which under the forward bias plays the role of threshold voltage if its barrier height is large and the applied voltage is small, and the other under the reverse bias controls the shapes of I-V curves. Our calculations show that the shapes of the I-V curves for the MSM structure are mainly determined by the barrier heights of the contacts and the carrier concentration. The nearly identical I-V characteristics can be obtained by using different values of the barrier heights and carrier concentration, which means that the contact type conversion can be ascribed not only to the changes of the barrier heights but also that of the carrier concentration. We also discuss the mechanisms of the ohmic-Schottky conversions and clarify the ambiguity in the literature. The possibility about the variation of the carrier concentration under the applied fields has been confirmed by experimental results.

Selenium Derivatization of Nucleic Acids for Crystallography

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

Jiang,J.; Sheng, J.; Carrasco, N.

2007-01-01

The high-resolution structure of the DNA (5'-GTGTACA-C-3') with the selenium derivatization at the 2'-position of T2 was determined via MAD and SAD phasing. The selenium-derivatized structure (1.28 {angstrom} resolution) with the 2'-Se modification in the minor groove is isomorphorous to the native structure (2.0 {angstrom}). To directly compare with the conventional bromine derivatization, we incorporated bromine into the 5-postion of T4, determined the bromine-derivatized DNA structure at 1.5 {angstrom} resolution, and found that the local backbone torsion angles and solvent hydration patterns were altered in the structure with the Br incorporation in the major groove. Furthermore, while the native andmore » Br-derivatized DNAs needed over a week to form reasonable-size crystals, we observed that the Se-derivatized DNAs grew crystals overnight with high-diffraction quality, suggesting that the Se derivatization facilitated the crystal formation. In addition, the Se-derivatized DNA sequences crystallized under a broader range of buffer conditions, and generally had a faster crystal growth rate. Our experimental results indicate that the selenium derivatization of DNAs may facilitate the determination of nucleic acid X-ray crystal structures in phasing and high-quality crystal growth. In addition, our results suggest that the Se derivatization can be an alternative to the conventional Br derivatization.« less

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

Microgravity

NASA Image and Video Library

2004-04-15

A semiconductor's usefulness is determined by how atoms are ordered within the crystal's underlying three-dimensional structure. While this mercury telluride and cadmium telluride alloy sample mixes completely in Earth -based laboratories, convective flows prevent them from mixing uniformly. In space, the ingredients mix more homogenously, resulting in a superior product.

Viscosity and Solvation

ERIC Educational Resources Information Center

Robertson, C. T.

1973-01-01

Discusses theories underlying the phenomena of solution viscosities, involving the Jones and Dole equation, B-coefficient determination, and flickering cluster model. Indicates that viscosity measurements provide a basis for the study of the structural effects of ions in aqueous solutions and are applicable in teaching high school chemistry. (CC)

Structural optimization of an alternate design for the Space Shuttle solid rocket booster field joint

NASA Technical Reports Server (NTRS)

Barthelemy, Jean-Francois M.; Rogers, James L., Jr.; Chang, Kwan J.

1987-01-01

A structural optimization procedure is used to determine the shape of an alternate design for the Shuttle's solid rocket booster field joint. In contrast to the tang and clevis design of the existing joint, this alternate design consists of two flanges bolted together. Configurations with 150 studs of 1 1/8 in diameter and 135 studs of 1 3/16 in diameter are considered. Using a nonlinear programming procedure, the joint weight is minimized under constraints on either von Mises or maximum normal stresses, joint opening and geometry. The procedure solves the design problem by replacing it by a sequence of approximate (convex) subproblems; the pattern of contact between the joint halves is determined every few cycles by a nonlinear displacement analysis. The minimum weight design has 135 studs of 1 3/16 in diameter and is designed under constraints on normal stresses. It weighs 1144 lb per joint more than the current tang and clevis design.

The dependency structure of coordinate phrases: a corpus approach.

PubMed

Temperley, David

2005-11-01

Hudson (1990) proposes that each conjunct in a coordinate phrase forms dependency relations with heads or dependents outside the coordinate phrase (the "multi-head" view). This proposal is tested through corpus analysis of Wall Street Journal text. For right-branching constituents (such as direct-object NPs), a short-long preference for conjunct ordering is observed; this is predicted by the multi-head view, under the assumption that structures resulting in shorter dependencies are preferred. A short-long preference is also observed for left-branching constituents (such as subject NPs), which is less obviously accommodated by the multi-head view but not incompatible with it. The repetition of determiners was also examined (the dog and cat versus the dog and the cat), and a stronger preference was found for repetition with singular count nouns as opposed to mass or plural nouns; this accords well with the multi-head view, under the reasoning that single-determiner constructions require crossing dependencies with count nouns but not with plural or mass nouns.

Toward pressure-induced multiferroicity in PrMn2O5

NASA Astrophysics Data System (ADS)

Peng, W.; Balédent, V.; Chattopadhyay, S.; Lepetit, M.-B.; Yahia, G.; Colin, C. V.; Gooch, M. J.; Pasquier, C. R.; Auban-Senzier, P.; Greenblatt, M.; Foury-Leylekian, P.

2017-08-01

The series of multiferroics R Mn2O5 is extensively studied for its quasicollinear spin arrangement, which results in an electrical polarization according to the exchange-striction model. Variations of the interatomic distances modified by the external pressure can strongly influence the multiferroic properties. Understanding this influence is of great importance, especially for the future realization of multiferroic devices. As PrMn2O5 is paraelectric at ambient pressure, it is the most suitable candidate to search for pressure induced multiferroicity. In this paper, we report the emergence of a new pressure induced magnetic phase in PrMn2O5 determined by powder neutron diffraction under pressure. This new magnetic phase presenting at relatively low pressure becomes completely exclusive at 8 GPa. The determination of its magnetic structure has thus been possible for the first time. More importantly, the magnetic structure stabilized under pressure should induce a strong spontaneous electric polarization due to the nearly perfect collinearity of the Mn3 + and Mn4 + spins.

Understanding the structure of chocolate

NASA Astrophysics Data System (ADS)

Schenk, H.; Peschar, R.

2004-10-01

Crystallization of cocoa-butter in the β phase from the melt under static conditions is only possible using the memory effect of cocoa-butter. Under all other conditions polymorphs with lower melting temperatures develop, whereas the β phase is the preferred one in chocolate. SAXS experiments proved 1,3-distearoyl-2-oleoylglycerol seeds with triple chain-length packing initiate the β-crystallization. Models for the different phases may be based on the crystal structure determinations of triacylglycerols. A new, patented, way of chocolate making is in development in which the traditional tempering process is replaced by another pre-crystallization process. The process is based on the use of seed crystals in the liquid phase and driven by a feedback system.

Ab initio phasing by molecular averaging in real space with new criteria: application to structure determination of a betanodavirus

PubMed Central

Yoshimura, Masato; Chen, Nai-Chi; Guan, Hong-Hsiang; Chuankhayan, Phimonphan; Lin, Chien-Chih; Nakagawa, Atsushi; Chen, Chun-Jung

2016-01-01

Molecular averaging, including noncrystallographic symmetry (NCS) averaging, is a powerful method for ab initio phase determination and phase improvement. Applications of the cross-crystal averaging (CCA) method have been shown to be effective for phase improvement after initial phasing by molecular replacement, isomorphous replacement, anomalous dispersion or combinations of these methods. Here, a two-step process for phase determination in the X-ray structural analysis of a new coat protein from a betanodavirus, Grouper nervous necrosis virus, is described in detail. The first step is ab initio structure determination of the T = 3 icosahedral virus-like particle using NCS averaging (NCSA). The second step involves structure determination of the protrusion domain of the viral molecule using cross-crystal averaging. In this method, molecular averaging and solvent flattening constrain the electron density in real space. To quantify these constraints, a new, simple and general indicator, free fraction (ff), is introduced, where ff is defined as the ratio of the volume of the electron density that is freely changed to the total volume of the crystal unit cell. This indicator is useful and effective to evaluate the strengths of both NCSA and CCA. Under the condition that a mask (envelope) covers the target molecule well, an ff value of less than 0.1, as a new rule of thumb, gives sufficient phasing power for the successful construction of new structures. PMID:27377380

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.

PDBStat: a universal restraint converter and restraint analysis software package for protein NMR.

PubMed

Tejero, Roberto; Snyder, David; Mao, Binchen; Aramini, James M; Montelione, Gaetano T

2013-08-01

The heterogeneous array of software tools used in the process of protein NMR structure determination presents organizational challenges in the structure determination and validation processes, and creates a learning curve that limits the broader use of protein NMR in biology. These challenges, including accurate use of data in different data formats required by software carrying out similar tasks, continue to confound the efforts of novices and experts alike. These important issues need to be addressed robustly in order to standardize protein NMR structure determination and validation. PDBStat is a C/C++ computer program originally developed as a universal coordinate and protein NMR restraint converter. Its primary function is to provide a user-friendly tool for interconverting between protein coordinate and protein NMR restraint data formats. It also provides an integrated set of computational methods for protein NMR restraint analysis and structure quality assessment, relabeling of prochiral atoms with correct IUPAC names, as well as multiple methods for analysis of the consistency of atomic positions indicated by their convergence across a protein NMR ensemble. In this paper we provide a detailed description of the PDBStat software, and highlight some of its valuable computational capabilities. As an example, we demonstrate the use of the PDBStat restraint converter for restrained CS-Rosetta structure generation calculations, and compare the resulting protein NMR structure models with those generated from the same NMR restraint data using more traditional structure determination methods. These results demonstrate the value of a universal restraint converter in allowing the use of multiple structure generation methods with the same restraint data for consensus analysis of protein NMR structures and the underlying restraint data.

PDBStat: A Universal Restraint Converter and Restraint Analysis Software Package for Protein NMR

PubMed Central

Tejero, Roberto; Snyder, David; Mao, Binchen; Aramini, James M.; Montelione, Gaetano T

2013-01-01

The heterogeneous array of software tools used in the process of protein NMR structure determination presents organizational challenges in the structure determination and validation processes, and creates a learning curve that limits the broader use of protein NMR in biology. These challenges, including accurate use of data in different data formats required by software carrying out similar tasks, continue to confound the efforts of novices and experts alike. These important issues need to be addressed robustly in order to standardize protein NMR structure determination and validation. PDBStat is a C/C++ computer program originally developed as a universal coordinate and protein NMR restraint converter. Its primary function is to provide a user-friendly tool for interconverting between protein coordinate and protein NMR restraint data formats. It also provides an integrated set of computational methods for protein NMR restraint analysis and structure quality assessment, relabeling of prochiral atoms with correct IUPAC names, as well as multiple methods for analysis of the consistency of atomic positions indicated by their convergence across a protein NMR ensemble. In this paper we provide a detailed description of the PDBStat software, and highlight some of its valuable computational capabilities. As an example, we demonstrate the use of the PDBStat restraint converter for restrained CS-Rosetta structure generation calculations, and compare the resulting protein NMR structure models with those generated from the same NMR restraint data using more traditional structure determination methods. These results demonstrate the value of a universal restraint converter in allowing the use of multiple structure generation methods with the same restraint data for consensus analysis of protein NMR structures and the underlying restraint data. PMID:23897031

Seismic performance for vertical geometric irregularity frame structures

NASA Astrophysics Data System (ADS)

Ismail, R.; Mahmud, N. A.; Ishak, I. S.

2018-04-01

This research highlights the result of vertical geometric irregularity frame structures. The aid of finite element analysis software, LUSAS was used to analyse seismic performance by focusing particularly on type of irregular frame on the differences in height floors and continued in the middle of the building. Malaysia’s building structures were affected once the earthquake took place in the neighbouring country such as Indonesia (Sumatera Island). In Malaysia, concrete is widely used in building construction and limited tension resistance to prevent it. Analysing structural behavior with horizontal and vertical static load is commonly analyses by using the Plane Frame Analysis. The case study of this research is to determine the stress and displacement in the seismic response under this type of irregular frame structures. This study is based on seven-storey building of Clinical Training Centre located in Sungai Buloh, Selayang, Selangor. Since the largest earthquake occurs in Acheh, Indonesia on December 26, 2004, the data was recorded and used in conducting this research. The result of stress and displacement using IMPlus seismic analysis in LUSAS Modeller Software under the seismic response of a formwork frame system states that the building is safe to withstand the ground and in good condition under the variation of seismic performance.

Effect of diurnal photosynthetic activity on the fine structure of amylopectin from normal and waxy barley starch.

PubMed

Goldstein, Avi; Annor, George; Blennow, Andreas; Bertoft, Eric

2017-09-01

The impact of diurnal photosynthetic activity on the fine structure of the amylopectin fraction of starch synthesized by normal barley (NBS) and waxy barley (WBS), the latter completely devoid of amylose biosynthesis, was determined following the cultivation under normal diurnal or constant light growing conditions. The amylopectin fine structures were analysed by characterizing its unit chain length profiles after enzymatic debranching as well as its φ,β-limit dextrins and its clusters and building blocks after their partial and complete hydrolysis with α-amylase from Bacillus amyloliquefaciens, respectively. Regardless of lighting conditions, no structural effects were found when comparing both the amylopectin side-chain distribution and the internal chain fragments of these amylopectins. However, the diurnally grown NBS and WBS both showed larger amylopectin clusters and these had lower branching density and longer average chain lengths than clusters derived from plants grown under constant light conditions. Amylopectin clusters from diurnally grown plants also consisted of a greater number of building blocks, and shorter inter-block chain lengths compared to clusters derived from plants grown under constant light. Our data demonstrate that the diurnal light regime influences the fine structure of the amylopectin component both in amylose and non-amylose starch granules. Copyright © 2017 Elsevier B.V. All rights reserved.

Three-dimensional imaging of nanoscale materials by using coherent x-rays

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

Miao, Jianwei

X-ray crystallography is currently the primary methodology used to determine the 3D structure of materials and macromolecules. However, many nanostructures, disordered materials, biomaterials, hybrid materials and biological specimens are noncrystalline and, hence, their structures are not accessible by X-ray crystallography. Probing these structures therefore requires the employment of different approaches. A very promising technique currently under rapid development is X-ray diffraction microscopy (or lensless imaging), in which the coherent X-ray diffraction pattern of a noncrystalline specimen is measured and then directly phased to obtain a high-resolution image. Through the DOE support over the past three years, we have applied X-raymore » diffraction microscopy to quantitative imaging of GaN quantum dot particles, and revealed the internal GaN-Ga2O3 core shell structure in three dimensions. By exploiting the abrupt change in the scattering cross-section near electronic resonances, we carried out the first experimental demonstration of resonant X-ray diffraction microscopy for element specific imaging. We performed nondestructive and quantitative imaging of buried Bi structures inside a Si crystal by directly phasing coherent X-ray diffraction patterns acquired below and above the Bi M5 edge. We have also applied X-ray diffraction microscopy to nondestructive imaging of mineral crystals inside biological composite materials - intramuscular fish bone - at the nanometer scale resolution. We identified mineral crystals in collagen fibrils at different stages of mineralization and proposed a dynamic mechanism to account for the nucleation and growth of mineral crystals in the collagen matrix. In addition, we have also discovered a novel 3D imaging modality, denoted ankylography, which allows for complete 3D structure determination without the necessity of sample titling or scanning. We showed that when the diffraction pattern of a finite object is sampled at a sufficiently fine scale on the Ewald sphere, the 3D structure of the object is determined by the 2D spherical pattern. We confirmed the theoretical analysis by performing 3D numerical reconstructions of a sodium silicate glass structure at 2 A resolution from a 2D spherical diffraction pattern alone. As X-ray free electron lasers are under rapid development worldwide, ankylography may open up a new horizon to obtain the 3D structure of a non-crystalline specimen from a single pulse and allow time-resolved 3D structure determination of disordered materials.« less

Overview Of Structural Behavior and Occupant Responses from Crash Test of a Composite Airplane

NASA Technical Reports Server (NTRS)

Jones, Lisa E.; Carden, Huey D.

1995-01-01

As part of NASA's composite structures crash dynamics research, a general aviation aircraft with composite wing, fuselage and empennage (but with metal subfloor structure) was crash tested at the NASA Langley Research Center Impact Research Facility. The test was conducted to determine composite aircraft structural behavior for crash loading conditions and to provide a baseline for a similar aircraft test with a modified subfloor. Structural integrity and cabin volume were maintained. Lumbar loads for dummy occupants in energy absorbing seats wer substantially lower than those in standard aircraft seats; however, loads in the standard seats were much higher that those recorded under similar conditions for an all-metallic aircraft.

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.

In situ rheology of yeast biofilms.

PubMed

Brugnoni, Lorena I; Tarifa, María C; Lozano, Jorge E; Genovese, Diego

2014-01-01

The aim of the present work was to investigate the in situ rheological behavior of yeast biofilms growing on stainless steel under static and turbulent flow. The species used (Rhodototula mucilaginosa, Candida krusei, Candida kefyr and Candida tropicalis) were isolated from a clarified apple juice industry. The flow conditions impacted biofilm composition over time, with a predominance of C. krusei under static and turbulent flow. Likewise, structural variations occurred, with a tighter appearance under dynamic flow. Under turbulent flow there was an increase of 112 μm in biofilm thickness at 11 weeks (p < 0.001) and cell morphology was governed by hyphal structures and rounded cells. Using the in situ growth method introduced here, yeast biofilms were determined to be viscoelastic materials with a predominantly solid-like behavior, and neither this nor the G'0 values were significantly affected by the flow conditions or the growth time, and at large deformations their weak structure collapsed beyond a critical strain of about 1.5-5%. The present work could represent a starting point for developing in situ measurements of yeast rheology and contribute to a thin body of knowledge about fungal biofilm formation.

The crystal chemistry of inorganic metal borohydrides and their relation to metal oxides.

PubMed

Černý, Radovan; Schouwink, Pascal

2015-12-01

The crystal structures of inorganic homoleptic metal borohydrides are analysed with respect to their structural prototypes found amongst metal oxides in the inorganic databases such as Pearson's Crystal Data [Villars & Cenzual (2015). Pearson's Crystal Data. Crystal Structure Database for Inorganic Compounds, Release 2014/2015, ASM International, Materials Park, Ohio, USA]. The coordination polyhedra around the cations and the borohydride anion are determined, and constitute the basis of the structural systematics underlying metal borohydride chemistry in various frameworks and variants of ionic packing, including complex anions and the packing of neutral molecules in the crystal. Underlying nets are determined by topology analysis using the program TOPOS [Blatov (2006). IUCr CompComm. Newsl. 7, 4-38]. It is found that the Pauling rules for ionic crystals apply to all non-molecular borohydride crystal structures, and that the latter can often be derived by simple deformation of the close-packed anionic lattices c.c.p. and h.c.p., by partially removing anions and filling tetrahedral or octahedral sites. The deviation from an ideal close packing is facilitated in metal borohydrides with respect to the oxide due to geometrical and electronic considerations of the BH4(-) anion (tetrahedral shape, polarizability). This review on crystal chemistry of borohydrides and their similarity to oxides is a contribution which should serve materials engineers as a roadmap to design new materials, synthetic chemists in their search for promising compounds to be prepared, and materials scientists in understanding the properties of novel materials.

Synthetic and structural studies on syringolin A and B reveal critical determinants of selectivity and potency of proteasome inhibition

PubMed Central

Clerc, Jérôme; Groll, Michael; Illich, Damir J.; Bachmann, André S.; Huber, Robert; Schellenberg, Barbara; Dudler, Robert; Kaiser, Markus

2009-01-01

Syrbactins, a family of natural products belonging either to the syringolin or glidobactin class, are highly potent proteasome inhibitors. Although sharing similar structural features, they differ in their macrocyclic lactam core structure and exocyclic side chain. These structural variations critically influence inhibitory potency and proteasome subsite selectivity. Here, we describe the total synthesis of syringolin A and B, which together with enzyme kinetic and structural studies, allowed us to elucidate the structural determinants underlying the proteasomal subsite selectivity and binding affinity of syrbactins. These findings were used successfully in the rational design and synthesis of a syringolin A-based lipophilic derivative, which proved to be the most potent syrbactin-based proteasome inhibitor described so far. With a Ki′ of 8.65 ± 1.13 nM for the chymotryptic activity, this syringolin A derivative displays a 100-fold higher potency than the parent compound syringolin A. In light of the medicinal relevance of proteasome inhibitors as anticancer compounds, the present findings may assist in the rational design and development of syrbactin-based chemotherapeutics. PMID:19359491

Crystal Structure of Green Fluorescent Protein Clover and Design of Clover-Based Redox Sensors.

PubMed

Campbell, Benjamin C; Petsko, Gregory A; Liu, Ce Feng

2018-02-06

We have determined the crystal structure of Clover, one of the brightest fluorescent proteins, and found that its T203H/S65G mutations relative to wild-type GFP lock the critical E222 side chain in a fixed configuration that mimics the major conformer of that in EGFP. The resulting equilibrium shift to the predominantly deprotonated chromophore increases the extinction coefficient (EC), opposes photoactivation, and is responsible for the bathochromic shift. Clover's brightness can further be attributed to a π-π stacking interaction between H203 and the chromophore. Consistent with these observations, the Clover G65S mutant reversed the equilibrium shift, dramatically decreased the EC, and made Clover photoactivatable under conditions that activated photoactivatable GFP. Using the Clover structure, we rationally engineered a non-photoactivatable redox sensor, roClover1, and determined its structure as well as that of its parental template, roClover0.1. These high-resolution structures provide deeper insights into structure-function relationships in GFPs and may aid the development of excitation-improved ratiometric biosensors. Copyright © 2017 Elsevier Ltd. All rights reserved.

The structure of Ca2+-loaded S100A2 at 1.3-Å resolution.

PubMed

Koch, Michael; Fritz, Günter

2012-05-01

S100A2 is an EF-hand calcium ion (Ca(2+))-binding protein that activates the tumour suppressor p53. In order to understand the molecular mechanisms underlying the Ca(2+) -induced activation of S100A2, the structure of Ca(2+)-bound S100A2 was determined at 1.3 Å resolution by X-ray crystallography. The structure was compared with Ca(2+) -free S100A2 and with other S100 proteins. Binding of Ca(2+) to S100A2 induces small structural changes in the N-terminal EF-hand, but a large conformational change in the C-terminal EF-hand, reorienting helix III by approximately 90°. This movement is accompanied by the exposure of a hydrophobic cavity between helix III and helix IV that represents the target protein interaction site. This molecular reorganization is associated with the breaking and new formation of intramolecular hydrophobic contacts. The target binding site exhibits unique features; in particular, the hydrophobic cavity is larger than in other Ca(2+)-loaded S100 proteins. The structural data underline that the shape and size of the hydrophobic cavity are major determinants for target specificity of S100 proteins and suggest that the binding mode for S100A2 is different from that of other p53-interacting S100 proteins. Database Structural data are available in the Protein Data Bank database under the accession number 4DUQ © 2012 The Authors Journal compilation © 2012 FEBS.

P-polarized reflectance spectroscopy: A high sensitive real-time monitoring technique to study surface kinetics under steady state epitaxial deposition conditions

NASA Technical Reports Server (NTRS)

Dietz, Nikolaus; Bachmann, Klaus J.

1995-01-01

This paper describes the results of real-time optical monitoring of epitaxial growth processes by p-polarized reflectance spectroscopy (PRS) using a single wavelength application under pulsed chemical beam epitaxy (PCBE) condition. The high surface sensitivity of PRS allows the monitoring of submonolayer precursors coverage on the surface as shown for GaP homoepitaxy and GaP on Si heteroepitaxy as examples. In the case of heteroepitaxy, the growth rate and optical properties are revealed by PRS using interference oscillations as they occur during growth. Super-imposed on these interference oscillations, the PRS signal exhibits a fine structure caused by the periodic alteration of the surface chemistry by the pulsed supply of chemical precursors. This fine structure is modeled under conditions where the surface chemistry cycles between phosphorus supersaturated and phosphorus depleted surfaces. The mathematical model describes the fine structure using a surface layer that increases during the tertiarybutyl phosphine (TBP) supply and decreases during and after the triethylgallium (TEG) pulse, which increases the growing GaP film thickness. The imaginary part of the dielectric function of the surface layer is revealed from the turning points in the fine structure, where the optical response to the first precursor pulse in the cycle sequence changes sign. The amplitude of the fine structure is determined by the surface layer thickness and the complex dielectric functions for the surface layer with the underlying bulk film. Surface kinetic data can be obtained by analyzing the rise and decay transients of the fine structure.

Tilapia and human CLIC2 structures are highly conserved.

PubMed

Zeng, Jiao; Li, Zhengjun; Lui, Eei Yin; Lam, Siew Hong; Swaminathan, Kunchithapadam

2018-01-08

Chloride intracellular channels (CLICs) exist in soluble and membrane bound forms. We have determined the crystal structure of soluble Clic2 from the euryhaline teleost fish Oreochromis mossambicus. Structural comparison of tilapia and human CLIC2 with other CLICs shows that these proteins are highly conserved. We have also compared the expression levels of clic2 in selected osmoregulatory organs of tilapia, acclimated to freshwater, seawater and hypersaline water. Structural conservation of vertebrate CLICs implies that they might play conserved roles. Also, tissue-specific responsiveness of clic2 suggests that it might be involved in iono-osmoregulation under extreme conditions in tilapia. Copyright © 2017 Elsevier Inc. All rights reserved.

Neutral Evolution of Multiple Quantitative Characters: A Genealogical Approach

PubMed Central

Griswold, Cortland K.; Logsdon, Benjamin; Gomulkiewicz, Richard

2007-01-01

The G matrix measures the components of phenotypic variation that are genetically heritable. The structure of G, that is, its principal components and their associated variances, determines, in part, the direction and speed of multivariate trait evolution. In this article we present a framework and results that give the structure of G under the assumption of neutrality. We suggest that a neutral expectation of the structure of G is important because it gives a null expectation for the structure of G from which the unique consequences of selection can be determined. We demonstrate how the processes of mutation, recombination, and drift shape the structure of G. Furthermore, we demonstrate how shared common ancestry between segregating alleles shapes the structure of G. Our results show that shared common ancestry, which manifests itself in the form of a gene genealogy, causes the structure of G to be nonuniform in that the variances associated with the principal components of G decline at an approximately exponential rate. Furthermore we show that the extent of the nonuniformity in the structure of G is enhanced with declines in mutation rates, recombination rates, and numbers of loci and is dependent on the pattern and modality of mutation. PMID:17339224

Ontogeny of plants under various gravity condition

NASA Astrophysics Data System (ADS)

Laurinavičius, R.; Švegždienṡ, D.; Raklevičienė, D.; Kenstavičienė, P.

2001-01-01

The results of experiments performed under conditions of microgravity (MG) or under its simulation on the horizontal clinostat (HC) with the callus, seedlings of various species and embryogenic structures have revealed a definite role of gravity as an ecological factor in the processes of cytomorphogenesis, growth, and development. The transformation of differentiated somatic cells of arabidopsis seed into undifferentiated callus was not inhibited under MG, though modifications of the whole callus morphology and of mean cell and nucleus size were observed. The morphogenesis of polar structures such as root-hair bearing cells of Lactuca primary root has been shown to be modified in the course of differentiation under mass acceleration diminished below 0.1 g. Seed germination and seedling morphogenesis under MG follow their normal course, but a significant stimulation of shoot growth with no effect on primary root growth has been determined. A successful in vitro regeneration of Nicotiana tabacum plantlets from leaf cells and subsequent formation of shoots and roots on a continuously rotating HC as well as the formation of viable seeds during seed-to-seed growth of Arabidopsis plants under MG have indicated that gravity plays but a limited role in the processes of embryogenesis and organogenesis.

Empirical evaluation of neutral interactions in host-parasite networks.

PubMed

Canard, E F; Mouquet, N; Mouillot, D; Stanko, M; Miklisova, D; Gravel, D

2014-04-01

While niche-based processes have been invoked extensively to explain the structure of interaction networks, recent studies propose that neutrality could also be of great importance. Under the neutral hypothesis, network structure would simply emerge from random encounters between individuals and thus would be directly linked to species abundance. We investigated the impact of species abundance distributions on qualitative and quantitative metrics of 113 host-parasite networks. We analyzed the concordance between neutral expectations and empirical observations at interaction, species, and network levels. We found that species abundance accurately predicts network metrics at all levels. Despite host-parasite systems being constrained by physiology and immunology, our results suggest that neutrality could also explain, at least partially, their structure. We hypothesize that trait matching would determine potential interactions between species, while abundance would determine their realization.

Nonlinear random response prediction using MSC/NASTRAN

NASA Technical Reports Server (NTRS)

Robinson, J. H.; Chiang, C. K.; Rizzi, S. A.

1993-01-01

An equivalent linearization technique was incorporated into MSC/NASTRAN to predict the nonlinear random response of structures by means of Direct Matrix Abstract Programming (DMAP) modifications and inclusion of the nonlinear differential stiffness module inside the iteration loop. An iterative process was used to determine the rms displacements. Numerical results obtained for validation on simple plates and beams are in good agreement with existing solutions in both the linear and linearized regions. The versatility of the implementation will enable the analyst to determine the nonlinear random responses for complex structures under combined loads. The thermo-acoustic response of a hexagonal thermal protection system panel is used to highlight some of the features of the program.

Structure determination of a major facilitator peptide transporter: Inward facing PepTSt from Streptococcus thermophilus crystallized in space group P3121

PubMed Central

Quistgaard, Esben M.; Martinez Molledo, Maria

2017-01-01

Major facilitator superfamily (MFS) peptide transporters (typically referred to as PepT, POT or PTR transporters) mediate the uptake of di- and tripeptides, and so play an important dietary role in many organisms. In recent years, a better understanding of the molecular basis for this process has emerged, which is in large part due to a steep increase in structural information. Yet, the conformational transitions underlying the transport mechanism are still not fully understood, and additional data is therefore needed. Here we report in detail the detergent screening, crystallization, experimental MIRAS phasing, and refinement of the peptide transporter PepTSt from Streptococcus thermophilus. The space group is P3121, and the protein is crystallized in a monomeric inward facing form. The binding site is likely to be somewhat occluded, as the lobe encompassing transmembrane helices 10 and 11 is markedly bent towards the central pore of the protein, but the extent of this potential occlusion could not be determined due to disorder at the apex of the lobe. Based on structural comparisons with the seven previously determined P212121 and C2221 structures of inward facing PepTSt, the structural flexibility as well as the conformational changes mediating transition between the inward open and inward facing occluded states are discussed. In conclusion, this report improves our understanding of the structure and conformational cycle of PepTSt, and can furthermore serve as a case study, which may aid in supporting future structure determinations of additional MFS transporters or other integral membrane proteins. PMID:28264013

Chaos without nonlinear dynamics.

PubMed

Corron, Ned J; Hayes, Scott T; Pethel, Shawn D; Blakely, Jonathan N

2006-07-14

A linear, second-order filter driven by randomly polarized pulses is shown to generate a waveform that is chaotic under time reversal. That is, the filter output exhibits determinism and a positive Lyapunov exponent when viewed backward in time. The filter is demonstrated experimentally using a passive electronic circuit, and the resulting waveform exhibits a Lorenz-like butterfly structure. This phenomenon suggests that chaos may be connected to physical theories whose underlying framework is not that of a traditional deterministic nonlinear dynamical system.

Pore-Scale Investigation on Stress-Dependent Characteristics of Granular Packs and Their Impact on Multiphase Fluid Distribution

NASA Astrophysics Data System (ADS)

Torrealba, V.; Karpyn, Z.; Yoon, H.; Hart, D. B.; Klise, K. A.

2013-12-01

The pore-scale dynamics that govern multiphase flow under variable stress conditions are not well understood. This lack of fundamental understanding limits our ability to quantitatively predict multiphase flow and fluid distributions in natural geologic systems. In this research, we focus on pore-scale, single and multiphase flow properties that impact displacement mechanisms and residual trapping of non-wetting phase under varying stress conditions. X-ray micro-tomography is used to image pore structures and distribution of wetting and non-wetting fluids in water-wet synthetic granular packs, under dynamic load. Micro-tomography images are also used to determine structural features such as medial axis, surface area, and pore body and throat distribution; while the corresponding transport properties are determined from Lattice-Boltzmann simulations performed on lattice replicas of the imaged specimens. Results are used to investigate how inter-granular deformation mechanisms affect fluid displacement and residual trapping at the pore-scale. This will improve our understanding of the dynamic interaction of mechanical deformation and fluid flow during enhanced oil recovery and geologic CO2 sequestration. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Experimental and Theoretical Investigations on d and f Electron Systems under High Pressure

NASA Astrophysics Data System (ADS)

Gupta, Satish C.; Joshi, K. D.; Banerjee, S.

2008-07-01

The pressure-induced electron transfer from sp to d band in transition elements, and spd to f band in the light actinides significantly influences the stability of crystal structures in these metals. Although α → ω → β phase transition with increasing pressure in group IV transition elements is well documented, the β → ω transition under pressure has not been reported until recently. Our experimental study on the β-stabilized Zr-20Nb alloy reveals that it transforms to ω phase on shock compression, whereas this transition is not seen in a hydrostatic pressure condition. The platelike morphology of ω formed under shock compression is in contrast to the fine particle morphology seen in this system under thermal treatment, which clearly indicates that the mechanism of the β → ω transformation under shock treatment involves a large shear component. In this article, we have analyzed why the ω → β transition pressures in Ti, Zr, and Hf do not follow the trend implied by the principle of corresponding states. Our analysis shows that the ω → β transition depends on how the increased d population caused by the sp → d transfer of electron is distributed among various d substates. In Th, we have analyzed the role of 5f electrons in determining the mechanical stability of fcc and bct structures under hydrostatic compressions. Our analysis shows that the fcc to bct transition in this metal, which has been reported by high-pressure experiments, occurs because of softening of the tetragonal shear modulus C' = ( C 11 - C 12)/2 under compression. From the total energy calculated as a function of specific volume, we have determined the 0 K isotherm, which is then used to deduce the shock Hugoniot. The theoretical Hugoniot compares well with the experimental data.

[Quantitative changes of main components of erythrocyte membranes which define architectonics of cells under pttg gene knockout].

PubMed

Kaniuka, O P; Filiak, Ie Z; Kulachkovs'kyĭ, O R; Osyp, Iu L; Sybirna, N O

2014-01-01

A pttg gene knockout affects the functional state of erythron in mice which could be associated with structural changes in the structure of erythrocyte membranes. The pttg gene knockout causes a significant modification of fatty acids composition of erythrocyte membrane lipids by reducing the content of palmitic acid and increasing of polyunsaturated fatty acids amount by 18%. Analyzing the erythrocyte surface architectonics of mice under pttg gene knockout, it was found that on the background of reduction of the functionally complete biconcave discs population one could observe an increase of the number of transformed cells at different degeneration stages. Researches have shown that in mice with a pttg gene knockout compared with a control group of animals cytoskeletal protein--beta-spectrin was reduced by 17.03%. However, there is a reduction of membrane protein band 3 by 33.04%, simultaneously the content of anion transport protein band 4.5 increases by 35.2% and protein band 4.2 by 32.1%. The lectin blot analysis has helped to reveal changes in the structure of the carbohydrate determinants of erythrocyte membrane glycoproteins under conditions of directed pttg gene inactivation, accompanied by changes in the type of communication, which joins the terminal residue in carbohydrate determinant of glycoproteins. Thus, a significant redistribution of protein and fatty acids contents in erythrocyte membranes that manifested in the increase of the deformed shape of red blood cells is observed underpttg gene knockout.

Synthesis and structure of a new layered oxyfluoride Sr{sub 2}ScO{sub 3}F with photocatalytic property

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

Wang, Yongkun; Tang, Kaibin, E-mail: kbtang@ustc.edu.cn; Zhu, Baichuan

2015-05-15

Highlights: • A new oxyfluoride compound Sr{sub 2}ScO{sub 3}F was prepared by a solid state route. • The structure of this compound was determined by GSAS program based on XRD data. • The photocatalytic property was investigated under UV irradiation. - Abstract: A new Ruddlesden–Popper type scandium oxyfluoride, Sr{sub 2}ScO{sub 3}F, was synthesized by a conventional solid state reaction route. The detailed structure of Sr{sub 2}ScO{sub 3}F was investigated using X-ray diffraction (XRD) and selected area electron diffraction (SAED). The disorder distribution pattern of fluorine anions was determined by the {sup 19}F nuclear magnetic resonance (NMR) spectrum. The compound crystallizesmore » in a K{sub 2}NiF{sub 4}-type tetragonal structure (space group I4/mmm) with O/F anions disordered over the apical sites of the perovskite-type Sc(O,F){sub 6} octahedron layers interleaved with strontium cations. Ultraviolet–visible (UV–vis) diffuse reflection spectrum of the prepared Sr{sub 2}ScO{sub 3}F indicates that it has an absorption in the UV–vis region. The photocatalytic activity of Sr{sub 2}ScO{sub 3}F was further investigated, showing an effective photodegradation of Rhodamine-B (RB) within 2 h under UV light irradiation.« less

Visualizing bacterial tRNA identity determinants and antideterminants using function logos and inverse function logos

PubMed Central

Freyhult, Eva; Moulton, Vincent; Ardell, David H.

2006-01-01

Sequence logos are stacked bar graphs that generalize the notion of consensus sequence. They employ entropy statistics very effectively to display variation in a structural alignment of sequences of a common function, while emphasizing its over-represented features. Yet sequence logos cannot display features that distinguish functional subclasses within a structurally related superfamily nor do they display under-represented features. We introduce two extensions to address these needs: function logos and inverse logos. Function logos display subfunctions that are over-represented among sequences carrying a specific feature. Inverse logos generalize both sequence logos and function logos by displaying under-represented, rather than over-represented, features or functions in structural alignments. To make inverse logos, a compositional inverse is applied to the feature or function frequency distributions before logo construction, where a compositional inverse is a mathematical transform that makes common features or functions rare and vice versa. We applied these methods to a database of structurally aligned bacterial tDNAs to create highly condensed, birds-eye views of potentially all so-called identity determinants and antideterminants that confer specific amino acid charging or initiator function on tRNAs in bacteria. We recovered both known and a few potentially novel identity elements. Function logos and inverse logos are useful tools for exploratory bioinformatic analysis of structure–function relationships in sequence families and superfamilies. PMID:16473848

PREvaIL, an integrative approach for inferring catalytic residues using sequence, structural, and network features in a machine-learning framework.

PubMed

Song, Jiangning; Li, Fuyi; Takemoto, Kazuhiro; Haffari, Gholamreza; Akutsu, Tatsuya; Chou, Kuo-Chen; Webb, Geoffrey I

2018-04-14

Determining the catalytic residues in an enzyme is critical to our understanding the relationship between protein sequence, structure, function, and enhancing our ability to design novel enzymes and their inhibitors. Although many enzymes have been sequenced, and their primary and tertiary structures determined, experimental methods for enzyme functional characterization lag behind. Because experimental methods used for identifying catalytic residues are resource- and labor-intensive, computational approaches have considerable value and are highly desirable for their ability to complement experimental studies in identifying catalytic residues and helping to bridge the sequence-structure-function gap. In this study, we describe a new computational method called PREvaIL for predicting enzyme catalytic residues. This method was developed by leveraging a comprehensive set of informative features extracted from multiple levels, including sequence, structure, and residue-contact network, in a random forest machine-learning framework. Extensive benchmarking experiments on eight different datasets based on 10-fold cross-validation and independent tests, as well as side-by-side performance comparisons with seven modern sequence- and structure-based methods, showed that PREvaIL achieved competitive predictive performance, with an area under the receiver operating characteristic curve and area under the precision-recall curve ranging from 0.896 to 0.973 and from 0.294 to 0.523, respectively. We demonstrated that this method was able to capture useful signals arising from different levels, leveraging such differential but useful types of features and allowing us to significantly improve the performance of catalytic residue prediction. We believe that this new method can be utilized as a valuable tool for both understanding the complex sequence-structure-function relationships of proteins and facilitating the characterization of novel enzymes lacking functional annotations. Copyright © 2018 Elsevier Ltd. All rights reserved.

Edgewise Compression Testing of STIPS-0 (Structurally Integrated Thermal Protection System)

NASA Technical Reports Server (NTRS)

Brewer, Amy R.

2011-01-01

The Structurally Integrated Thermal Protection System (SITPS) task was initiated by the NASA Hypersonics Project under the Fundamental Aeronautics Program to develop a structural load-carrying thermal protection system for use in aerospace applications. The initial NASA concept for SITPS consists of high-temperature composite facesheets (outer and inner mold lines) with a light-weight insulated structural core. An edgewise compression test was performed on the SITPS-0 test article at room temperature using conventional instrumentation and methods in order to obtain panel-level mechanical properties and behavior of the panel. Three compression loadings (10, 20 and 37 kips) were applied to the SITPS-0 panel. The panel behavior was monitored using standard techniques and non-destructive evaluation methods such as photogrammetry and acoustic emission. The elastic modulus of the SITPS-0 panel was determined to be 1.146x106 psi with a proportional limit at 1039 psi. Barrel-shaped bending of the panel and partial delamination of the IML occurred under the final loading.

Teaching the structure of immunoglobulins by molecular visualization and SDS-PAGE analysis.

PubMed

Rižner, Tea Lanišnik

2014-01-01

This laboratory class combines molecular visualization and laboratory experimentation to teach the structure of the immunoglobulins (Ig). In the first part of the class, the three-dimensional structures of the human IgG and IgM molecules available through the RCSB PDB database are visualized using freely available software. In the second part, IgG and IgM are studied using electrophoretic methods. Through SDS-PAGE analysis under reducing conditions, the students determine the number and molecular masses of the polypeptide chains, while through SDS-PAGE under nonreducing conditions, the students assess the oligomerization of these Ig molecules. The aims of this class are to expand upon the knowledge and understanding of the Ig structure that the students have gained from classroom lectures. The combination of this molecular visualization of the Ig molecules and the SDS-PAGE experimentation ensures variety in the teaching techniques, while the implication of the Ig molecules in human disease promotes interest for biomedical students. © 2014 by The International Union of Biochemistry and Molecular Biology.

Potential function of element measurement for form-finding of wide sense tensegrity

NASA Astrophysics Data System (ADS)

Soe, C. K.; Obiya, H.; Koga, D.; Nizam, Z. M.; Ijima, K.

2018-04-01

Tensegrity is a unique morphological structure in which disconnected compression members and connected tension members make the whole structure in self-equilibrium. Many researches have been done on tensegrity structure because of its mysteriousness in form-finding analysis. This study is proposed to investigate the trends and to group into some patterns of the shape that a tensegrity structure can have under the same connectivity and support condition. In this study, tangent stiffness method adopts two different functions, namely power function and logarithm function to element measurement. Numerical examples are based on a simplex initial shape with statically determinate support condition to examine the pure effectiveness of two proposed methods. The tangent stiffness method that can evaluate strict rigid body displacement of elements has a superiority to define various measure potentials and to allow the use of virtual element stiffness freely. From the results of numerical examples, the finding of the dominant trends and patterns of the equilibrium solutions is achieved although it has many related solutions under the same circumstances.

Navier-Stokes structure of merged layer flow on the spherical nose of a space vehicle

NASA Technical Reports Server (NTRS)

Jain, A. C.; Woods, G. H.

1988-01-01

Hypersonic merged layer flow on the forepart of a spherical surface of a space vehicle has been investigated on the basis of the full steady-state Navier-Stokes equations using slip and temperature jump boundary conditions at the surface and free-stream conditions far from the surface. The shockwave-like structure was determined as part of the computations. Using an equivalent body concept, computations were carried out under conditions that the Aeroassist Flight Experiment (AFE) Vehicle would encounter at 15 and 20 seconds in its flight path. Emphasis was placed on understanding the basic nature of the flow structure under low density conditions. Particular attention was paid to the understanding of the structure of the outer shockwave-like region as the fluid expands around the sphere. Plots were drawn for flow profiles and surface characteristics to understand the role of dissipation processes in the merged layer of the spherical nose of the vehicle.

Models for the Immediate Environment of Ions in Aqueous Solutions of Neodymium Chloride

NASA Astrophysics Data System (ADS)

Smirnov, P. R.; Grechin, O. V.

2018-01-01

Radial distribution functions of neodymium chloride aqueous solutions in a wide range of concentrations under ambient conditions are calculated from experimental data obtained earlier via X-ray diffraction analysis. Different models of the structural organization of the system are developed. The optimum versions are determined by calculating theoretical functions for each model and comparing their fit to the experimental functions. Such quantitative characteristics of the immediate environment of Nd3+ and Cl- ions as coordination numbers, interparticle distances, and varieties of ion pairs are determined. It is shown that the average number of water molecules in the first coordination sphere of the cation falls from 9 to 6.2 as the concentration rises. The structure of the systems over the whole range of concentrations is determined by ion associates of the noncontact type.

Invasion fitness for gene-culture co-evolution in family-structured populations and an application to cumulative culture under vertical transmission.

PubMed

Mullon, Charles; Lehmann, Laurent

2017-08-01

Human evolution depends on the co-evolution between genetically determined behaviors and socially transmitted information. Although vertical transmission of cultural information from parent to offspring is common in hominins, its effects on cumulative cultural evolution are not fully understood. Here, we investigate gene-culture co-evolution in a family-structured population by studying the invasion fitness of a mutant allele that influences a deterministic level of cultural information (e.g., amount of knowledge or skill) to which diploid carriers of the mutant are exposed in subsequent generations. We show that the selection gradient on such a mutant, and the concomitant level of cultural information it generates, can be evaluated analytically under the assumption that the cultural dynamic has a single attractor point, thereby making gene-culture co-evolution in family-structured populations with multigenerational effects mathematically tractable. We apply our result to study how genetically determined phenotypes of individual and social learning co-evolve with the level of adaptive information they generate under vertical transmission. We find that vertical transmission increases adaptive information due to kin selection effects, but when information is transmitted as efficiently between family members as between unrelated individuals, this increase is moderate in diploids. By contrast, we show that the way resource allocation into learning trades off with allocation into reproduction (the "learning-reproduction trade-off") significantly influences levels of adaptive information. We also show that vertical transmission prevents evolutionary branching and may therefore play a qualitative role in gene-culture co-evolutionary dynamics. More generally, our analysis of selection suggests that vertical transmission can significantly increase levels of adaptive information under the biologically plausible condition that information transmission between relatives is more efficient than between unrelated individuals. Copyright © 2017 Elsevier Inc. All rights reserved.

Structure of selenium incorporated in pyrite and mackinawite as determined by XAFS analyses

NASA Astrophysics Data System (ADS)

Diener, A.; Neumann, T.; Kramar, U.; Schild, D.

2012-05-01

Selenium has a toxic potential leading to diseases by ingestion and a radiotoxic potential as 79Se radionuclide if discharged from a high-level nuclear waste repository in deep geological formations into the biosphere. Selenium is often associated with sulfides, such as pyrite, the most important near-surface iron sulfide and constituent of host rocks and bentonite backfills considered for radioactive waste disposal. This study was aimed at investigating the incorporation of Se2- and Se4+ into pyrite and mackinawite to determine the relevance of iron sulfides to Se retention and the type of structural bonding. The syntheses of pyrite and mackinawite occurred via direct precipitation in batches and also produced coatings on natural pyrite in mixed-flow reactor experiments (MFR) under anoxic conditions at Se concentrations in the solutions of up to 10- 3 mol/L. Mineralogical analyses by SEM and XRD reveal the formation of pyrite and mackinawite phases. The average Se2- uptake in pyrite in batch experiments amounts to 98.6%. In MFR syntheses, it reaches 99.5%, both suggesting a high potential for retention. XAFS results indicate a substitution of sulfur by selenide during instantaneous precipitation in highly supersaturated solutions only. In selenide-doted mackinawite S2- was substituted by Se2-, resulting in a mackinawite-type compound. S- is substituted by Se- in selenide-doted pyrite, yielding a FeSSe compound as a slightly distorted pyrite structure. Under slighter supersaturated conditions, XAFS results indicate an incorporation of Se2- and Se4+ predominantly as Se0. This study shows that a substitution of S by Se in iron sulfides is probable only for highly supersaturated solutions under acidic and anoxic conditions. Under closer equilibrium conditions, Se0 is expected to be the most stable species.

Monazite-type SrCr O 4 under compression

DOE PAGES

Gleissner, J.; Errandonea, Daniel; Segura, A.; ...

2016-10-20

We report a high-pressure study of monoclinic monazite-type SrCrO 4 up to 26 GPa. Therein we combined x-ray diffraction, Raman, and optical-absorption measurements with ab initio calculations, to find a pressure-induced structural phase transition of SrCrO 4 near 8-9 GPa. Evidence of a second phase transition was observed at 10-13 GPa. The crystal structures of the high-pressure phases were assigned to the tetragonal scheelite-type and monoclinic AgMnO 4-type structures. Both transitions produce drastic changes in the electronic band gap and phonon spectrum of SrCrO 4. We determined the pressure evolution of the band gap for the low- and high-pressure phasesmore » as well as the frequencies and pressure dependencies of the Raman-active modes. In all three phases most Raman modes harden under compression, however the presence of low-frequency modes which gradually soften is also detected. In monazite-type SrCrO 4, the band gap blueshifts under compression, but the transition to the scheelite phase causes an abrupt decrease of the band gap in SrCrO 4. Calculations showed good agreement with experiments and were used to better understand the experimental results. From x-ray-diffraction studies and calculations we determined the pressure dependence of the unit-cell parameters of the different phases and their ambient-temperature equations of state. The results are compared with the high-pressure behavior of other monazites, in particular PbCrO 4. A comparison of the high-pressure behavior of the electronic properties of SrCrO 4 (SrWO 4) and PbCrO 4 (PbWO 4) will also be made. Lastly, the possible occurrence of a third structural phase transition is discussed.« less

Blasting response of the Eiffel Tower

NASA Astrophysics Data System (ADS)

Horlyck, Lachlan; Hayes, Kieran; Caetano, Ryan; Tahmasebinia, Faham; Ansourian, Peter; Alonso-Marroquin, Fernando

2016-08-01

A finite element model of the Eiffel Tower was constructed using Strand7 software. The model replicates the existing tower, with dimensions justified through the use of original design drawings. A static and dynamic analysis was conducted to determine the actions of the tower under permanent, imposed and wind loadings, as well as under blast pressure loads and earthquake loads due to an explosion. It was observed that the tower utilises the full axial capacity of individual members by acting as a `truss of trusses'. As such, permanent and imposed loads are efficiently transferred to the primary columns through compression, while wind loads induce tensile forces in the windward legs and compressive forces in the leeward. Under blast loading, the tower experienced both ground vibrations and blast pressures. Ground vibrations induced a negligibly small earthquake loading into the structure which was ignored in subsequent analyses. The blast pressure was significant, and a dynamic analysis of this revealed that further research is required into the damping qualities of the structure due to soil and mechanical properties. In the worst case scenario, the blast was assumed to completely destroy several members in the adjacent leg. Despite this weakened condition, it was observed that the tower would still be able to sustain static loads, at least for enough time for occupant evacuation. Further, an optimised design revealed the structure was structurally sound under a 46% reduction of the metal tower's mass.

On the Structure Sensitivity of Formic Acid Decomposition on Cu Catalysts

DOE PAGES

Li, Sha; Scaranto, Jessica; Mavrikakis, Manos

2016-08-03

Catalytic decomposition of formic acid (HCOOH) has attracted substantial attention since HCOOH is a major by-product in biomass reforming, a promising hydrogen carrier, and also a potential low temperature fuel cell feed. Despite the abundance of experimental studies for vapor-phase HCOOH decomposition on Cu catalysts, the reaction mechanism and its structure sensitivity is still under debate. In this work, self-consistent, periodic density functional theory calculations were performed on three model surfaces of copper—Cu(111), Cu(100) and Cu(211), and both the HCOO (formate)-mediated and COOH (carboxyl)-mediated pathways were investigated for HCOOH decomposition. The energetics of both pathways suggest that the HCOO-mediated routemore » is more favorable than the COOH-mediated route on all three surfaces, and that HCOOH decomposition proceeds through two consecutive dehydrogenation steps via the HCOO intermediate followed by the recombinative desorption of H 2. On all three surfaces, HCOO dehydrogenation is the likely rate determining step since it has the highest transition state energy and also the highest activation energy among the three catalytic steps in the HCOO pathway. The reaction is structure sensitive on Cu catalysts since the examined three Cu facets have dramatically different binding strengths for the key intermediate HCOO and varied barriers for the likely rate determining step—HCOO dehydrogenation. Cu(100) and Cu(211) bind HCOO much more strongly than Cu(111), and they are also characterized by potential energy surfaces that are lower in energy than that for the Cu(111) facet. Coadsorbed HCOO and H represents the most stable state along the reaction coordinate, indicating that, under reaction conditions, there might be a substantial surface coverage of the HCOO intermediate, especially at under-coordinated step, corner or defect sites. Therefore, under reaction conditions, HCOOH decomposition is predicted to occur most readily on the terrace sites of Cu nanoparticles. Finally, as a result, we hereby present an example of a fundamentally structure-sensitive reaction, which may present itself as structure-insensitive in typical varied particle-size experiments.« less

Evaluation of Students' Understanding of Thermal Concepts in Everyday Contexts

ERIC Educational Resources Information Center

Chu, Hye-Eun; Treagust, David F.; Yeo, Shelley; Zadnik, Marjan

2012-01-01

The aims of this study were to determine the underlying conceptual structure of the thermal concept evaluation (TCE) questionnaire, a pencil-and-paper instrument about everyday contexts of heat, temperature, and heat transfer, to investigate students' conceptual understanding of thermal concepts in everyday contexts across several school years and…

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

Yokosawa, A.

The first polarized collider where we collide 250-GeV/c beams of 70% polarized protons at high luminosity is under construction. This will allow a determination of the nucleon spin-dependent structure functions over a large range in x and a collection of sufficient W and Z events to investigate extremely interesting spin-related phenomena.

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

Yokosawa, A.

The first polarized collider where one collides 250-GeV/c beams of 70% polarized protons at high luminosity is under construction. This will allow a determination of the nucleon spin-dependent structure functions over a large range in x and a collection of sufficient W and Z events to investigate extremely interesting spin-related phenomena.

26 CFR 1.263(a)-0 - Outline of regulations under section 263(a).

Code of Federal Regulations, 2014 CFR

2014-04-01

... amounts paid for improvements. (e) Determining the unit of property. (1) In general. (2) Building. (i) In general. (ii) Application of improvement rules to a building. (A) Building structure. (B) Building system. (iii) Condominium. (A) In general. (B) Application of improvement rules to a condominium. (iv...

Noncanonical structures and their thermodynamics of DNA and RNA under molecular crowding: beyond the Watson-Crick double helix.

PubMed

Sugimoto, Naoki

2014-01-01

How does molecular crowding affect the stability of nucleic acid structures inside cells? Water is the major solvent component in living cells, and the properties of water in the highly crowded media inside cells differ from that in buffered solution. As it is difficult to measure the thermodynamic behavior of nucleic acids in cells directly and quantitatively, we recently developed a cell-mimicking system using cosolutes as crowding reagents. The influences of molecular crowding on the structures and thermodynamics of various nucleic acid sequences have been reported. In this chapter, we discuss how the structures and thermodynamic properties of nucleic acids differ under various conditions such as highly crowded environments, compartment environments, and in the presence of ionic liquids, and the major determinants of the crowding effects on nucleic acids are discussed. The effects of molecular crowding on the activities of ribozymes and riboswitches on noncanonical structures of DNA- and RNA-like quadruplexes that play important roles in transcription and translation are also described. © 2014 Elsevier Inc. All rights reserved.

Lack of congruence in species diversity indices and community structures of planktonic groups based on local environmental factors.

PubMed

Doi, Hideyuki; Chang, Kwang-Hyeon; Nishibe, Yuichiro; Imai, Hiroyuki; Nakano, Shin-ichi

2013-01-01

The importance of analyzing the determinants of biodiversity and community composition by using multiple trophic levels is well recognized; however, relevant data are lacking. In the present study, we investigated variations in species diversity indices and community structures of the plankton taxonomic groups-zooplankton, rotifers, ciliates, and phytoplankton-under a range of local environmental factors in pond ecosystems. For each planktonic group, we estimated the species diversity index by using linear models and analyzed the community structure by using canonical correspondence analysis. We showed that the species diversity indices and community structures varied among the planktonic groups and according to local environmental factors. The observed lack of congruence among the planktonic groups may have been caused by niche competition between groups with similar trophic guilds or by weak trophic interactions. Our findings highlight the difficulty of predicting total biodiversity within a system, based upon a single taxonomic group. Thus, to conserve the biodiversity of an ecosystem, it is crucial to consider variations in species diversity indices and community structures of different taxonomic groups, under a range of local conditions.

Testing a structural model for viral DNA packaging motor function by optical tweezers measurements, site directed mutagenesis, and molecular dynamics calculations

NASA Astrophysics Data System (ADS)

Keller, Nicholas A.; Migliori, Amy D.; Arya, Gaurav; Rao, Venigalla B.; Smith, Douglas E.

2013-09-01

Many double-stranded DNA viruses employ a molecular motor to package DNA into preformed capsid shells. Based on structures of phage T4 motor proteins determined by X-ray crystallography and cryo-electron microscopy, Rao, Rossmann and coworkers recently proposed a structural model for motor function. They proposed that DNA is ratcheted by a large conformational change driven by electrostatic interactions between charged residues at an interface between two globular domains of the motor protein. We have conducted experiments to test this model by studying the effect on packaging under applied load of site-directed changes altering these residues. We observe significant impairment of packaging activity including reductions in packaging rate, percent time packaging, and time active under high load. We show that these measured impairments correlate well with alterations in free energies associated with the conformational change predicted by molecular dynamics simulations.

The synthesis and crystal structure of 2-[4(S)-4,5-dihydro-4-phenyl-2-oxazolinyl]-benzenamine, and 2-[4(S)-4,5-dihydro-4-benzyl-2-oxazolinyl]-benzenamine

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

Mei Luo, E-mail: Lmhh5523385@yahoo.cn; Hai Zhangjia; Hao Yin

2010-12-15

Two oxazolines compound 1a and 1b, 2-[4(S)-4,5-dihydro-4-phenyl-2-ozazolinyl-benzenamine, and (C{sub 15}H{sub 14}N{sub 2}O), 2-[4(S)-4,5-dihydro-4-benzyl-2-ozazolinyl-benzenamine (C{sub 16}H{sub 16}N{sub 2}O) were obtained in moderate yield from the reactions of 2-aminobenzonitrile with optically active L-(+)-Phenylglycinol and L-(+)-Phenylalaninol, respectively, in chlorobenzene under dry, anaerobic conditions. ZnCl{sub 2} was dried under vacuum and acted as a Lewis acid catalyst in this reaction. The structures of 1a and 1b were determined by X-ray diffraction and NMR. There exist intra- and intermolecular N-H-N hydrogen bonds in the crystal structure.

Probabilistic safety analysis of earth retaining structures during earthquakes

NASA Astrophysics Data System (ADS)

Grivas, D. A.; Souflis, C.

1982-07-01

A procedure is presented for determining the probability of failure of Earth retaining structures under static or seismic conditions. Four possible modes of failure (overturning, base sliding, bearing capacity, and overall sliding) are examined and their combined effect is evaluated with the aid of combinatorial analysis. The probability of failure is shown to be a more adequate measure of safety than the customary factor of safety. As Earth retaining structures may fail in four distinct modes, a system analysis can provide a single estimate for the possibility of failure. A Bayesian formulation of the safety retaining walls is found to provide an improved measure for the predicted probability of failure under seismic loading. The presented Bayesian analysis can account for the damage incurred to a retaining wall during an earthquake to provide an improved estimate for its probability of failure during future seismic events.

Simulation Analysis of Fluid-Structure Interaction of High Velocity Environment Influence on Aircraft Wing Materials under Different Mach Numbers.

PubMed

Zhang, Lijun; Sun, Changyan

2018-04-18

Aircraft service process is in a state of the composite load of pressure and temperature for a long period of time, which inevitably affects the inherent characteristics of some components in aircraft accordingly. The flow field of aircraft wing materials under different Mach numbers is simulated by Fluent in order to extract pressure and temperature on the wing in this paper. To determine the effect of coupling stress on the wing’s material and structural properties, the fluid-structure interaction (FSI) method is used in ANSYS-Workbench to calculate the stress that is caused by pressure and temperature. Simulation analysis results show that with the increase of Mach number, the pressure and temperature on the wing’s surface both increase exponentially and thermal stress that is caused by temperature will be the main factor in the coupled stress. When compared with three kinds of materials, titanium alloy, aluminum alloy, and Haynes alloy, carbon fiber composite material has better performance in service at high speed, and natural frequency under coupling pre-stressing will get smaller.

Simulation Analysis of Fluid-Structure Interaction of High Velocity Environment Influence on Aircraft Wing Materials under Different Mach Numbers

PubMed Central

Sun, Changyan

2018-01-01

Aircraft service process is in a state of the composite load of pressure and temperature for a long period of time, which inevitably affects the inherent characteristics of some components in aircraft accordingly. The flow field of aircraft wing materials under different Mach numbers is simulated by Fluent in order to extract pressure and temperature on the wing in this paper. To determine the effect of coupling stress on the wing’s material and structural properties, the fluid-structure interaction (FSI) method is used in ANSYS-Workbench to calculate the stress that is caused by pressure and temperature. Simulation analysis results show that with the increase of Mach number, the pressure and temperature on the wing’s surface both increase exponentially and thermal stress that is caused by temperature will be the main factor in the coupled stress. When compared with three kinds of materials, titanium alloy, aluminum alloy, and Haynes alloy, carbon fiber composite material has better performance in service at high speed, and natural frequency under coupling pre-stressing will get smaller. PMID:29670023

Structural health monitoring (vibration) as a tool for identifying structural alterations of the lumbar spine: a twin control study.

PubMed

Kawchuk, Gregory N; Hartvigsen, Jan; Edgecombe, Tiffany; Prasad, Narasimha; van Dieen, Jaap H

2016-03-11

Structural health monitoring (SHM) is an engineering technique used to identify mechanical abnormalities not readily apparent through other means. Recently, SHM has been adapted for use in biological systems, but its invasive nature limits its clinical application. As such, the purpose of this project was to determine if a non-invasive form of SHM could identify structural alterations in the spines of living human subjects. Lumbar spines of 10 twin pairs were visualized by magnetic resonance imaging then assessed by a blinded radiologist to determine whether twin pairs were structurally concordant or discordant. Vibration was then applied to each subject's spine and the resulting response recorded from sensors overlying lumbar spinous processes. The peak frequency, area under the curve and the root mean square were computed from the frequency response function of each sensor. Statistical analysis demonstrated that in twins whose structural appearance was discordant, peak frequency was significantly different between twin pairs while in concordant twins, no outcomes were significantly different. From these results, we conclude that structural changes within the spine can alter its vibration response. As such, further investigation of SHM to identify spinal abnormalities in larger human populations is warranted.

Gas-phase conformations of 2-methyl-1,3-dithiolane investigated by microwave spectroscopy

NASA Astrophysics Data System (ADS)

Van, Vinh; Stahl, Wolfgang; Schwell, Martin; Nguyen, Ha Vinh Lam

2018-03-01

The conformational analysis of 2-methyl-1,3-dithiolane using quantum chemical calculations at some levels of theory yielded only one stable conformer with envelope geometry. However, other levels of theory indicated two envelope conformers. Analysis of the microwave spectrum recorded using two molecular jet Fourier transform microwave spectrometers covering the frequency range from 2 to 40 GHz confirms that only one conformer exists under jet conditions. The experimental spectrum was reproduced using a rigid-rotor model with centrifugal distortion correction within the measurement accuracy of 1.5 kHz, and molecular parameters were determined with very high accuracy. The gas phase structure of the title molecule is compared with the structures of other related molecules studied under the same experimental conditions.

Dual structural transition in small nanoparticles of Cu-Au alloy

NASA Astrophysics Data System (ADS)

Gafner, Yuri; Gafner, Svetlana; Redel, Larisa; Zamulin, Ivan

2018-02-01

Cu-Au alloy nanoparticles are known to be widely used in the catalysis of various chemical reactions as it was experimentally defined that in many cases the partial substitution of copper with gold increases catalytic activity. However, providing the reaction capacity of alloy nanoparticles the surface electronic structure strongly depends on their atomic ordering. Therefore, to theoretically determine catalytic properties, one needs to use a most real structural model complying with Cu-Au nanoparticles under various external influences. So, thermal stability limits were studied for the initial L12 phase in Cu3Au nanoalloy clusters up to 8.0 nm and Cu-Au clusters up to 3.0 nm at various degrees of Au atom concentration, with molecular dynamics method using a modified tight-binding TB-SMA potential. Dual structural transition L12 → FCC and further FCC → Ih is shown to be possible under the thermal factor in Cu3Au and Cu-Au clusters with the diameter up to 3.0 nm. The temperature of the structural transition FCC → Ih is established to decrease for small particles of Cu-Au alloy under the increase of Au atom concentration. For clusters with this structural transition, the melting point is found to be a linear increasing function of concentration, and for clusters without FCC → Ih structural transition, the melting point is a linear decreasing function of Au content. Thus, the article shows that doping Cu nanoclusters with Au atoms allows to control the forming structure as well as the melting point.

Surface atomic structure characterization of SnSe and black phosphorus using selected area uLEED-IV via LEEM

NASA Astrophysics Data System (ADS)

Dai, Zhongwei; Grady, Maxwell; Yu, Jiexiang; Zang, Jiadong; Pohl, Karsten; Jin, Wencan; Kim, Young Duck; Hone, James; Dadap, Jerry; Osgood, Richard; Sadowski, Jerzy; Vishwanath, Suresh; Xing, Huili

Selected area diffraction intensity-voltage (μLEED-IV) analysis via low energy electron microscopy (LEEM) has the combined functionality of atomic surface structure determination and μm area selectivity, making it ideal for structural investigations of 2-D materials. SnSe thin films have been predicted and observed to be topological crystalline insulators. Previous studies suggested that SnSe has a preferred Se-terminated surface configuration. Using μLEED-IV, we determined that SnSe has, on the contrary, a stable Sn termination. This surface is stabilized through an oscillatory interlayer relaxation, which agrees with previous DFT predictions. Black phosphorus (BP) has an intrinsic layer-dependent bandgap ranging from 0.3 eV to 2 eV. Previous STM and DFT studies suggested BP surfaces have a buckling of 0.02 Å to 0.06 Å. We experimentally determined that the surface buckling of BP to be near 0.2 Å. We further propose, using DFT calculations, that this large surface buckling is induced by the presence of surface defects. The influence of this surface buckling on the electronic structures of BP is under investigation.

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

Liu, Cong; Sawaya, Michael R.; Eisenberg, David

{beta}{sub 2}-microglobulin ({beta}{sub 2}-m) is the light chain of the type I major histocompatibility complex. It deposits as amyloid fibrils within joints during long-term hemodialysis treatment. Despite the devastating effects of dialysis-related amyloidosis, full understanding of how fibrils form from soluble {beta}{sub 2}-m remains elusive. Here we show that {beta}{sub 2}-m can oligomerize and fibrillize via three-dimensional domain swapping. Isolating a covalently bound, domain-swapped dimer from {beta}{sub 2}-m oligomers on the pathway to fibrils, we were able to determine its crystal structure. The hinge loop that connects the swapped domain to the core domain includes the fibrillizing segment LSFSKD, whosemore » atomic structure we also determined. The LSFSKD structure reveals a class 5 steric zipper, akin to other amyloid spines. The structures of the dimer and the zipper spine fit well into an atomic model for this fibrillar form of {beta}{sub 2}-m, which assembles slowly under physiological conditions.« less

Development of an embedded thin-film strain-gauge-based SHM network into 3D-woven composite structure for wind turbine blades

NASA Astrophysics Data System (ADS)

Zhao, Dongning; Rasool, Shafqat; Forde, Micheal; Weafer, Bryan; Archer, Edward; McIlhagger, Alistair; McLaughlin, James

2017-04-01

Recently, there has been increasing demand in developing low-cost, effective structure health monitoring system to be embedded into 3D-woven composite wind turbine blades to determine structural integrity and presence of defects. With measuring the strain and temperature inside composites at both in-situ blade resin curing and in-service stages, we are developing a novel scheme to embed a resistive-strain-based thin-metal-film sensory into the blade spar-cap that is made of composite laminates to determine structural integrity and presence of defects. Thus, with fiberglass, epoxy, and a thinmetal- film sensing element, a three-part, low-cost, smart composite laminate is developed. Embedded strain sensory inside composite laminate prototype survived after laminate curing process. The internal strain reading from embedded strain sensor under three-point-bending test standard is comparable. It proves that our proposed method will provide another SHM alternative to reduce sensing costs during the renewable green energy generation.

Monitoring the bending and twist of morphing structures

NASA Astrophysics Data System (ADS)

Smoker, J.; Baz, A.

2008-03-01

This paper presents the development of the theoretical basis for the design of sensor networks for determining the 2-dimensioal shape of morphing structures by monitoring simultaneously the bending and twist deflections. The proposed development is based on the non-linear theory of finite elements to extract the transverse linear and angular deflections of a plate-like structure. The sensors outputs are wirelessly transmitted to the command unit to simultaneously compute maps of the linear and angular deflections and maps of the strain distribution of the entire structure. The deflection and shape information are required to ascertain that the structure is properly deployed and that its surfaces are operating wrinkle-free. The strain map ensures that the structure is not loaded excessively to adversely affect its service life. The developed theoretical model is validated experimentally using a prototype of a variable cambered span morphing structure provided with a network of distributed sensors. The structure/sensor network system is tested under various static conditions to determine the response characteristics of the proposed sensor network as compared to other conventional sensor systems. The presented theoretical and experimental techniques can have a great impact on the safe deployment and effective operation of a wide variety of morphing and inflatable structures such as morphing aircraft, solar sails, inflatable wings, and large antennas.

Study of Ni-Mo electrodeposition in direct and pulse-reverse current

NASA Astrophysics Data System (ADS)

Stryuchkova, Yu M.; Rybin, N. B.; Suvorov, D. V.; Gololobov, G. P.; Tolstoguzov, A. B.; Tarabrin, D. Yu; Serpova, M. A.; Korotchenko, V. A.; Slivkin, E. V.

2017-05-01

Process of electrochemical deposition of the coating based on a binary nickel-molybdenum alloy onto a nickel substrate under pulse mode with current reverse within the range of current density change from 2 to 9 A/dm2 has been researched. Coating structure and its surface morphology have been studied. Method of X-ray energy dispersive spectroscopy has determined a percentage ratio of alloy components in the coating. Mode to obtain the densest and smoothest deposits has been identified under considered terms.

Experimental Study of Fluid Structure Interaction Effects on Metal Plates Under Fully Developed Laminar Flow

DTIC Science & Technology

2011-12-01

UU NSN 7540–01–280–5500 Standard Form 298 (Rev. 8–98) Prescribed by ANSI Std. Z39.18 ii THIS PAGE INTENTIONALLY LEFT BLANK iii Approved for...modeled using the finite element analysis simulation code, ANSYS 13.0. The main objective of these simulations was to determine the location at which...transient response of the test plate under FSI conditions, computational studies were carried out in ANSYS 13.0 Multi-field (MFX) simulation

Transformations of Supercooled Austenite in a Promising High-Strength Steel Grade Under Continuous Cooling Conditions

NASA Astrophysics Data System (ADS)

Maisuradze, M. V.; Ryzhkov, M. A.; Yudin, Yu. V.; Kuklina, A. A.

2017-11-01

Special features of the transformations of supercooled austenite occurring under continuous cooling of a promising high-strength steel grade not standardized in the Russian Federation are determined. A method for evaluating the volume fractions of structure constituents formed in the steel as a result of cooling from 925°C at various constant rates within 0.025 - 75 K/sec is proposed and tested. The results are generalized in the form of a thermokinetic diagram of transformations of supercooled austenite.

Rearming for the Cold War, 1945-1960 (History of Acquisition in the Department of Defense. Volume 1)

DTIC Science & Technology

2012-01-01

loss of experts from industry and the universities.9S Compton echoed this view in his resignation letter to Truman, saying that the part-time...had previously "hampered" the control of military production. But, he went on to say , "The underlying information needed for the preparation of firm... say "stop this tinkering." Bradley said that under the present defense structure the services, the users of the equipment, determined when

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

Thein, Pyi Soe, E-mail: pyisoethein@yahoo.com; Pramumijoyo, Subagyo; Wilopo, Wahyu

In this study, we investigated the strong ground motion characteristics under Palu City, Indonesia. The shear wave velocity structures evaluated by eight microtremors measurement are the most applicable to determine the thickness of sediments and average shear wave velocity with Vs ≤ 300 m/s. Based on subsurface underground structure models identified, earthquake ground motion was estimated in the future Palu-Koro earthquake by using statistical green’s function method. The seismic microzonation parameters were carried out by considering several significant controlling factors on ground response at January 23, 2005 earthquake.

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

Changes in the state of heat-resistant steel induced by repeated hot deformation

NASA Astrophysics Data System (ADS)

Lyubimova, Lyudmila L.; Fisenko, Roman N.; Tashlykov, Alexander A.; Tabakaev, Roman B.

2018-01-01

This work deals with the problems of structural regeneration by thermal restoration treatment (TRT). These include the lack of a structural sign showing that TRT is possible, a consensus on TRT modes, the data on the necessary relaxation depth of residual stresses, or criteria of structural restoration. Performing a TRT without solving these problems may deteriorate the properties of steel or even accelerate its destruction. With this in view, the purpose of this work is to determine experimentally how the residual stress state changes under thermal and mechanical loads in order to specify the signs of the restoration of structure and structural stability. The object of this research is unused 12Cr1MoV steel that has been aged naturally for 13 years. Using X-ray dosimetry with X-ray spectral analysis, we study the distribution of internal residual stresses of the first kind during the repeated hot deformation. After repeated thermal deformation, the sample under study transforms from a viscoelastic Maxwell material into a Kelvin-Voigt material, which facilitates structural stabilization. A sign of this is the relaxation limit increase, prevention of continuous decay of an α-solid solution of iron and restoration of the lattice parameter.

Mn0.95I0.02[PO3(OH)] · 2H2O phosphate-iodate, an inorganic analogue of phosphonates

NASA Astrophysics Data System (ADS)

Belokoneva, E. L.; Dimitrova, O. V.; Volkov, A. S.

2015-09-01

The new Mn0.95I0.02[PO3(OH)] · 2H2O phosphate-iodate (space group Pnam = Pnma, D {2/h 16}) is obtained under hydrothermal conditions. The crystal structure is determined without preliminary knowledge of the chemical formula. The structure consists of layers of MnО6 octahedra connected with PO4 tetrahedra. Water molecules are located between the layers. [IO3]- groups having a typical umbrella-like coordination are statistically implanted in layers of MnО6 octahedra at a distance of 1.2 Å from Mn atoms. Their content in the crystal is minor. The structures of the phosphate-iodate coincides with the structures of phosphonates with consideration for the replacement of one (OH) vertex of the РО4 tetrahedron by the organic methyl radical СН3. In the structures of phosphonates and earlier studied phosphates, identical layers are distinguished and the cause of the existence of two MDO varieties is established based on the analysis within the OD theory. Possible hybrid structures derived from the prototypes under consideration are predicted.

ModeRNA server: an online tool for modeling RNA 3D structures.

PubMed

Rother, Magdalena; Milanowska, Kaja; Puton, Tomasz; Jeleniewicz, Jaroslaw; Rother, Kristian; Bujnicki, Janusz M

2011-09-01

The diverse functional roles of non-coding RNA molecules are determined by their underlying structure. ModeRNA server is an online tool for RNA 3D structure modeling by the comparative approach, based on a template RNA structure and a user-defined target-template sequence alignment. It offers an option to search for potential templates, given the target sequence. The server also provides tools for analyzing, editing and formatting of RNA structure files. It facilitates the use of the ModeRNA software and offers new options in comparison to the standalone program. ModeRNA server was implemented using the Python language and the Django web framework. It is freely available at http://iimcb.genesilico.pl/modernaserver. iamb@genesilico.pl.

Parametric Stiffness Control of Flexible Structures

NASA Technical Reports Server (NTRS)

Moon, F. C.; Rand, R. H.

1985-01-01

An unconventional method for control of flexible space structures using feedback control of certain elements of the stiffness matrix is discussed. The advantage of using this method of configuration control is that it can be accomplished in practical structures by changing the initial stress state in the structure. The initial stress state can be controlled hydraulically or by cables. The method leads, however, to nonlinear control equations. In particular, a long slender truss structure under cable induced initial compression is examined. both analytical and numerical analyses are presented. Nonlinear analysis using center manifold theory and normal form theory is used to determine criteria on the nonlinear control gains for stable or unstable operation. The analysis is made possible by the use of the exact computer algebra system MACSYMA.

A statistical analysis of RNA folding algorithms through thermodynamic parameter perturbation.

PubMed

Layton, D M; Bundschuh, R

2005-01-01

Computational RNA secondary structure prediction is rather well established. However, such prediction algorithms always depend on a large number of experimentally measured parameters. Here, we study how sensitive structure prediction algorithms are to changes in these parameters. We found already that for changes corresponding to the actual experimental error to which these parameters have been determined, 30% of the structure are falsely predicted whereas the ground state structure is preserved under parameter perturbation in only 5% of all the cases. We establish that base-pairing probabilities calculated in a thermal ensemble are viable although not a perfect measure for the reliability of the prediction of individual structure elements. Here, a new measure of stability using parameter perturbation is proposed, and its limitations are discussed.

The social determinants of oral health: new approaches to conceptualizing and researching complex causal networks.

PubMed

Newton, J Timothy; Bower, Elizabeth J

2005-02-01

Oral epidemiological research into the social determinants of oral health has been limited by the absence of a theoretical framework which reflects the complexity of real life social processes and the network of causal pathways between social structure and oral health and disease. In the absence of such a framework, social determinants are treated as isolated risk factors, attributable to the individual, having a direct impact on oral health. There is little sense of how such factors interrelate over time and place and the pathways between the factors and oral health. Features of social life which impact on individuals' oral health but are not reducible to the individual remain under-researched. A conceptual framework informing mainstream epidemiological research into the social determinants of health is applied to oral epidemiology. The framework suggests complex causal pathways between social structure and health via interlinking material, psychosocial and behavioural pathways. Methodological implications for oral epidemiological research informed by the framework, such as the use of multilevel modelling, path analysis and structural equation modelling, combining qualitative and quantitative research methods, and collaborative research, are discussed. Copyright Blackwell Munksgaard, 2005.

Electroluminescence and electrical degradation of insulating polymers at electrode interfaces under divergent fields

NASA Astrophysics Data System (ADS)

Zhang, Shuai; Li, Qi; Hu, Jun; Zhang, Bo; He, Jinliang

2018-04-01

Electrical degradation of insulating polymers at electrode interfaces is an essential factor in determining long-term reliability. A critical challenge is that the exact mechanism of degradation is not fully understood, either experimentally or theoretically, due to the inherent complex processes. Consequently, in this study, we investigate electroluminescence (EL) at the interface of an electrode and insulator, and determine the relationship between EL and electrical degradation. Using a tip-plate electrode structure, the unique features of EL under a highly divergent field are investigated. The voltage type (alternating or direct current), the polymer matrix, and the time of pressing are also investigated separately. A study of EL from insulators under a divergent field is provided, and the relationship between EL spectra and degradation is discussed. It is shown that EL spectra under a divergent field have unique characteristics compared with EL spectra from polymer films under a uniform field and the most obvious one is the UV emission. The results obtained in the current investigation bring us a step closer to understanding the process of electrical degradation and provide a potential way to diagnose insulator defects.

Probabilistic Structural Evaluation of Uncertainties in Radiator Sandwich Panel Design

NASA Technical Reports Server (NTRS)

Kuguoglu, Latife; Ludwiczak, Damian

2006-01-01

The Jupiter Icy Moons Orbiter (JIMO) Space System is part of the NASA's Prometheus Program. As part of the JIMO engineering team at NASA Glenn Research Center, the structural design of the JIMO Heat Rejection Subsystem (HRS) is evaluated. An initial goal of this study was to perform sensitivity analyses to determine the relative importance of the input variables on the structural responses of the radiator panel. The desire was to let the sensitivity analysis information identify the important parameters. The probabilistic analysis methods illustrated here support this objective. The probabilistic structural performance evaluation of a HRS radiator sandwich panel was performed. The radiator panel structural performance was assessed in the presence of uncertainties in the loading, fabrication process variables, and material properties. The stress and displacement contours of the deterministic structural analysis at mean probability was performed and results presented. It is followed by a probabilistic evaluation to determine the effect of the primitive variables on the radiator panel structural performance. Based on uncertainties in material properties, structural geometry and loading, the results of the displacement and stress analysis are used as an input file for the probabilistic analysis of the panel. The sensitivity of the structural responses, such as maximum displacement and maximum tensile and compressive stresses of the facesheet in x and y directions and maximum VonMises stresses of the tube, to the loading and design variables is determined under the boundary condition where all edges of the radiator panel are pinned. Based on this study, design critical material and geometric parameters of the considered sandwich panel are identified.

[Landscape structure and ecological coupling analysis of ecotone on the west Sonnen Plain].

PubMed

Song, Changchun; Deng, Wei; Song, Xinshan

2003-09-01

Ecotone is a special zone in the landscape, which is very susceptive to the changes in environmental conditions, and hence, is prone to the disturbance by unfavorable conditions. Human activity has a series of positive and negative effects on it, and greatly changes the geo-chemical process in the ecosystem. In the ecosystem, especially in the ecotone, different systems and regimes are interconnected and inter-determined. For the sustainable development of ecosystem and the protection and rational utilization of resources, it is of great importance to study this internal relationship and to seek rational regulation and control measures. With the ecotone in the west Songnen Plain as an example, and based on the studies of the topography, physiognomy, soil, vegetation, and their geographic distribution in the ecotone., this paper explained the structure of the ecological landscape, and quantitatively analyzed the ecological geo-chemical processes under different landscape conditions. In addition, this paper also tried to make coupling analyses to the ecologic succession and the landscape geo-chemical environment. Under current conditions, the succession of plant communities and the shift of soil landscape geo-chemical conditions in the west Songnen Plain are almost co-instantaneous, and these two factors can inter-determined under certain conditions.

Crystal structure of simple metals at high pressures

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

Degtyareva, Olga

2010-10-22

The effects of pressure on the crystal structure of simple (or sp-) elements are analysed in terms of changes in coordination number, packing density, and interatomic distances, and general rules are established. In the polyvalent elements from groups 14-17, the covalently bonded structures tend to transform to metallic phases with a gradual increase in coordination number and packing density, a behaviour normally expected under pressure. Group 1 and 2 metallic elements, however, show a reverse trend towards structures with low packing density due to intricate changes in their electronic structure. Complex crystal structures such as host-guest and incommensurately modulated structuresmore » found in these elements are given special attention in this review in an attempt to determine their role in the observed phase-transition sequences.« less

Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of SnI{sub 4}

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

Liu, H.; Tse, J. S., E-mail: john.tse@usask.ca; Hu, M. Y.

2015-10-28

The pressure-induced amorphization and subsequent recrystallization of SnI{sub 4} have been investigated using first principles molecular dynamics calculations together with high-pressure {sup 119}Sn nuclear resonant inelastic x-ray scattering measurements. Above ∼8 GPa, we observe a transformation from an ambient crystalline phase to an intermediate crystal structure and a subsequent recrystallization into a cubic phase at ∼64 GPa. The crystalline-to-amorphous transition was identified on the basis of elastic compatibility criteria. The measured tin vibrational density of states shows large amplitude librations of SnI{sub 4} under ambient conditions. Although high pressure structures of SnI{sub 4} were thought to be determined by randommore » packing of equal-sized spheres, we detected electron charge transfer in each phase. This charge transfer results in a crystal structure packing determined by larger than expected iodine atoms.« less

Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of Snl 4

DOE PAGES

Liu, Hanyu; Tse, John S.; Hu, Michael Y.; ...

2015-10-27

The pressure-induced amorphization and subsequent recrystallization of SnI 4 have been investigated using first principles molecular dynamics calculations together with high-pressure 119Sn nuclear resonant inelastic x-ray scattering measurements. Above ~8 GPa, we observe a transformation from an ambient crystalline phase to an intermediate crystal structure and a subsequent recrystallization into a cubic phase at ~64 GPa. The crystalline-to-amorphous transition was identified on the basis of elastic compatibility criteria. The measured tin vibrational density of states shows large amplitude librations of SnI 4 under ambient conditions. Although high pressure structures of SnI 4 were thought to be determined by random packingmore » of equal-sized spheres, we detected electron charge transfer in each phase. As a result, this charge transfer results in a crystal structure packing determined by larger than expected iodine atoms. (C) 2015 AIP Publishing LLC.« less

Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of SnI4.

PubMed

Liu, H; Tse, J S; Hu, M Y; Bi, W; Zhao, J; Alp, E E; Pasternak, M; Taylor, R D; Lashley, J C

2015-10-28

The pressure-induced amorphization and subsequent recrystallization of SnI4 have been investigated using first principles molecular dynamics calculations together with high-pressure (119)Sn nuclear resonant inelastic x-ray scattering measurements. Above ∼8 GPa, we observe a transformation from an ambient crystalline phase to an intermediate crystal structure and a subsequent recrystallization into a cubic phase at ∼64 GPa. The crystalline-to-amorphous transition was identified on the basis of elastic compatibility criteria. The measured tin vibrational density of states shows large amplitude librations of SnI4 under ambient conditions. Although high pressure structures of SnI4 were thought to be determined by random packing of equal-sized spheres, we detected electron charge transfer in each phase. This charge transfer results in a crystal structure packing determined by larger than expected iodine atoms.

Structural and conformational determinants of macrocycle cell permeability.

PubMed

Over, Björn; Matsson, Pär; Tyrchan, Christian; Artursson, Per; Doak, Bradley C; Foley, Michael A; Hilgendorf, Constanze; Johnston, Stephen E; Lee, Maurice D; Lewis, Richard J; McCarren, Patrick; Muncipinto, Giovanni; Norinder, Ulf; Perry, Matthew W D; Duvall, Jeremy R; Kihlberg, Jan

2016-12-01

Macrocycles are of increasing interest as chemical probes and drugs for intractable targets like protein-protein interactions, but the determinants of their cell permeability and oral absorption are poorly understood. To enable rational design of cell-permeable macrocycles, we generated an extensive data set under consistent experimental conditions for more than 200 non-peptidic, de novo-designed macrocycles from the Broad Institute's diversity-oriented screening collection. This revealed how specific functional groups, substituents and molecular properties impact cell permeability. Analysis of energy-minimized structures for stereo- and regioisomeric sets provided fundamental insight into how dynamic, intramolecular interactions in the 3D conformations of macrocycles may be linked to physicochemical properties and permeability. Combined use of quantitative structure-permeability modeling and the procedure for conformational analysis now, for the first time, provides chemists with a rational approach to design cell-permeable non-peptidic macrocycles with potential for oral absorption.

Structural and Mechanistic Insights into the Latrophilin3-FLRT3 Complex that Mediates Glutamatergic Synapse Development.

PubMed

Ranaivoson, Fanomezana M; Liu, Qun; Martini, Francesca; Bergami, Francesco; von Daake, Sventja; Li, Sheng; Lee, David; Demeler, Borries; Hendrickson, Wayne A; Comoletti, Davide

2015-09-01

Latrophilins (LPHNs) are adhesion-like G-protein-coupled receptors implicated in attention-deficit/hyperactivity disorder. Recently, LPHN3 was found to regulate excitatory synapse number through trans interactions with fibronectin leucine-rich repeat transmembrane 3 (FLRT3). By isothermal titration calorimetry, we determined that only the olfactomedin (OLF) domain of LPHN3 is necessary for FLRT3 association. By multi-crystal native single-wavelength anomalous diffraction phasing, we determined the crystal structure of the OLF domain. This structure is a five-bladed β propeller with a Ca(2+) ion bound in the central pore, which is capped by a mobile loop that allows the ion to exchange with the solvent. The crystal structure of the OLF/FLRT3 complex shows that LPHN3-OLF in the closed state binds with high affinity to the concave face of FLRT3-LRR with a combination of hydrophobic and charged residues. Our study provides structural and functional insights into the molecular mechanism underlying the contribution of LPHN3/FLRT3 to the development of glutamatergic synapses. Copyright © 2015 Elsevier Ltd. All rights reserved.

The use of a digital computer for calculation of acoustic fields of complex vibrating structures by the reciprocity principle

NASA Technical Reports Server (NTRS)

Rimskiy-Korsakov, A. V.; Belousov, Y. I.

1973-01-01

A program was compiled for calculating acoustical pressure levels, which might be created by vibrations of complex structures (an assembly of shells and rods), under the influence of a given force, for cases when these fields cannot be measured directly. The acoustical field is determined according to transition frequency and pulse characteristics of the structure in the projection mode. Projection characteristics are equal to the reception characteristics, for vibrating systems in which the reciprocity principle holds true. Characteristics in the receiving mode are calculated on the basis of experimental data on a point pulse space velocity source (input signal) and vibration response of the structure (output signal). The space velocity of a pulse source, set at a point in space r, where it is necessary to calculate the sound field of the structure p(r,t), is determined by measurements of acoustic pressure, created by a point source at a distance R. The vibration response is measured at the point where the forces F and f exciting the system should act.

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

Correlation between the hierarchical structures and nanomechanical properties of amyloid fibrils.

PubMed

Lee, Gyudo; Lee, Wonseok; Baik, Seunghyun; Kim, Yong Ho; Eom, Kilho; Kwon, Taeyun

2018-04-12

Amyloid fibrils have recently been highlighted due to their excellent mechanical properties, which not only play a role in their biological functions but also imply their applications in biomimetic material design. Despite recent efforts to unveil how the excellent mechanical properties of amyloid fibrils originate, it has remained elusive how the anisotropic nanomechanical properties of hierarchically structured amyloid fibrils are determined. Here, we characterize the anisotropic nanomechanical properties of hierarchically structured amyloid fibrils using atomic force microscopy (AFM) experiments and atomistic simulations. It is shown that the hierarchical structure of amyloid fibrils plays a crucial role in determining their radial elastic property but does not make any effect on their radial bending elastic property. This is attributed to the role of intermolecular force acting between the filaments (constituting the fibril) on the radial elastic modulus of amyloid fibrils. Our finding illustrates how the hierarchical structure of amyloid fibrils encodes their anisotropic nanomechanical properties. Our study provides key design principles of amyloid fibrils, which endow valuable insight into the underlying mechanisms of amyloid mechanics. © 2018 IOP Publishing Ltd.

Phenomenological analysis of medical time series with regular and stochastic components

NASA Astrophysics Data System (ADS)

Timashev, Serge F.; Polyakov, Yuriy S.

2007-06-01

Flicker-Noise Spectroscopy (FNS), a general approach to the extraction and parameterization of resonant and stochastic components contained in medical time series, is presented. The basic idea of FNS is to treat the correlation links present in sequences of different irregularities, such as spikes, "jumps", and discontinuities in derivatives of different orders, on all levels of the spatiotemporal hierarchy of the system under study as main information carriers. The tools to extract and analyze the information are power spectra and difference moments (structural functions), which complement the information of each other. The structural function stochastic component is formed exclusively by "jumps" of the dynamic variable while the power spectrum stochastic component is formed by both spikes and "jumps" on every level of the hierarchy. The information "passport" characteristics that are determined by fitting the derived expressions to the experimental variations for the stochastic components of power spectra and structural functions are interpreted as the correlation times and parameters that describe the rate of "memory loss" on these correlation time intervals for different irregularities. The number of the extracted parameters is determined by the requirements of the problem under study. Application of this approach to the analysis of tremor velocity signals for a Parkinsonian patient is discussed.

An Evaluation of Cosmological Models from the Expansion and Growth of Structure Measurements

DOE PAGES

Zhai, Zhongxu; Blanton, Michael; Slosar, Anze; ...

2017-12-01

Here, we compare a large suite of theoretical cosmological models to observational data from the cosmic microwave background, baryon acoustic oscillation measurements of expansion, Type Ia supernova measurements of expansion, redshift space distortion measurements of the growth of structure, and the local Hubble constant. Our theoretical models include parametrizations of dark energy as well as physical models of dark energy and modified gravity. We determine the constraints on the model parameters, incorporating the redshift space distortion data directly in the analysis. To determine whether models can be ruled out, we evaluate the p-value (the probability under the model of obtainingmore » data as bad or worse than the observed data). In our comparison, we find the well-known tension of H 0 with the other data; no model resolves this tension successfully. Among the models we consider, the large-scale growth of structure data does not affect the modified gravity models as a category particularly differently from dark energy models; it matters for some modified gravity models but not others, and the same is true for dark energy models. We compute predicted observables for each model under current observational constraints, and identify models for which future observational constraints will be particularly informative.« less

An Evaluation of Cosmological Models from the Expansion and Growth of Structure Measurements

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

Zhai, Zhongxu; Blanton, Michael; Slosar, Anze

Here, we compare a large suite of theoretical cosmological models to observational data from the cosmic microwave background, baryon acoustic oscillation measurements of expansion, Type Ia supernova measurements of expansion, redshift space distortion measurements of the growth of structure, and the local Hubble constant. Our theoretical models include parametrizations of dark energy as well as physical models of dark energy and modified gravity. We determine the constraints on the model parameters, incorporating the redshift space distortion data directly in the analysis. To determine whether models can be ruled out, we evaluate the p-value (the probability under the model of obtainingmore » data as bad or worse than the observed data). In our comparison, we find the well-known tension of H 0 with the other data; no model resolves this tension successfully. Among the models we consider, the large-scale growth of structure data does not affect the modified gravity models as a category particularly differently from dark energy models; it matters for some modified gravity models but not others, and the same is true for dark energy models. We compute predicted observables for each model under current observational constraints, and identify models for which future observational constraints will be particularly informative.« less

Information processing architecture of functionally defined clusters in the macaque cortex.

PubMed

Shen, Kelly; Bezgin, Gleb; Hutchison, R Matthew; Gati, Joseph S; Menon, Ravi S; Everling, Stefan; McIntosh, Anthony R

2012-11-28

Computational and empirical neuroimaging studies have suggested that the anatomical connections between brain regions primarily constrain their functional interactions. Given that the large-scale organization of functional networks is determined by the temporal relationships between brain regions, the structural limitations may extend to the global characteristics of functional networks. Here, we explored the extent to which the functional network community structure is determined by the underlying anatomical architecture. We directly compared macaque (Macaca fascicularis) functional connectivity (FC) assessed using spontaneous blood oxygen level-dependent functional magnetic resonance imaging (BOLD-fMRI) to directed anatomical connectivity derived from macaque axonal tract tracing studies. Consistent with previous reports, FC increased with increasing strength of anatomical connection, and FC was also present between regions that had no direct anatomical connection. We observed moderate similarity between the FC of each region and its anatomical connectivity. Notably, anatomical connectivity patterns, as described by structural motifs, were different within and across functional modules: partitioning of the functional network was supported by dense bidirectional anatomical connections within clusters and unidirectional connections between clusters. Together, our data directly demonstrate that the FC patterns observed in resting-state BOLD-fMRI are dictated by the underlying neuroanatomical architecture. Importantly, we show how this architecture contributes to the global organizational principles of both functional specialization and integration.

Initial Steps of Rubicene Film Growth on Silicon Dioxide.

PubMed

Scherwitzl, Boris; Lukesch, Walter; Hirzer, Andreas; Albering, Jörg; Leising, Günther; Resel, Roland; Winkler, Adolf

2013-02-28

The film growth of the conjugated organic molecule rubicene on silicon dioxide was studied in detail. Since no structural data of the condensed material were available, we first produced high quality single crystals from solution and determined the crystal structure. This high purity material was used to prepare ultrathin films under ultrahigh vacuum conditions, by physical vapor deposition. Thermal desorption spectroscopy (TDS) was applied to delineate the adsorption and desorption kinetics. It could be shown that the initial sticking coefficient is only 0.2 ± 0.05, but the sticking coefficient increases with increasing coverage. TDS further revealed that first a closed, weakly bound bilayer develops (wetting layer), which dewets after further deposition of rubicene, leading to an island-like layer. These islands are crystalline and exhibit the same structure as the solution grown crystals. The orientation of the crystallites is with the (001) plane parallel to the substrate. A dewetting of the closed bilayer was also observed when the film was exposed to air. Furthermore, Ostwald ripening of the island-like film takes place under ambient conditions, leading to films composed of few, large crystallites. From TDS, we determined the heat of evaporation from the multilayer islands to be 1.47 eV, whereas the desorption energy from the first layer is only 1.25 eV.

Initial Steps of Rubicene Film Growth on Silicon Dioxide

PubMed Central

2013-01-01

The film growth of the conjugated organic molecule rubicene on silicon dioxide was studied in detail. Since no structural data of the condensed material were available, we first produced high quality single crystals from solution and determined the crystal structure. This high purity material was used to prepare ultrathin films under ultrahigh vacuum conditions, by physical vapor deposition. Thermal desorption spectroscopy (TDS) was applied to delineate the adsorption and desorption kinetics. It could be shown that the initial sticking coefficient is only 0.2 ± 0.05, but the sticking coefficient increases with increasing coverage. TDS further revealed that first a closed, weakly bound bilayer develops (wetting layer), which dewets after further deposition of rubicene, leading to an island-like layer. These islands are crystalline and exhibit the same structure as the solution grown crystals. The orientation of the crystallites is with the (001) plane parallel to the substrate. A dewetting of the closed bilayer was also observed when the film was exposed to air. Furthermore, Ostwald ripening of the island-like film takes place under ambient conditions, leading to films composed of few, large crystallites. From TDS, we determined the heat of evaporation from the multilayer islands to be 1.47 eV, whereas the desorption energy from the first layer is only 1.25 eV. PMID:23476720

Probability of stress-corrosion fracture under random loading.

NASA Technical Reports Server (NTRS)

Yang, J.-N.

1972-01-01

A method is developed for predicting the probability of stress-corrosion fracture of structures under random loadings. The formulation is based on the cumulative damage hypothesis and the experimentally determined stress-corrosion characteristics. Under both stationary and nonstationary random loadings, the mean value and the variance of the cumulative damage are obtained. The probability of stress-corrosion fracture is then evaluated using the principle of maximum entropy. It is shown that, under stationary random loadings, the standard deviation of the cumulative damage increases in proportion to the square root of time, while the coefficient of variation (dispersion) decreases in inversed proportion to the square root of time. Numerical examples are worked out to illustrate the general results.

Mapping the magnetic and crystal structure in cobalt nanowires

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

Cantu-Valle, Jesus; Betancourt, Israel; Sanchez, John E.

2015-07-14

Using off-axis electron holography under Lorentz microscopy conditions to experimentally determine the magnetization distribution in individual cobalt (Co) nanowires, and scanning precession-electron diffraction to obtain their crystalline orientation phase map, allowed us to directly visualize with high accuracy the effect of crystallographic texture on the magnetization of nanowires. The influence of grain boundaries and disorientations on the magnetic structure is correlated on the basis of micromagnetic analysis in order to establish the detailed relationship between magnetic and crystalline structure. This approach demonstrates the applicability of the method employed and provides further understanding on the effect of crystalline structure on magneticmore » properties at the nanometric scale.« less

Probabilistic Structural Analysis of the Solid Rocket Booster Aft Skirt External Fitting Modification

NASA Technical Reports Server (NTRS)

Townsend, John S.; Peck, Jeff; Ayala, Samuel

2000-01-01

NASA has funded several major programs (the Probabilistic Structural Analysis Methods Project is an example) to develop probabilistic structural analysis methods and tools for engineers to apply in the design and assessment of aerospace hardware. A probabilistic finite element software code, known as Numerical Evaluation of Stochastic Structures Under Stress, is used to determine the reliability of a critical weld of the Space Shuttle solid rocket booster aft skirt. An external bracket modification to the aft skirt provides a comparison basis for examining the details of the probabilistic analysis and its contributions to the design process. Also, analysis findings are compared with measured Space Shuttle flight data.

Synthesis, crystal structure and luminescent properties of a new pyrochlore type tungstate CsGa0.333W1.667O6

NASA Astrophysics Data System (ADS)

Zhao, Dan; Zhao, Ji; Fan, Yun-Chang; Ma, Zhao; Zhang, Rui-Juan; Liu, Bao-Zhong

2018-06-01

High temperature solution reaction leads to a new tungstate compound CsGa0.333W1.667O6, whose structure was determined by single-crystal X-ray diffraction analysis. The results show that it crystallizes in pyrochlore structure with cubic space group Fd-3m and a = 10.2529 (13) Å. In this structure, Ga and W atoms are in a statistical disorder manner. The self-activated luminescent properties CsGa0.333W1.667O6 were studied. Under the excitation of 323 nm, the emission spectrum exhibits a blue emission centered at 466 nm with the chromaticity coordinates (0.1838, 0.1814).

Effect of preparation methods and doping on the structural and tunable emissions of CdS

NASA Astrophysics Data System (ADS)

Mohamed, Mohamed Bakr; Abdel-Kader, M. H.; Alhazime, Ali A.; Almarashi, Jamal Q. M.

2018-03-01

Fe, Mn and Mg doped CdS samples were prepared by thermolysis method in air and under flow of nitrogen. Structural, compositional and optical properties of the prepared samples were investigated using x-ray powder diffraction (XRD), scanning electron microscope (SEM/EDS mapping), Fourier transform infrared red (FTIR), UV-vis absorption and photoluminescence (PL) spectroscopes. Rietveld refinement of x-ray data showed that all the undoped and doped CdS samples prepared in air and under flow of nitrogen have both cubic and hexagonal structures. The percentages of hexagonal and cubic phases for all prepared samples were determined. The crystallite size increased for CdS prepared under flow of N2 compared with the sample prepared in air. The energy gap of all the samples was calculated using UV data. The intensity of PL emission changed according to the method of preparation and the kind of doping elements. PL emission revealed a blue shift for CdS prepared in air compared with CdS prepared under flow of nitrogen; also all doped samples showed a red shift of PL spectra compared with undoped samples. Undoped and doped CdS with Fe and Mg samples emitted violet and blue sub-spectra. Mn doped CdS prepared in air revealed violet, blue and yellow sub-spectra, while the sample prepared under flow of N2 emitted violet, blue and green sub-spectra.

The structure-mechanical relationship of palm vascular tissue.

PubMed

Wang, Ningling; Liu, Wangyu; Huang, Jiale; Ma, Ke

2014-08-01

The structure-mechanical relationship of palm sheath is studied with numerical and experimental methods. The cellular structure of the vascular tissue is rebuilt with an image-based reconstruction method and used to create finite element models. The validity of the models is firstly verified with the results from the tensile tests. Then, the cell walls inside each of the specific regions (fiber cap, vessel, xylem, etc.) are randomly removed to obtain virtually imperfect structures. By comparing the magnitudes of performance degradation in the different imperfect structures, the influences of each region on the overall mechanical performances of the vascular tissue are discussed. The longitudinal stiffness and yield strength are sensitive to the defects in the vessel regions. While in the transverse directions (including the radial and tangential directions), the parenchymatous tissue determines the mechanical properties of the vascular tissue. Moreover, the hydraulic, dynamic response and energy absorption behavior of the vascular tissue are numerically explored. The flexibility of natural palm tissue enhances its impact resistance. Under the quasi-static compression, the cell walls connecting the fiber cap and the vessel dissipate more energy. The dominant role of the fiber cap in the plastic energy dissipation under high-speed impact is observed. And the radially-arranged fiber cap also allows the palm tissue to improve its tangential mechanical performances under hydraulic pressure. Copyright © 2014 Elsevier Ltd. All rights reserved.

On the clathrate form of elemental silicon, Si 136: preparation and characterisation of Na xSi 136 ( x→0)

NASA Astrophysics Data System (ADS)

Ammar, Abdelaziz; Cros, Christian; Pouchard, Michel; Jaussaud, Nicolas; Bassat, Jean-Marc; Villeneuve, Gérard; Duttine, Mathieu; Ménétrier, Michel; Reny, Edouard

2004-05-01

The clathrate form of silicon, Si 136 (otherwise known as Si 34), having a residual sodium content as low as 35 ppm (i.e., x˜0.0058 in Na xSi 136), has been prepared by thermal decomposition of NaSi under high vacuum, followed by several other treatments under vacuum, and completed by repeated reactions with iodine. The residual amount of sodium has been determined by a combination of analytic and spectroscopic methods involving XRD, electron probe microanalysis, atomic absorption, NMR and EPR. This latter technique proved to be very appropriate to the characterisation of very diluted sodium atoms in such clathrate structure and to the quantitative determination of its residual concentration.

Stability of carotid artery under steady-state and pulsatile blood flow: a fluid-structure interaction study.

PubMed

Saeid Khalafvand, Seyed; Han, Hai-Chao

2015-06-01

It has been shown that arteries may buckle into tortuous shapes under lumen pressure, which in turn could alter blood flow. However, the mechanisms of artery instability under pulsatile flow have not been fully understood. The objective of this study was to simulate the buckling and post-buckling behaviors of the carotid artery under pulsatile flow using a fully coupled fluid-structure interaction (FSI) method. The artery wall was modeled as a nonlinear material with a two-fiber strain-energy function. FSI simulations were performed under steady-state flow and pulsatile flow conditions with a prescribed flow velocity profile at the inlet and different pressures at the outlet to determine the critical buckling pressure. Simulations were performed for normal (160 ml/min) and high (350 ml/min) flow rates and normal (1.5) and reduced (1.3) axial stretch ratios to determine the effects of flow rate and axial tension on stability. The results showed that an artery buckled when the lumen pressure exceeded a critical value. The critical mean buckling pressure at pulsatile flow was 17-23% smaller than at steady-state flow. For both steady-state and pulsatile flow, the high flow rate had very little effect (<5%) on the critical buckling pressure. The fluid and wall stresses were drastically altered at the location with maximum deflection. The maximum lumen shear stress occurred at the inner side of the bend and maximum tensile wall stresses occurred at the outer side. These findings improve our understanding of artery instability in vivo.

Stability of Carotid Artery Under Steady-State and Pulsatile Blood Flow: A Fluid–Structure Interaction Study

PubMed Central

Saeid Khalafvand, Seyed; Han, Hai-Chao

2015-01-01

It has been shown that arteries may buckle into tortuous shapes under lumen pressure, which in turn could alter blood flow. However, the mechanisms of artery instability under pulsatile flow have not been fully understood. The objective of this study was to simulate the buckling and post-buckling behaviors of the carotid artery under pulsatile flow using a fully coupled fluid–structure interaction (FSI) method. The artery wall was modeled as a nonlinear material with a two-fiber strain-energy function. FSI simulations were performed under steady-state flow and pulsatile flow conditions with a prescribed flow velocity profile at the inlet and different pressures at the outlet to determine the critical buckling pressure. Simulations were performed for normal (160 ml/min) and high (350 ml/min) flow rates and normal (1.5) and reduced (1.3) axial stretch ratios to determine the effects of flow rate and axial tension on stability. The results showed that an artery buckled when the lumen pressure exceeded a critical value. The critical mean buckling pressure at pulsatile flow was 17–23% smaller than at steady-state flow. For both steady-state and pulsatile flow, the high flow rate had very little effect (<5%) on the critical buckling pressure. The fluid and wall stresses were drastically altered at the location with maximum deflection. The maximum lumen shear stress occurred at the inner side of the bend and maximum tensile wall stresses occurred at the outer side. These findings improve our understanding of artery instability in vivo. PMID:25761257

Development and evaluation of the impulse transfer function technique

NASA Technical Reports Server (NTRS)

Mantus, M.

1972-01-01

The development of the test/analysis technique known as the impulse transfer function (ITF) method is discussed. This technique, when implemented with proper data processing systems, should become a valuable supplement to conventional dynamic testing and analysis procedures that will be used in the space shuttle development program. The method can relieve many of the problems associated with extensive and costly testing of the shuttle for transient loading conditions. In addition, the time history information derived from impulse testing has the potential for being used to determine modal data for the structure under investigation. The technique could be very useful in determining the time-varying modal characteristics of structures subjected to thermal transients, where conventional mode surveys are difficult to perform.

Topological and kinetic determinants of the modal matrices of dynamic models of metabolism

PubMed Central

2017-01-01

Large-scale kinetic models of metabolism are becoming increasingly comprehensive and accurate. A key challenge is to understand the biochemical basis of the dynamic properties of these models. Linear analysis methods are well-established as useful tools for characterizing the dynamic response of metabolic networks. Central to linear analysis methods are two key matrices: the Jacobian matrix (J) and the modal matrix (M-1) arising from its eigendecomposition. The modal matrix M-1 contains dynamically independent motions of the kinetic model near a reference state, and it is sparse in practice for metabolic networks. However, connecting the structure of M-1 to the kinetic properties of the underlying reactions is non-trivial. In this study, we analyze the relationship between J, M-1, and the kinetic properties of the underlying network for kinetic models of metabolism. Specifically, we describe the origin of mode sparsity structure based on features of the network stoichiometric matrix S and the reaction kinetic gradient matrix G. First, we show that due to the scaling of kinetic parameters in real networks, diagonal dominance occurs in a substantial fraction of the rows of J, resulting in simple modal structures with clear biological interpretations. Then, we show that more complicated modes originate from topologically-connected reactions that have similar reaction elasticities in G. These elasticities represent dynamic equilibrium balances within reactions and are key determinants of modal structure. The work presented should prove useful towards obtaining an understanding of the dynamics of kinetic models of metabolism, which are rooted in the network structure and the kinetic properties of reactions. PMID:29267329

Structural superlubricity of platinum on graphite under ambient conditions: The effects of chemistry and geometry

NASA Astrophysics Data System (ADS)

Özoǧul, Alper; Ipek, Semran; Durgun, Engin; Baykara, Mehmet Z.

2017-11-01

An investigation of the frictional behavior of platinum nanoparticles laterally manipulated on graphite has been conducted to answer the question of whether the recent observation of structural superlubricity under ambient conditions [E. Cihan, S. İpek, E. Durgun, and M. Z. Baykara, Nat. Commun. 7, 12055 (2016)] is exclusively limited to the gold-graphite interface. Platinum nanoparticles have been prepared by e-beam evaporation of a thin film of platinum on graphite, followed by post-deposition annealing. Morphological and structural characterization of the nanoparticles has been performed via scanning electron microscopy and transmission electron microscopy, revealing a crystalline structure with no evidence of oxidation under ambient conditions. Lateral manipulation experiments have been performed via atomic force microscopy under ambient conditions, whereby results indicate the occurrence of structural superlubricity at mesoscopic interfaces of 4000-75 000 nm2, with a noticeably higher magnitude of friction forces when compared with gold nanoparticles of similar contact areas situated on graphite. Ab initio simulations of sliding involving platinum and gold slabs on graphite confirm the experimental observations, whereby the higher magnitude of friction forces is attributed to stronger energy barriers encountered by platinum atoms sliding on graphite, when compared with gold. On the other hand, as predicted by theory, the scaling power between friction force and contact size is found to be independent of the chemical identity of the sliding atoms, but to be determined by the geometric qualities of the interface, as characterized by an average "sharpness score" assigned to the nanoparticles.

Density functional study of molecular interactions in secondary structures of proteins.

PubMed

Takano, Yu; Kusaka, Ayumi; Nakamura, Haruki

2016-01-01

Proteins play diverse and vital roles in biology, which are dominated by their three-dimensional structures. The three-dimensional structure of a protein determines its functions and chemical properties. Protein secondary structures, including α-helices and β-sheets, are key components of the protein architecture. Molecular interactions, in particular hydrogen bonds, play significant roles in the formation of protein secondary structures. Precise and quantitative estimations of these interactions are required to understand the principles underlying the formation of three-dimensional protein structures. In the present study, we have investigated the molecular interactions in α-helices and β-sheets, using ab initio wave function-based methods, the Hartree-Fock method (HF) and the second-order Møller-Plesset perturbation theory (MP2), density functional theory, and molecular mechanics. The characteristic interactions essential for forming the secondary structures are discussed quantitatively.

Analysis of Glycosaminoglycans Using Mass Spectrometry

PubMed Central

Staples, Gregory O.; Zaia, Joseph

2015-01-01

The glycosaminoglycans (GAGs) are linear polysaccharides expressed on animal cell surfaces and in extracellular matrices. Their biosynthesis is under complex control and confers a domain structure that is essential to their ability to bind to protein partners. Key to understanding the functions of GAGs are methods to determine accurately and rapidly patterns of sulfation, acetylation and uronic acid epimerization that correlate with protein binding or other biological activities. Mass spectrometry (MS) is particularly suitable for the analysis of GAGs for biomedical purposes. Using modern ionization techniques it is possible to accurately determine molecular weights of GAG oligosaccharides and their distributions within a mixture. Methods for direct interfacing with liquid chromatography have been developed to permit online mass spectrometric analysis of GAGs. New tandem mass spectrometric methods for fine structure determination of GAGs are emerging. This review summarizes MS-based approaches for analysis of GAGs, including tissue extraction and chromatographic methods compatible with LC/MS and tandem MS. PMID:25705143

The Minimum Wage, Restaurant Prices, and Labor Market Structure

ERIC Educational Resources Information Center

Aaronson, Daniel; French, Eric; MacDonald, James

2008-01-01

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

CONTRIBUTIONS OF QUALITY ASSURANCE/QUALITY CONTROL TO EMERGING TECHNIQUES IN ECOLOGY: NOT JUST FOR CHEMISTS ANYMORE

EPA Science Inventory

The structure of biological monitoring designs has become critical as support not only for assessments of condition under Section 305(b) of the Clean Water Act but also as the starting point for site-specific determinations of impairment, diagnosis of causes of impairment, alloca...

Seeking Social Capital and Expertise in a Newly-Formed Research Community: A Co-Author Analysis

ERIC Educational Resources Information Center

Forte, Christine E.

2017-01-01

This exploratory study applies social network analysis techniques to existing, publicly available data to understand collaboration patterns within the co-author network of a federally-funded, interdisciplinary research program. The central questions asked: What underlying social capital structures can be determined about a group of researchers…

A Cross-Cultural Study of the Motivation of Students Learning a Second Language.

ERIC Educational Resources Information Center

Benjamin, Jane; Chen, Yih-Lan E.

This study examined the underlying factor structure of the Motivation Orientation Scale (MOS), determining its degree of consistency across two distinct cultures and identifying variables affecting students' motivation in learning a second language. The study investigated how intention theory with its three motivation orientations, and Gardner's…

15 CFR 738.2 - Commerce Control List (CCL) structure.

Code of Federal Regulations, 2012 CFR

2012-01-01

... identified, you should match the particular characteristics and functions of your item to a specific ECCN. If the ECCN contains a list under the Items heading, you should review the list to determine within which..., individual items are identified by an Export Control Classification Number (ECCN). Each number consists of a...

15 CFR 738.2 - Commerce Control List (CCL) structure.

Code of Federal Regulations, 2013 CFR

2013-01-01

... identified, you should match the particular characteristics and functions of your item to a specific ECCN. If the ECCN contains a list under the Items heading, you should review the list to determine within which..., individual items are identified by an Export Control Classification Number (ECCN). Each number consists of a...

7 CFR 1434.7 - Approved storage.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 7 Agriculture 10 2012-01-01 2012-01-01 false Approved storage. 1434.7 Section 1434.7 Agriculture... FOR HONEY § 1434.7 Approved storage. (a) Loans will be made only on honey in approved storage, which shall consist of a storage structure located on or off the farm that is determined by CCC to be under...

7 CFR 1434.7 - Approved storage.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 7 Agriculture 10 2010-01-01 2010-01-01 false Approved storage. 1434.7 Section 1434.7 Agriculture... FOR HONEY § 1434.7 Approved storage. (a) Loans will be made only on honey in approved storage, which shall consist of a storage structure located on or off the farm that is determined by CCC to be under...

7 CFR 1434.7 - Approved storage.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 7 Agriculture 10 2011-01-01 2011-01-01 false Approved storage. 1434.7 Section 1434.7 Agriculture... FOR HONEY § 1434.7 Approved storage. (a) Loans will be made only on honey in approved storage, which shall consist of a storage structure located on or off the farm that is determined by CCC to be under...

7 CFR 1434.7 - Approved storage.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 7 Agriculture 10 2014-01-01 2014-01-01 false Approved storage. 1434.7 Section 1434.7 Agriculture... FOR HONEY § 1434.7 Approved storage. (a) Loans will be made only on honey in approved storage, which shall consist of a storage structure located on or off the farm that is determined by CCC to be under...

7 CFR 1434.7 - Approved storage.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 7 Agriculture 10 2013-01-01 2013-01-01 false Approved storage. 1434.7 Section 1434.7 Agriculture... FOR HONEY § 1434.7 Approved storage. (a) Loans will be made only on honey in approved storage, which shall consist of a storage structure located on or off the farm that is determined by CCC to be under...

Effects of risk attitudes on extended attack fire management decisionmaking

Treesearch

Donald G. MacGregor; Armando González-Cabán

2009-01-01

Fire management inherently involves the assessment and management of risk, and decision making under uncertainty. Although organizational standards and guides are an important determinant of how decision problems are structured and framed, decision makers may view risk-based decisions from a perspective that is unique to their background and experience. Previous...

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

Lee, Young-Ho; Byun, Thak Sang

Accident-tolerant fuels are expected to have considerably longer coping time to respond to the loss of active cooling under severe accidents and, at the same time, have comparable or improved fuel performance during normal operation. The wear resistance of accident tolerant fuels, therefore, needs to be examined to determine the applicability of these cladding candidates to the current operating PWRs because the most common failure of nuclear fuel claddings is still caused by grid-to-rod fretting during normal operations. In this study, reciprocating sliding wear tests on three kinds of cladding candidates for accident-tolerant fuels have been performed to investigate themore » tribological compatibilities of selfmated cladding candidates and to determine the direct applicability of conventional Zirconium-based alloys as supporting structural materials. The friction coefficients of the cladding candidates are strongly influenced by the test environments and coupled materials. The wear test results under water lubrication conditions indicate that the supporting structural materials for the cladding candidates of accident-tolerant fuels need to be replaced with the same cladding materials instead of using conventional Zirconium-based alloys.« less

Classification of multipartite entanglement via negativity fonts

NASA Astrophysics Data System (ADS)

Sharma, S. Shelly; Sharma, N. K.

2012-04-01

Partial transposition of state operator is a well-known tool to detect quantum correlations between two parts of a composite system. In this paper, the global partial transpose (GPT) is linked to conceptually multipartite underlying structures in a state—the negativity fonts. If K-way negativity fonts with nonzero determinants exist, then selective partial transposition of a pure state, involving K of the N qubits (K⩽N), yields an operator with negative eigenvalues, identifying K-body correlations in the state. Expansion of GPT in terms of K-way partially transposed (KPT) operators reveals the nature of intricate intrinsic correlations in the state. Classification criteria for multipartite entangled states based on the underlying structure of global partial transpose of canonical state are proposed. The number of N-partite entanglement types for an N-qubit system is found to be 2N-1-N+2, while the number of major entanglement classes is 2N-1-1. Major classes for three- and four-qubit states are listed. Subclasses are determined by the number and type of negativity fonts in canonical states.

Micro arc oxidized HAp-TiO 2 nanostructured hybrid layers-part I: Effect of voltage and growth time

NASA Astrophysics Data System (ADS)

Abbasi, S.; Bayati, M. R.; Golestani-Fard, F.; Rezaei, H. R.; Zargar, H. R.; Samanipour, F.; Shoaei-Rad, V.

2011-05-01

Micro arc oxidation was employed to grow hydroxyapatite-TiO 2 nanostructured porous composite layers. The layers were synthesized on the titanium substrates in the electrolytes consisting of calcium acetate and sodium β-glycerophosphate salts under different applied voltages for various times. SEM and AFM investigations revealed a porous structure and rough surface where the pores size and the surface roughness were respectively determined as 70-650 nm and 9.8-12.7 nm depending on the voltage and time. Chemical composition and phase structure of the layers were evaluated using EDX, XPS, and XRD methods. The layers consisted of the hydroxyapatite, anatase, α-TCP, and calcium titanatephases with a varying fraction depending on the growth conditions. The hydroxyapatite crystalline size was also determined as ˜42 nm. The sample fabricated under the voltage of 350 V for 3 min exhibited the most appropriate Ca/P ratio (˜1.60) as well as the highest amount of the hydroxyapatite phase. This sample had a fine surface morphology and a high pores density.

Evolutionary games on cycles with strong selection

NASA Astrophysics Data System (ADS)

Altrock, P. M.; Traulsen, A.; Nowak, M. A.

2017-02-01

Evolutionary games on graphs describe how strategic interactions and population structure determine evolutionary success, quantified by the probability that a single mutant takes over a population. Graph structures, compared to the well-mixed case, can act as amplifiers or suppressors of selection by increasing or decreasing the fixation probability of a beneficial mutant. Properties of the associated mean fixation times can be more intricate, especially when selection is strong. The intuition is that fixation of a beneficial mutant happens fast in a dominance game, that fixation takes very long in a coexistence game, and that strong selection eliminates demographic noise. Here we show that these intuitions can be misleading in structured populations. We analyze mean fixation times on the cycle graph under strong frequency-dependent selection for two different microscopic evolutionary update rules (death-birth and birth-death). We establish exact analytical results for fixation times under strong selection and show that there are coexistence games in which fixation occurs in time polynomial in population size. Depending on the underlying game, we observe inherence of demographic noise even under strong selection if the process is driven by random death before selection for birth of an offspring (death-birth update). In contrast, if selection for an offspring occurs before random removal (birth-death update), then strong selection can remove demographic noise almost entirely.

A high precision gas flow cell for performing in situ neutron studies of local atomic structure in catalytic materials

DOE PAGES

Olds, Daniel; Page, Katharine; Paecklar, Arnold A.; ...

2017-03-17

Gas-solid interfaces enable a multitude of industrial processes, including heterogeneous catalysis; however, there are few methods available for studying the structure of this interface under operating conditions. Here, we present a new sample environment for interrogating materials under gas-flow conditions using time-of-flight neutron scattering under both constant and pulse probe gas flow. Outlined are descriptions of the gas flow cell and a commissioning example using the adsorption of N 2 by Ca-exchanged zeolite-X (Na 78–2xCa xAl 78Si 144O 384,x ≈ 38). We demonstrate sensitivities to lattice contraction and N 2 adsorption sites in the structure, with both static gas loadingmore » and gas flow. A steady-state isotope transient kinetic analysis of N 2 adsorption measured simultaneously with mass spectrometry is also demonstrated. In the experiment, the gas flow through a plugged-flow gas-solid contactor is switched between 15N 2 and 14N 2 isotopes at a temperature of 300 K and a constant pressure of 1 atm; the gas flow and mass spectrum are correlated with the structure factor determined from event-based neutron total scattering. As a result, available flow conditions, sample considerations, and future applications are discussed.« less

Establishment, sex structure and breeding system of an exotic riparian willow, Salix X rubens

USGS Publications Warehouse

Shafroth, Patrick B.; Scott, Michael L.; Friedman, Jonathan M.; Laven, Richard D.

1994-01-01

Several Eurasian tree willows (Salix spp.) have become naturalized in riparian areas outside of their native range. Salix x rubens is a Eurasian willow that is conspicuous along streams in the high plains of Colorado. We examined establishment of seedlings and cuttings, the sex structure and the breeding system of S. x rubens. An experiment was conducted on establishment and growth of seedlings and cuttings under a range of hydrologic conditions. Seedlings became established under all conditions except when flooded, although many fewer seedlings became established where soil surface conditions were relatively dry. Cuttings became established under all experimental conditions, but most frequently where soil moisture was highest. The sex structure of S. x rubens was determined along several streams in the Colorado high plains. Of 2175 trees surveyed, >99% (2172) were female. Salix x rubens produce viable seed apparently as a result of hybridization with another Eurasian willow, S. alba var. vitellina. Salix x rubens often reproduces vegetatively, which, combined with low hybrid seedling survival in the field, may explain the unusual sex structure. Salix x rubens will likely continue to spread vegetatively in high plains riparian areas, and the potential for spread through hybridization could increase if males of compatible Salix spp. are planted near extant S. x rubens.

Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional

NASA Astrophysics Data System (ADS)

Shahi, Chandra; Sun, Jianwei; Perdew, John P.

2018-03-01

Most of the group IV, III-V, and II-VI compounds crystallize in semiconductor structures under ambient conditions. Upon application of pressure, they undergo structural phase transitions to more closely packed structures, sometimes metallic phases. We have performed density functional calculations using projector augmented wave (PAW) pseudopotentials to determine the transition pressures for these transitions within the local density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA. LDA underestimates the transition pressure for most of the studied materials. PBE under- or overestimates in many cases. SCAN typically corrects the errors of LDA and PBE for the transition pressure. The accuracy of SCAN is comparable to that of computationally expensive methods like the hybrid functional HSE06, the random phase approximation (RPA), and quantum Monte Carlo (QMC), in cases where calculations with these methods have been reported, but at a more modest computational cost. The improvement from LDA to PBE to SCAN is especially clearcut and dramatic for covalent semiconductor-metal transitions, as for Si and Ge, where it reflects the increasing relative stabilization of the covalent semiconducting phases under increasing functional sophistication.

Potentiometric and spectroscopic study of the interaction of 3d transition metal ions with inositol hexakisphosphate

NASA Astrophysics Data System (ADS)

Veiga, Nicolás; Macho, Israel; Gómez, Kerman; González, Gabriel; Kremer, Carlos; Torres, Julia

2015-10-01

Among myo-inositol phosphates, the most abundant in nature is the myo-inositol hexakisphosphate, InsP6. Although it is known to be vital to cell functioning, the biochemical research into its metabolism needs chemical and structural analysis of all the protonation, complexation and precipitation processes that it undergoes in the biological media. In view of its high negative charge at physiological level, our group has been leading a thorough research into the InsP6 chemical and structural behavior in the presence of the alkali and alkaline earth metal ions essential for life. The aim of this article is to extend these studies, dealing with the chemical and structural features of the InsP6 interaction with biologically relevant 3d transition metal ions (Fe(II), Fe(III), Mn(II), Co(II), Ni(II), Cu(II) and Zn(II)), in a non-interacting medium and under simulated physiological conditions. The metal-complex stability constants were determined by potentiometry, showing under ligand-excess conditions the formation of mononuclear species in different protonation states. Under metal ion excess, polymetallic species were detected for Fe(II), Fe(III), Zn(II) and Cu(II). Additionally, the 31P NMR and UV-vis spectroscopic studies provided interesting structural aspects of the strong metal ion-InsP6 interaction.

Lumped mass model of a 1D metastructure for vibration suppression with no additional mass

NASA Astrophysics Data System (ADS)

Reichl, Katherine K.; Inman, Daniel J.

2017-09-01

The article examines the effectiveness of metastructures for vibration suppression from a weight standpoint. Metastructures, a metamaterial inspired concept, are structures with distributed vibration absorbers. In automotive and aerospace industries, it is critical to have low levels of vibrations while also using lightweight materials. Previous work has shown that metastructures are effective at mitigating vibrations, but do not consider the effects of mass. This work takes mass into consideration by comparing a structure with vibration absorbers to a structure of equal mass with no absorbers. These structures are modeled as one-dimensional lumped mass models, chosen for simplicity. Results compare both the steady-state and the transient responses. As a quantitative performance measure, the H2 norm, which is related to the area under the frequency response function, is calculated and compared for both the metastructure and the baseline structure. These results show that it is possible to obtain a favorable vibration response without adding additional mass to the structure. Additionally, the performance measure is utilized to optimize the geometry of the structure, determine the optimal ratio of mass in the absorber to mass of the host structure, and determine the frequencies of the absorbers. The dynamic response of this model is verified using a finite element analysis.

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.

Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra

NASA Astrophysics Data System (ADS)

Shimada, Toru; Hasegawa, Takeshi

2017-10-01

The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pKa‧. The determination of pKa‧ is performed for various ionic strengths, which reveals the thermodynamic acid constant (pKa = 7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of - 1 and the blue form that of - 2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed.

Determination of equilibrium structures of bromothymol blue revealed by using quantum chemistry with an aid of multivariate analysis of electronic absorption spectra.

PubMed

Shimada, Toru; Hasegawa, Takeshi

2017-10-05

The pH dependent chemical structures of bromothymol blue (BTB), which have long been under controversy, are determined by employing a combined technique of multivariate analysis of electronic absorption spectra and quantum chemistry. Principle component analysis (PCA) of the pH dependent spectra apparently reveals that only two chemical species are adequate to fully account for the color changes, with which the spectral decomposition is readily performed by using augmented alternative least-squares (ALS) regression analysis. The quantity variation by the ALS analysis also reveals the practical acid dissociation constant, pK a '. The determination of pK a ' is performed for various ionic strengths, which reveals the thermodynamic acid constant (pK a =7.5) and the number of charge on each chemical species; the yellow form is negatively charged species of -1 and the blue form that of -2. On this chemical information, the quantum chemical calculation is carried out to find that BTB molecules take the pure quinoid form in an acid solution and the quinoid-phenolate form in an alkaline solution. The time-dependent density functional theory (TD-DFT) calculations for the theoretically determined chemical structures account for the peak shift of the electronic spectra. In this manner, the structures of all the chemical species appeared in equilibrium have finally been confirmed. Copyright © 2017 Elsevier B.V. All rights reserved.

Structure and backbone dynamics of a microcrystalline metalloprotein by solid-state NMR.

PubMed

Knight, Michael J; Pell, Andrew J; Bertini, Ivano; Felli, Isabella C; Gonnelli, Leonardo; Pierattelli, Roberta; Herrmann, Torsten; Emsley, Lyndon; Pintacuda, Guido

2012-07-10

We introduce a new approach to improve structural and dynamical determination of large metalloproteins using solid-state nuclear magnetic resonance (NMR) with (1)H detection under ultrafast magic angle spinning (MAS). The approach is based on the rapid and sensitive acquisition of an extensive set of (15)N and (13)C nuclear relaxation rates. The system on which we demonstrate these methods is the enzyme Cu, Zn superoxide dismutase (SOD), which coordinates a Cu ion available either in Cu(+) (diamagnetic) or Cu(2+) (paramagnetic) form. Paramagnetic relaxation enhancements are obtained from the difference in rates measured in the two forms and are employed as structural constraints for the determination of the protein structure. When added to (1)H-(1)H distance restraints, they are shown to yield a twofold improvement of the precision of the structure. Site-specific order parameters and timescales of motion are obtained by a gaussian axial fluctuation (GAF) analysis of the relaxation rates of the diamagnetic molecule, and interpreted in relation to backbone structure and metal binding. Timescales for motion are found to be in the range of the overall correlation time in solution, where internal motions characterized here would not be observable.

Brain Regions Associated With Internalizing and Externalizing Psychiatric Symptoms in Patients With Penetrating Traumatic Brain Injury.

PubMed

Huey, Edward D; Lee, Seonjoo; Lieberman, Jeffrey A; Devanand, D P; Brickman, Adam M; Raymont, Vanessa; Krueger, Frank; Grafman, Jordan

2016-01-01

A factor structure underlying DSM-IV diagnoses has been previously reported in neurologically intact patients. The authors determined the brain regions associated with factors underlying DSM-IV diagnoses and compared the ability of DSM-IV diagnoses, factor scores, and self-report measures to account for the neuroanatomical findings in patients with penetrating brain injuries. This prospective cohort study included 254 Vietnam War veterans: 199 with penetrating brain injuries and 55 matched control participants. Measures include DSM-IV diagnoses (from a Structured Clinical Interview for DSM), self-report measures of depression and anxiety, and CT scans. Factors underlying DSM-IV diagnoses were determined using an exploratory factor analysis and correlated with percent of brain regions affected. The ability of the factor scores, DSM-IV diagnoses, and the self-report psychiatric measures to account for the anatomical variance was compared with multiple regressions. Internalizing and externalizing factors were identified in these brain-injured patients. Damage to the left amygdala and bilateral basal ganglia was associated with lower internalizing factor scores, and damage to the left medial orbitofrontal cortex (OFC) with higher, and bilateral hippocampi with lower, externalizing factor scores. Factor scores best predicted left amygdala and bilateral hippocampal involvement, whereas DSM-IV diagnoses best predicted bilateral basal ganglia and left OFC involvement. Damage to the limbic areas involved in the processing of emotional and reward information, including structures involved in the National Institute of Mental Health's Research Domain Criteria Negative Valence Domain, influences the development of internalizing and externalizing psychiatric symptoms. Self-report measures underperformed DSM-IV and factor scores in predicting neuroanatomical findings.

Network, cellular, and molecular mechanisms underlying long-term memory formation.

PubMed

Carasatorre, Mariana; Ramírez-Amaya, Víctor

2013-01-01

The neural network stores information through activity-dependent synaptic plasticity that occurs in populations of neurons. Persistent forms of synaptic plasticity may account for long-term memory storage, and the most salient forms are the changes in the structure of synapses. The theory proposes that encoding should use a sparse code and evidence suggests that this can be achieved through offline reactivation or by sparse initial recruitment of the network units. This idea implies that in some cases the neurons that underwent structural synaptic plasticity might be a subpopulation of those originally recruited; However, it is not yet clear whether all the neurons recruited during acquisition are the ones that underwent persistent forms of synaptic plasticity and responsible for memory retrieval. To determine which neural units underlie long-term memory storage, we need to characterize which are the persistent forms of synaptic plasticity occurring in these neural ensembles and the best hints so far are the molecular signals underlying structural modifications of the synapses. Structural synaptic plasticity can be achieved by the activity of various signal transduction pathways, including the NMDA-CaMKII and ACh-MAPK. These pathways converge with the Rho family of GTPases and the consequent ERK 1/2 activation, which regulates multiple cellular functions such as protein translation, protein trafficking, and gene transcription. The most detailed explanation may come from models that allow us to determine the contribution of each piece of this fascinating puzzle that is the neuron and the neural network.

Mechanical Response Analysis of Long-life Asphalt Pavement Structure of Yunluo High-speed on the Semi-rigid Base

NASA Astrophysics Data System (ADS)

Liu, Feng; Wu, Chuanhai; Xu, Xinquan; Li, Hao; Wang, Zhixiang

2018-01-01

In order to grasp the rule of the strain change of the semi-rigid asphalt pavement structure under the FWD load and provide a reliable theoretical and practical basis for the design of the pavement structure, based on the test section of Guangdong Yunluo expressway, taking FWD as the loading tool, by using the finite element analysis software ANSYS, the internal variation rules of each pavement structural layer were obtained. Based on the results of the theoretical analysis, the measured strain sensor was set up in the corresponding layer of the pavement structure, and the strain test plan was determined. Based on the analysis of the strain data obtained from several structural layers and field monitoring, the rationality of the type pavement structure and the strain test scheme were verified, so as to provide useful help for the design and the maintenance of the pavement structure.

Multiscale Analysis of Nanocomposites and Their Use in Structural Level Applications

NASA Astrophysics Data System (ADS)

Hasan, Zeaid

This research focuses on the benefits of using nanocomposites in aerospace structural components to prevent or delay the onset of unique composite failure modes, such as delamination. Analytical, numerical, and experimental analyses were conducted to provide a comprehensive understanding of how carbon nanotubes (CNTs) can provide additional structural integrity when they are used in specific hot spots within a structure. A multiscale approach was implemented to determine the mechanical and thermal properties of the nanocomposites, which were used in detailed finite element models (FEMs) to analyze interlaminar failures in T and Hat section stringers. The delamination that first occurs between the tow filler and the bondline between the stringer and skin was of particular interest. Both locations are considered to be hot spots in such structural components, and failures tend to initiate from these areas. In this research, nanocomposite use was investigated as an alternative to traditional methods of suppressing delamination. The stringer was analyzed under different loading conditions and assuming different structural defects. Initial damage, defined as the first drop in the load displacement curve was considered to be a useful variable to compare the different behaviors in this study and was detected via the virtual crack closure technique (VCCT) implemented in the FE analysis. Experiments were conducted to test T section skin/stringer specimens under pull-off loading, replicating those used in composite panels as stiffeners. Two types of designs were considered: one using pure epoxy to fill the tow region and another that used nanocomposite with 5 wt. % CNTs. The response variable in the tests was the initial damage. Detailed analyses were conducted using FEMs to correlate with the experimental data. The correlation between both the experiment and model was satisfactory. Finally, the effects of thermal cure and temperature variation on nanocomposite structure behavior were studied, and both variables were determined to influence the nanocomposite structure performance.

Structural analysis of two different stent configurations.

PubMed

Simão, M; Ferreira, J M; Mora-Rodriguez, J; Ramos, H M

2017-06-01

Two different stent configurations (i.e. the well known Palmaz-Schatz (PS) and a new stent configuration) are mechanically investigated. A finite element model was used to study the two geometries under combining loads and a computational fluid dynamic model based on fluid structure interaction was developed investigating the plaque and the artery wall reactions in a stented arterial segment. These models determine the stress and displacement fields of the two stents under internal pressure conditions. Results suggested that stent designs cause alterations in vascular anatomy that adversely affect arterial stress distributions within the wall, which have impact in the vessel responses such as the restenosis. The hemodynamic analysis shows the use of new stent geometry suggests better biofluid mechanical response such as the deformation and the progressive amount of plaque growth.

The structural response of gadolinium phosphate to pressure

DOE PAGES

Heffernan, Karina M.; Ross, Nancy L.; Spencer, Elinor C.; ...

2016-06-16

In this study, accurate elastic constants for gadolinium phosphate (GdPO 4) have been measured by single-crystal high-pressure diffraction methods. The bulk modulus of GdPO 4 determined under hydrostatic conditions, 128.1(8) GPa (K'=5.8(2)), is markedly different from that obtained with GdPO 4 under non-hydrostatic conditions (160(2) GPa), which indicates the importance of shear stresses on the elastic response of this phosphate. Finally, high pressure Raman and diffraction analysis indicate that the PO 4 tetrahedra behave as rigid units in response to pressure and that contraction of the GdPO 4 structure is facilitated by bending/twisting of the Gd–O–P links that result inmore » increased distortion in the GdO 9 polyhedra.« less

Surfactant antimony enhanced indium incorporation on InGaN (000 1 bar) surface: A DFT study

NASA Astrophysics Data System (ADS)

Zhang, Yiou; Zhu, Junyi

2016-03-01

InGaN is an ideal alloy system for optoelectronic devices due its tunable band gap. Yet high-quality InGaN requires high In concentration, which is a challenging issue that limits its use in green-light LEDs and other devices. In this paper, we investigated the surfactant effect of Sb on the In incorporation on InGaN (000 1 bar) surface via first-principles approaches. Surface phase diagram was also constructed to determine surface structures under different growth conditions. By analyzing surface stress under different structures, we found that Sb adatom can induce tensile sites in the cation layer, enhancing the In incorporation. These findings may provide fundamental understandings and guidelines for the growth of InGaN with high In concentration.

Food-web models predict species abundances in response to habitat change.

PubMed

Gotelli, Nicholas J; Ellison, Aaron M

2006-10-01

Plant and animal population sizes inevitably change following habitat loss, but the mechanisms underlying these changes are poorly understood. We experimentally altered habitat volume and eliminated top trophic levels of the food web of invertebrates that inhabit rain-filled leaves of the carnivorous pitcher plant Sarracenia purpurea. Path models that incorporated food-web structure better predicted population sizes of food-web constituents than did simple keystone species models, models that included only autecological responses to habitat volume, or models including both food-web structure and habitat volume. These results provide the first experimental confirmation that trophic structure can determine species abundances in the face of habitat loss.

Probabilistic structural analysis of a truss typical for space station

NASA Technical Reports Server (NTRS)

Pai, Shantaram S.

1990-01-01

A three-bay, space, cantilever truss is probabilistically evaluated using the computer code NESSUS (Numerical Evaluation of Stochastic Structures Under Stress) to identify and quantify the uncertainties and respective sensitivities associated with corresponding uncertainties in the primitive variables (structural, material, and loads parameters) that defines the truss. The distribution of each of these primitive variables is described in terms of one of several available distributions such as the Weibull, exponential, normal, log-normal, etc. The cumulative distribution function (CDF's) for the response functions considered and sensitivities associated with the primitive variables for given response are investigated. These sensitivities help in determining the dominating primitive variables for that response.

Polymeric Thin Films for Organic Electronics: Properties and Adaptive Structures

PubMed Central

Cataldo, Sebastiano; Pignataro, Bruno

2013-01-01

This review deals with the correlation between morphology, structure and performance of organic electronic devices including thin film transistors and solar cells. In particular, we report on solution processed devices going into the role of the 3D supramolecular organization in determining their electronic properties. A selection of case studies from recent literature are reviewed, relying on solution methods for organic thin-film deposition which allow fine control of the supramolecular aggregation of polymers confined at surfaces in nanoscopic layers. A special focus is given to issues exploiting morphological structures stemming from the intrinsic polymeric dynamic adaptation under non-equilibrium conditions. PMID:28809362

On the structural intricacies of a metabolic precursor: Direct spectroscopic detection of water-induced conformational reshaping of mevalonolactone

NASA Astrophysics Data System (ADS)

Domingos, Sérgio R.; Pérez, Cristóbal; Schnell, Melanie

2017-09-01

We use high-resolution rotational spectroscopy to investigate the structural intricacies of the lactone form of mevalonic acid, precursor of the mevalonate pathway. By combining microwave spectroscopy with supersonic expansions and quantum-chemical calculations, we determine the two most stable conformations of the precursor. Complementary micro-solvation studies reveal that aggregation of the first water molecule induces a substantial structural rearrangement comprising a hydroxy rotation and an endocyclic core torsion to create a favourable geometry to accommodate the water molecule. We discuss the conformational aspects of the precursor in isolation and under micro-hydrated conditions.

Testing of Composite Fan Vanes With Erosion-Resistant Coating Accelerated

NASA Technical Reports Server (NTRS)

Bowman, Cheryl L.; Sutter, James K.; Otten, Kim D.; Samorezov, Sergey; Perusek, Gail P.

2004-01-01

The high-cycle fatigue of composite stator vanes provided an accelerated life-state prior to insertion in a test stand engine. The accelerated testing was performed in the Structural Dynamics Laboratory at the NASA Glenn Research Center under the guidance of Structural Mechanics and Dynamics Branch personnel. Previous research on fixturing and test procedures developed at Glenn determined that engine vibratory conditions could be simulated for polymer matrix composite vanes by using the excitation of a combined slip table and electrodynamic shaker in Glenn's Structural Dynamics Laboratory. Bench-top testing gave researchers the confidence to test the coated vanes in a full-scale engine test.

Probing the atomic structure of metallic nanoclusters with the tip of a scanning tunneling microscope.

PubMed

Schouteden, Koen; Lauwaet, Koen; Janssens, Ewald; Barcaro, Giovanni; Fortunelli, Alessandro; Van Haesendonck, Chris; Lievens, Peter

2014-02-21

Preformed Co clusters with an average diameter of 2.5 nm are produced in the gas phase and are deposited under controlled ultra-high vacuum conditions onto a thin insulating NaCl film on Au(111). Relying on a combined experimental and theoretical investigation, we demonstrate visualization of the three-dimensional atomic structure of the Co clusters by high-resolution scanning tunneling microscopy (STM) using a Cl functionalized STM tip that can be obtained on the NaCl surface. More generally, use of a functionalized STM tip may allow for systematic atomic structure determination with STM of nanoparticles that are deposited on metal surfaces.

Structural determinants for antagonist pharmacology that distinguish the rho1 GABAC receptor from GABAA receptors.

PubMed

Zhang, Jianliang; Xue, Fenqin; Chang, Yongchang

2008-10-01

GABA receptor (GABAR) types C (GABACR) and A (GABAAR) are both GABA-gated chloride channels that are distinguished by their distinct competitive antagonist properties. The structural mechanism underlying these distinct properties is not well understood. In this study, using previously identified binding residues as a guide, we made individual or combined mutations of nine binding residues in the rho1 GABACR subunit to their counterparts in the alpha1beta2gamma2 GABAAR or reverse mutations in alpha1 or beta2 subunits. The mutants were expressed in Xenopus laevis oocytes and tested for sensitivities of GABA-induced currents to the GABAA and GABAC receptor antagonists. The results revealed that bicuculline insensitivity of the rho1 GABACR was mainly determined by Tyr106, Phe138 and Phe240 residues. Gabazine insensitivity of the rho1 GABACR was highly dependent on Tyr102, Tyr106, and Phe138. The sensitivity of the rho1 GABACR to 3-aminopropyl-phosphonic acid and its analog 3-aminopropyl-(methyl)phosphinic acid mainly depended on residues Tyr102, Val140, FYS240-242, and Phe138. Thus, the residues Tyr102, Tyr106, Phe138, and Phe240 in the rho1 GABACR are major determinants for its antagonist properties distinct from those in the GABAAR. In addition, Val140 in the GABACR contributes to 3-APA binding. In conclusion, we have identified the key structural elements underlying distinct antagonist properties for the GABACR. The mechanistic insights were further extended and discussed in the context of antagonists docking to the homology models of GABAA or GABAC receptors.

Investigating the effective range of vacuum ultraviolet-mediated breakdown in high-power microwave metamaterials

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

Liu, Chien-Hao, E-mail: cliu82@wisc.edu; Neher, Joel D., E-mail: jdneher@wisc.edu; Booske, John H., E-mail: booske@engr.wisc.edu

2014-10-14

Metamaterials and periodic structures operating under high-power excitations are susceptible to breakdown. It was recently demonstrated that a localized breakdown created in a given region of a periodic structure can facilitate breakdown in other regions of the structure where the intensity of the incident electromagnetic fields may not be high enough to cause breakdown under normal circumstances. It was also demonstrated that this phenomenon is due to the generation of vacuum ultraviolet radiation at the location of the initial discharge, which propagates to the neighboring regions (e.g., other unit cells in a periodic structure) and facilitates the generation of amore » discharge at a lower incident power level. In this paper, we present the results of an experimental study conducted to determine the effective range of this physical phenomenon for periodic structures that operate in air and in pure nitrogen gas at atmospheric pressure levels. It is demonstrated that when breakdown is induced in a periodic structure using a high-power pulse with a frequency of 9.382 GHz, duration of 0.8 μs, and peak power level of 25 kW, this phenomenon is highly likely to happen in radii of approximately 16–17 mm from the location of the initial discharge under these test conditions. The results of this study are significant in designing metamaterials and periodic structures for high-power microwave applications as they suggest that a localized discharge created in such a periodic structure with a periodicity less than 16–17 mm can spread over a large surface and result in a distributed discharge.« less

Parameters of Models of Structural Transformations in Alloy Steel Under Welding Thermal Cycle

NASA Astrophysics Data System (ADS)

Kurkin, A. S.; Makarov, E. L.; Kurkin, A. B.; Rubtsov, D. E.; Rubtsov, M. E.

2017-05-01

A mathematical model of structural transformations in an alloy steel under the thermal cycle of multipass welding is suggested for computer implementation. The minimum necessary set of parameters for describing the transformations under heating and cooling is determined. Ferritic-pearlitic, bainitic and martensitic transformations under cooling of a steel are considered. A method for deriving the necessary temperature and time parameters of the model from the chemical composition of the steel is described. Published data are used to derive regression models of the temperature ranges and parameters of transformation kinetics in alloy steels. It is shown that the disadvantages of the active visual methods of analysis of the final phase composition of steels are responsible for inaccuracy and mismatch of published data. The hardness of a specimen, which correlates with some other mechanical properties of the material, is chosen as the most objective and reproducible criterion of the final phase composition. The models developed are checked by a comparative analysis of computational results and experimental data on the hardness of 140 alloy steels after cooling at various rates.

Structure determination of a peptide model of the repeated helical domain in Samia cynthia ricini silk fibroin before spinning by a combination of advanced solid-state NMR methods.

PubMed

Nakazawa, Yasumoto; Asakura, Tetsuo

2003-06-18

Fibrous proteins unlike globular proteins, contain repetitive amino acid sequences, giving rise to very regular secondary protein structures. Silk fibroin from a wild silkworm, Samia cynthia ricini, consists of about 100 repeats of alternating polyalanine (poly-Ala) regions of 12-13 residues in length and Gly-rich regions. In this paper, the precise structure of the model peptide, GGAGGGYGGDGG(A)(12)GGAGDGYGAG, which is a typical repeated sequence of the silk fibroin, was determined using a combination of three kinds of solid-state NMR studies; a quantitative use of (13)C CP/MAS NMR chemical shift with conformation-dependent (13)C chemical shift contour plots, 2D spin diffusion (13)C solid-state NMR under off magic angle spinning and rotational echo double resonance. The structure of the model peptide corresponding to the silk fibroin structure before spinning was determined. The torsion angles of the central Ala residue, Ala(19), in the poly-Ala region were determined to be (phi, psi) = (-59 degrees, -48 degrees ) which are values typically associated with alpha-helical structures. However, the torsion angles of the Gly(25) residue adjacent to the C-terminal side of the poly-Ala chain were determined to be (phi, psi) = (-66 degrees, -22 degrees ) and those of Gly(12) and Ala(13) residues at the N-terminal of the poly-Ala chain to be (phi, psi) = (-70 degrees, -30 degrees ). In addition, REDOR experiments indicate that the torsion angles of the two C-terminal Ala residues, Ala(23) and Ala(24), are (phi, psi) = (-66 degrees, -22 degrees ) and those of N-terminal two Ala residues, Ala(13) and Ala(14) are (phi, psi) = (-70 degrees, -30 degrees ). Thus, the local structure of N-terminal and C-terminal residues, and also the neighboring residues of alpha-helical poly-Ala chain in the model peptide is a more strongly wound structure than found in typical alpha-helix structures.

Peculiarities of structural transformations in metal nanoparticles at high speed collisions

NASA Astrophysics Data System (ADS)

Zolnikov, K. P.; Kryzhevich, D. S.; Korchuganov, A. V.

2018-01-01

A molecular dynamics simulation of nanosized particle collision under the electrical explosion of metal wires of different types was conducted. Interatomic interactions were described on the base of the embedded atom method. Used potentials allowed describing with high accuracy many mechanical and physical properties which are very important for the simulations of nanoparticle collisions with high velocities. The dynamics of the nanosized particle formation at the electric pulse explosion of metal wires of different types was studied. Features of particle collisions on the example of nanoscale particles of copper and nickel, whose velocities varied from 50 to 1500 m/s were investigated. The peculiarities of structural transformations in the colliding particles depending on the velocity of collision were determined. The intervals of collision velocities in which interaction between particles is elastic or leads to the formation of structural defects or melting were calculated. The analysis of the structure and distribution of chemical elements over the cross section of the particles which were synthesized under simultaneous explosions of different metal wires was carried out.

Modeling Protein Expression and Protein Signaling Pathways

PubMed Central

Telesca, Donatello; Müller, Peter; Kornblau, Steven M.; Suchard, Marc A.; Ji, Yuan

2015-01-01

High-throughput functional proteomic technologies provide a way to quantify the expression of proteins of interest. Statistical inference centers on identifying the activation state of proteins and their patterns of molecular interaction formalized as dependence structure. Inference on dependence structure is particularly important when proteins are selected because they are part of a common molecular pathway. In that case, inference on dependence structure reveals properties of the underlying pathway. We propose a probability model that represents molecular interactions at the level of hidden binary latent variables that can be interpreted as indicators for active versus inactive states of the proteins. The proposed approach exploits available expert knowledge about the target pathway to define an informative prior on the hidden conditional dependence structure. An important feature of this prior is that it provides an instrument to explicitly anchor the model space to a set of interactions of interest, favoring a local search approach to model determination. We apply our model to reverse-phase protein array data from a study on acute myeloid leukemia. Our inference identifies relevant subpathways in relation to the unfolding of the biological process under study. PMID:26246646

Topological Nodal Cooper Pairing in Doped Weyl Metals

NASA Astrophysics Data System (ADS)

Li, Yi; Haldane, F. D. M.

2018-02-01

We generalize the concept of Berry connection of the single-electron band structure to that of a two-particle Cooper pairing state between two Fermi surfaces with opposite Chern numbers. Because of underlying Fermi surface topology, the pairing Berry phase acquires nontrivial monopole structure. Consequently, pairing gap functions have topologically protected nodal structure as vortices in the momentum space with the total vorticity solely determined by the pair monopole charge qp. The nodes of gap function behave as the Weyl-Majorana points of the Bogoliubov-de Gennes pairing Hamiltonian. Their relation with the connection patterns of the surface modes from the Weyl band structure and the Majorana surface modes inside the pairing gap is also discussed. Under the approximation of spherical Fermi surfaces, the pairing symmetry are represented by monopole harmonic functions. The lowest possible pairing channel carries angular momentum number j =|qp|, and the corresponding gap functions are holomorphic or antiholomorphic functions on Fermi surfaces. After projected on the Fermi surfaces with nontrivial topology, all the partial-wave channels of pairing interactions acquire the monopole charge qp independent of concrete pairing mechanism.

Structural transformations in Ge{sub 2}Sb{sub 2}Te{sub 5} under high pressure and temperature

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

Mio, A. M.; Privitera, S., E-mail: stefania.privitera@imm.cnr.it; D'Arrigo, G.

2015-08-14

The structural transformations occurring in Ge{sub 2}Sb{sub 2}Te{sub 5} films heated at temperature up to 400 °C, and under hydrostatic pressure up to 12 GPa, have been investigated through in-situ X ray diffraction measurements. The adopted experimental conditions are close to those experienced by the phase change material during the SET (crystallization)/RESET (amorphization) processes in a nonvolatile memory device. The compression enhances the thermal stability of the amorphous phase, which remains stable up to 180 °C at 8 GPa and to 230 °C at 12 GPa. The structure of the crystalline phases is also modified, with the formation of a CsCl-type structure instead of rock-salt andmore » of a GeS-type structure at the temperature at which usually the trigonal stable phase is formed. Overall, the stability of the stable phase appears to be more affected by the compression. We argue that the presence of weak bonds associated to the van der Waals gaps is a determining factor for the observed reduced stability.« less

Molecular dynamics simulations indicate that deoxyhemoglobin, oxyhemoglobin, carboxyhemoglobin, and glycated hemoglobin under compression and shear exhibit an anisotropic mechanical behavior.

PubMed

Yesudasan, Sumith; Wang, Xianqiao; Averett, Rodney D

2018-05-01

We developed a new mechanical model for determining the compression and shear mechanical behavior of four different hemoglobin structures. Previous studies on hemoglobin structures have focused primarily on overall mechanical behavior; however, this study investigates the mechanical behavior of hemoglobin, a major constituent of red blood cells, using steered molecular dynamics (SMD) simulations to obtain anisotropic mechanical behavior under compression and shear loading conditions. Four different configurations of hemoglobin molecules were considered: deoxyhemoglobin (deoxyHb), oxyhemoglobin (HbO 2 ), carboxyhemoglobin (HbCO), and glycated hemoglobin (HbA 1C ). The SMD simulations were performed on the hemoglobin variants to estimate their unidirectional stiffness and shear stiffness. Although hemoglobin is structurally denoted as a globular protein due to its spherical shape and secondary structure, our simulation results show a significant variation in the mechanical strength in different directions (anisotropy) and also a strength variation among the four different hemoglobin configurations studied. The glycated hemoglobin molecule possesses an overall higher compressive mechanical stiffness and shear stiffness when compared to deoxyhemoglobin, oxyhemoglobin, and carboxyhemoglobin molecules. Further results from the models indicate that the hemoglobin structures studied possess a soft outer shell and a stiff core based on stiffness.

X-ray transparent microfluidic chip for mesophase-based crystallization of membrane proteins and on-chip structure determination

DOE PAGES

Khvostichenko, Daria S.; Schieferstein, Jeremy M.; Pawate, Ashtamurthy S.; ...

2014-08-21

Crystallization from lipidic mesophase matrices is a promising route to diffraction-quality crystals and structures of membrane proteins. The microfluidic approach reported here eliminates two bottlenecks of the standard mesophase-based crystallization protocols: (i) manual preparation of viscous mesophases and (ii) manual harvesting of often small and fragile protein crystals. In the approach reported here, protein-loaded mesophases are formulated in an X-ray transparent microfluidic chip using only 60 nL of the protein solution per crystallization trial. The X-ray transparency of the chip enables diffraction data collection from multiple crystals residing in microfluidic wells, eliminating the normally required manual harvesting and mounting ofmore » individual crystals. In addition, we validated our approach by on-chip crystallization of photosynthetic reaction center, a membrane protein from Rhodobacter sphaeroides, followed by solving its structure to a resolution of 2.5 Å using X-ray diffraction data collected on-chip under ambient conditions. A moderate conformational change in hydrophilic chains of the protein was observed when comparing the on-chip, room temperature structure with known structures for which data were acquired under cryogenic conditions.« less

X-ray Transparent Microfluidic Chip for Mesophase-Based Crystallization of Membrane Proteins and On-Chip Structure Determination

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

Khvostichenko, Daria S.; Schieferstein, Jeremy M.; Pawate, Ashtamurthy S.

2014-10-01

Crystallization from lipidic mesophase matrices is a promising route to diffraction-quality crystals and structures of membrane proteins. The microfluidic approach reported here eliminates two bottlenecks of the standard mesophase-based crystallization protocols: (i) manual preparation of viscous mesophases and (ii) manual harvesting of often small and fragile protein crystals. In the approach reported here, protein-loaded mesophases are formulated in an X-ray transparent microfluidic chip using only 60 nL of the protein solution per crystallization trial. The X-ray transparency of the chip enables diffraction data collection from multiple crystals residing in microfluidic wells, eliminating the normally required manual harvesting and mounting ofmore » individual crystals. We validated our approach by on-chip crystallization of photosynthetic reaction center, a membrane protein from Rhodobacter sphaeroides, followed by solving its structure to a resolution of 2.5 Å using X-ray diffraction data collected on-chip under ambient conditions. A moderate conformational change in hydrophilic chains of the protein was observed when comparing the on-chip, room temperature structure with known structures for which data were acquired under cryogenic conditions.« less

Long discontinuous fiber composite structure: Forming and structural mechanics

NASA Technical Reports Server (NTRS)

Pipes, R. B.; Santare, M. H.; Otoole, B. J.; Beaussart, A. J.; Deheer, D. C.; Okine, R. K.

1991-01-01

Cost effective composite structure has motivated the investigation of several new approaches to develop composite structure from innovative material forms. Among the promising new approaches is the conversion of planar sheet to components of complex curvature through sheet forming or stretch forming. In both cases, the potential for material stretch in the fiber direction appears to offer a clear advantage in formability over continuous fiber systems. In the present study, the authors have established a framework which allows the simulation of the anisotropic mechanisms of deformation of long discontinuous fiber laminates wherein the matrix phase is a viscous fluid. The initial study focuses upon the establishment of micromechanics models for prediction of the effective anisotropic viscosities of the oriented fiber assembly in a viscous matrix. Next, the developed constitutive relation is employed through an analogy with incompressible elasticity to exercise the finite element technique for determination of local fiber orientation and laminate thickness after forming. Results are presented for the stretch bending of a curved beam from an arbitrary composite laminate and the bulging of a clamped sheet. Structural analyses are conducted to determine the effect of microstructure on the performance of curved beams manufactured from long discontinuous fiber composites. For the purposes of this study, several curved beams with ideal and non-ideal microstructures are compared for response under pure bending. Material parameters are determined from a separate microstructural analysis.

TALEs from a spring--superelasticity of Tal effector protein structures.

PubMed

Flechsig, Holger

2014-01-01

Transcription activator-like effectors (TALEs) are DNA-related proteins that recognise and bind specific target sequences to manipulate gene expression. Recently determined crystal structures show that their common architecture reveals a superhelical overall structure that may undergo drastic conformational changes. To establish a link between structure and dynamics in TALE proteins we have employed coarse-grained elastic-network modelling of currently available structural data and implemented a force-probe setup that allowed us to investigate their mechanical behaviour in computer experiments. Based on the measured force-extension curves we conclude that TALEs exhibit superelastic dynamical properties allowing for large-scale global conformational changes along their helical axis, which represents the soft direction in such proteins. For moderate external forcing the TALE models behave like linear springs, obeying Hooke's law, and the investigated structures can be characterised and compared by a corresponding spring constant. We show that conformational flexibility underlying the large-scale motions is not homogeneously distributed over the TALE structure, but instead soft spot residues around which strain is accumulated and which turn out to represent key agents in the transmission of conformational motions are identified. They correspond to the RVD loop residues that have been experimentally determined to play an eminent role in the binding process of target DNA.

TALEs from a Spring – Superelasticity of Tal Effector Protein Structures

PubMed Central

Flechsig, Holger

2014-01-01

Transcription activator-like effectors (TALEs) are DNA-related proteins that recognise and bind specific target sequences to manipulate gene expression. Recently determined crystal structures show that their common architecture reveals a superhelical overall structure that may undergo drastic conformational changes. To establish a link between structure and dynamics in TALE proteins we have employed coarse-grained elastic-network modelling of currently available structural data and implemented a force-probe setup that allowed us to investigate their mechanical behaviour in computer experiments. Based on the measured force-extension curves we conclude that TALEs exhibit superelastic dynamical properties allowing for large-scale global conformational changes along their helical axis, which represents the soft direction in such proteins. For moderate external forcing the TALE models behave like linear springs, obeying Hooke's law, and the investigated structures can be characterised and compared by a corresponding spring constant. We show that conformational flexibility underlying the large-scale motions is not homogeneously distributed over the TALE structure, but instead soft spot residues around which strain is accumulated and which turn out to represent key agents in the transmission of conformational motions are identified. They correspond to the RVD loop residues that have been experimentally determined to play an eminent role in the binding process of target DNA. PMID:25313859

Phase Transitions of MgO Along the Hugoniot (Invited)

NASA Astrophysics Data System (ADS)

Root, S.; Shulenburger, L.; Lemke, R. W.; Cochrane, K. R.; Mattsson, T. R.

2013-12-01

The formation of terrestrial planets and planetary structure has become of great interest because of recent exoplanet discoveries of super earths. MgO is a major constituent of Earth's mantle, the rocky cores of gas giants such as Jupiter, and likely constitutes the interiors of many exoplanets. The high pressure - high temperature behavior of MgO directly affects equation of state models for planetary structure and formation. In this work, we examine single crystal MgO under shock compression utilizing experimental and density functional theory (DFT) methods to determine phase transformations along the Hugoniot. We perform plate impact experiments using Sandia's Z - facility on MgO up to 11.6 Mbar. The plate impact experiments generate highly accurate Hugoniot state data. The experimental results show the B1 - B2 solid - solid phase transition occurs near 4 Mbar on the Hugoniot. The solid - liquid transition is determined to be near 7 Mbar with a large region of B2-liquid coexistence. Using DFT methods, we also determine melt along the B1 and B2 solid phase boundaries as well as along the Hugoniot. The combined experimental and DFT results have determined the phase boundaries along the Hugoniot, which can be implemented into new planetary and EOS models. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Securities Administration under Contract No. DE-AC04-94AL85000.

Structure theorems and the dynamics of nitrogen catabolite repression in yeast

PubMed Central

Boczko, Erik M.; Cooper, Terrance G.; Gedeon, Tomas; Mischaikow, Konstantin; Murdock, Deborah G.; Pratap, Siddharth; Wells, K. Sam

2005-01-01

By using current biological understanding, a conceptually simple, but mathematically complex, model is proposed for the dynamics of the gene circuit responsible for regulating nitrogen catabolite repression (NCR) in yeast. A variety of mathematical “structure” theorems are described that allow one to determine the asymptotic dynamics of complicated systems under very weak hypotheses. It is shown that these theorems apply to several subcircuits of the full NCR circuit, most importantly to the URE2–GLN3 subcircuit that is independent of the other constituents but governs the switching behavior of the full NCR circuit under changes in nitrogen source. Under hypotheses that are fully consistent with biological data, it is proven that the dynamics of this subcircuit is simple periodic behavior in synchrony with the cell cycle. Although the current mathematical structure theorems do not apply to the full NCR circuit, extensive simulations suggest that the dynamics is constrained in much the same way as that of the URE2–GLN3 subcircuit. This finding leads to the proposal that mathematicians study genetic circuits to find new geometries for which structure theorems may exist. PMID:15814615

Age- and bite-structured models for vector-borne diseases.

PubMed

Rock, K S; Wood, D A; Keeling, M J

2015-09-01

The biology and behaviour of biting insects is a vitally important aspect in the spread of vector-borne diseases. This paper aims to determine, through the use of mathematical models, what effect incorporating vector senescence and realistic feeding patterns has on disease. A novel model is developed to enable the effects of age- and bite-structure to be examined in detail. This original PDE framework extends previous age-structured models into a further dimension to give a new insight into the role of vector biting and its interaction with vector mortality and spread of disease. Through the PDE model, the roles of the vector death and bite rates are examined in a way which is impossible under the traditional ODE formulation. It is demonstrated that incorporating more realistic functions for vector biting and mortality in a model may give rise to different dynamics than those seen under a more simple ODE formulation. The numerical results indicate that the efficacy of control methods that increase vector mortality may not be as great as predicted under a standard host-vector model, whereas other controls including treatment of humans may be more effective than previously thought. Copyright © 2015 The Authors. Published by Elsevier B.V. All rights reserved.

Structural and ferroelectric phase evolution in [KNbO3]1-x[BaNi1/2Nb1/2O3-δ]x (x = 0, 0.1)

NASA Astrophysics Data System (ADS)

Hawley, Christopher; Wu, Liyan; Xiao, Geoffrey; Grinberg, Ilya; Rappe, Andrew; Davies, Peter; Spanier, Jonathan

The phase transition evolution for [KNbO3]1-x[BaNi1/2Nb1/2O3-δ]x (x=0, 0.1) is determined via complementary dielectric constant and Raman scattering measurements. Raman scattering by optical phonons over the range of 100-1000 cm-1 for -190°C < T < 600°C reveals six discernible zone-center optical phonon modes. They are assigned to structural and ferroelectric phases in the solid solution x = 0.1 and compared with those for end member x = 0 and with the results of temperature-dependent dielectric permittivity. Rigorous peak fitting analyses of spectra collected from the solid solution and end member indicate structural and ferroelectric phase transition temperatures that are quite close to those for the KNbO3 end member. Remarkably, despite the inclusion of 5 atomic Work supported by US ARO under W911NF-14-1-0500, NSF 1123696, and DoE BES under DE-FG02-07ER46431. Equipment acquisitions and computational support under DURIP and DoE NERSCC.

Comparison of Wechsler Memory Scale-Fourth Edition (WMS-IV) and Third Edition (WMS-III) dimensional structures: improved ability to evaluate auditory and visual constructs.

PubMed

Hoelzle, James B; Nelson, Nathaniel W; Smith, Clifford A

2011-03-01

Dimensional structures underlying the Wechsler Memory Scale-Fourth Edition (WMS-IV) and Wechsler Memory Scale-Third Edition (WMS-III) were compared to determine whether the revised measure has a more coherent and clinically relevant factor structure. Principal component analyses were conducted in normative samples reported in the respective technical manuals. Empirically supported procedures guided retention of dimensions. An invariant two-dimensional WMS-IV structure reflecting constructs of auditory learning/memory and visual attention/memory (C1 = .97; C2 = .96) is more theoretically coherent than the replicable, heterogeneous WMS-III dimension (C1 = .97). This research suggests that the WMS-IV may have greater utility in identifying lateralized memory dysfunction.

An approach to functionally relevant clustering of the protein universe: Active site profile-based clustering of protein structures and sequences.

PubMed

Knutson, Stacy T; Westwood, Brian M; Leuthaeuser, Janelle B; Turner, Brandon E; Nguyendac, Don; Shea, Gabrielle; Kumar, Kiran; Hayden, Julia D; Harper, Angela F; Brown, Shoshana D; Morris, John H; Ferrin, Thomas E; Babbitt, Patricia C; Fetrow, Jacquelyn S

2017-04-01

Protein function identification remains a significant problem. Solving this problem at the molecular functional level would allow mechanistic determinant identification-amino acids that distinguish details between functional families within a superfamily. Active site profiling was developed to identify mechanistic determinants. DASP and DASP2 were developed as tools to search sequence databases using active site profiling. Here, TuLIP (Two-Level Iterative clustering Process) is introduced as an iterative, divisive clustering process that utilizes active site profiling to separate structurally characterized superfamily members into functionally relevant clusters. Underlying TuLIP is the observation that functionally relevant families (curated by Structure-Function Linkage Database, SFLD) self-identify in DASP2 searches; clusters containing multiple functional families do not. Each TuLIP iteration produces candidate clusters, each evaluated to determine if it self-identifies using DASP2. If so, it is deemed a functionally relevant group. Divisive clustering continues until each structure is either a functionally relevant group member or a singlet. TuLIP is validated on enolase and glutathione transferase structures, superfamilies well-curated by SFLD. Correlation is strong; small numbers of structures prevent statistically significant analysis. TuLIP-identified enolase clusters are used in DASP2 GenBank searches to identify sequences sharing functional site features. Analysis shows a true positive rate of 96%, false negative rate of 4%, and maximum false positive rate of 4%. F-measure and performance analysis on the enolase search results and comparison to GEMMA and SCI-PHY demonstrate that TuLIP avoids the over-division problem of these methods. Mechanistic determinants for enolase families are evaluated and shown to correlate well with literature results. © 2017 The Authors Protein Science published by Wiley Periodicals, Inc. on behalf of The Protein Society.

Simultaneous Determination of Structure and Event Location Using Body and Surface Wave Measurements at a Single Station: Preparation for Mars Data from the InSight Mission

NASA Astrophysics Data System (ADS)

Panning, M. P.; Banerdt, W. B.; Beucler, E.; Blanchette-Guertin, J. F.; Boese, M.; Clinton, J. F.; Drilleau, M.; James, S. R.; Kawamura, T.; Khan, A.; Lognonne, P. H.; Mocquet, A.; van Driel, M.

2015-12-01

An important challenge for the upcoming InSight mission to Mars, which will deliver a broadband seismic station to Mars along with other geophysical instruments in 2016, is to accurately determine event locations with the use of a single station. Locations are critical for the primary objective of the mission, determining the internal structure of Mars, as well as a secondary objective of measuring the activity of distribution of seismic events. As part of the mission planning process, a variety of techniques have been explored for location of marsquakes and inversion of structure, and preliminary procedures and software are already under development as part of the InSight Mars Quake and Mars Structure Services. One proposed method, involving the use of recordings of multiple-orbit surface waves, has already been tested with synthetic data and Earth recordings. This method has the strength of not requiring an a priori velocity model of Mars for quake location, but will only be practical for larger events. For smaller events where only first orbit surface waves and body waves are observable, other methods are required. In this study, we implement a transdimensional Bayesian inversion approach to simultaneously invert for basic velocity structure and location parameters (epicentral distance and origin time) using only measurements of body wave arrival times and dispersion of first orbit surface waves. The method is tested with synthetic data with expected Mars noise and Earth data for single events and groups of events and evaluated for errors in both location and structural determination, as well as tradeoffs between resolvable parameters and the effect of 3D crustal variations.

76 FR 76221 - Filings Required of Multiple Employer Welfare Arrangements and Certain Other Related Entities

Federal Register 2010, 2011, 2012, 2013, 2014

2011-12-06

... single employer if such trades or businesses are within the same control group. The term ``control group'' means a group of trades or businesses under common control, and the determination of whether a trade or... not group health plans (``non-plan MEWAs''), the proposal preserves the structure promulgated as part...

Gender, Ethnicity, and the Structure of Self-Esteem: An Attitude Theory Approach.

ERIC Educational Resources Information Center

Tashakkori, Abbas

1993-01-01

Reports on a study of 305 African American and 338 white middle school students to determine whether self-beliefs underlying self-esteem are different across ethnic and gender boundaries. Finds that academic self-beliefs, as opposed to nonacademic self-beliefs were not strong predictors of self-esteem among any of the groups. (ACM)

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

Canavan, G.H.

Optimal offensive missile allocations for moderate offensive and defensive forces are derived and used to study their sensitivity to force structure parameters levels. It is shown that the first strike cost is a product of the number of missiles and a function of the optimum allocation. Thus, the conditions under which the number of missiles should increase or decrease in time is also determined by this allocation.

The Professional Transspective of the Students in the Conflicting Realities of the Post-Industrial Society

ERIC Educational Resources Information Center

Zinnatova, Mariya V.; Konovalova, Maria E.; Makarova, Nataliya V.

2016-01-01

The topicality of the issue under investigation is determined by the rising demand of the Russian society in the mastering and controlling conflicting realities that are capable of changing the integral notional structure of an individual, leading to the evolution or degradation of such individual's social and professional life activity. The…

Finding the "g"-Factor in Brain Structure Using the Method of Correlated Vectors

ERIC Educational Resources Information Center

Colom, Roberto; Jung, Rex E.; Haier, Richard J.

2006-01-01

It is unclear whether brain mechanisms underlying human intelligence are distributed throughout the brain or mainly concentrated in the frontal lobes. Data are inconsistent possibly due, at least in part, to the different ways the construct of intelligence is measured. Here we apply the method of correlated vectors to determine how the general…

Short-Term Memory of Children with Mental Retardation: Structural Defects or Control Deficits.

ERIC Educational Resources Information Center

Katims, David S.

The short-term memory of 24 retarded and 24 nonretarded individuals, aged 10 to 14, under conditions of restricted cognitive strategy use was investigated. An attempt was made to determine whether short-term memory difficulties of persons with mental retardation are caused by deficits in voluntary cognitive strategies, such as the organization and…

Snow accumulation under various forest stand densities at Tenderfoot Creek Experimental Forest, Montana, USA

Treesearch

Chadwick A. Moore; Ward W. McCaughey

1997-01-01

Snow accumulation in forested watersheds is controlled by climate, elevation, topographic factors and vegetation structure. Conifers affect snow accumulation principally by intercepting snow with the canopy which may later be sublimated. Various tree, stand, species and canopy densities of a subalpine fir habitat (ALBANASC) in central Montana were studied to determine...

Determinants of Multiple Semantic Priming: A Meta-Analysis and Spike Frequency Adaptive Model of a Cortical Network

ERIC Educational Resources Information Center

Lavigne, Frederic; Dumercy, Laurent; Darmon, Nelly

2011-01-01

Recall and language comprehension while processing sequences of words involves multiple semantic priming between several related and/or unrelated words. Accounting for multiple and interacting priming effects in terms of underlying neuronal structure and dynamics is a challenge for current models of semantic priming. Further elaboration of current…

78 FR 17917 - Medical Waivers for Merchant Mariner Credential Applicants With a History of Seizure Disorders

Federal Register 2010, 2011, 2012, 2013, 2014

2013-03-25

... structural brain lesion). (1) If a mariner is determined to be low-risk for seizure recurrence, does not... penetrating head injury; (b) Intracerebral hemorrhage of any etiology, including stroke and trauma; (c) Brain... hemorrhage; (f) Post-operative brain surgery with significant brain hemorrhage; or (g) Brain tumor. (4) Under...

Professional Motivation Formation of Future Specialists under the Conditions of Regional Educational Complex

ERIC Educational Resources Information Center

Kargina, Elena Mikhaylovna

2015-01-01

Motivation plays the leading role in the organization of the personality structure. It is a driving force of the activity. Motivation accounts for the behavior and activity and has a great impact on professional self-determination and person's satisfaction with the work. The problem of professional motivation formation of a future specialist is…

Investigation of feasibility of wind turbulence measurement by a pulsed coherent doppler lidar in the atmospheric boundary layer

NASA Astrophysics Data System (ADS)

Smalikho, Igor; Banakh, Viktor

2018-04-01

Feasibilities of determination of the wind turbulence parameters from data measured by the Stream Line coherent Doppler lidar under different atmospheric conditions have been studied experimentally. It has been found that the spatial structure of the turbulence is described well by the von Karman model in the layer of intensive mixing. From the lidar measurements at night under stable conditions the estimation of the outer scale of turbulence with the use of the von Karman model is not possible.

Relation between the Hurst Exponent and the Efficiency of Self-organization of a Deformable System

NASA Astrophysics Data System (ADS)

Alfyorova, E. A.; Lychagin, D. V.

2018-04-01

We have established the degree of self-organization of a system under plastic deformation at different scale levels. Using fractal analysis, we have determined the Hurst exponent and correlation lengths in the region of formation of a corrugated (wrinkled) structure in [111] nickel single crystals under compression. This has made it possible to single out two (micro-and meso-) levels of self-organization in the deformable system. A qualitative relation between the values of the Hurst exponent and the stages of the stress-strain curve has been established.

Modulation of intersubband light absorption and interband photoluminescence in double GaAs/AlGaAs quantum wells under strong lateral electric fields

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

Balagula, R. M., E-mail: rmbal@spbstu.ru; Vinnichenko, M. Ya., E-mail: mvin@spbstu.ru; Makhov, I. S.

The effect of a lateral electric field on the mid-infrared absorption and interband photoluminescence spectra in double tunnel-coupled GaAs/AlGaAs quantum wells is studied. The results obtained are explained by the redistribution of hot electrons between quantum wells and changes in the space charge in the structure. The hot carrier temperature is determined by analyzing the intersubband light absorption and interband photoluminescence modulation spectra under strong lateral electric fields.

Centralization or decentralization of facial structures in Korean young adults.

PubMed

Yoo, Ja-Young; Kim, Jeong-Nam; Shin, Kang-Jae; Kim, Soon-Heum; Choi, Hyun-Gon; Jeon, Hyun-Soo; Koh, Ki-Seok; Song, Wu-Chul

2013-05-01

It is well known that facial beauty is dictated by facial type, and harmony between the eyes, nose, and mouth. Furthermore, facial impression is judged according to the overall facial contour and the relationship between the facial structures. The aims of the present study were to determine the optimal criteria for the assessment of gathering or separation of the facial structures and to define standardized ratios for centralization or decentralization of the facial structures.Four different lengths were measured, and 2 indexes were calculated from standardized photographs of 551 volunteers. Centralization and decentralization were assessed using the width index (interpupillary distance / facial width) and height index (eyes-mouth distance / facial height). The mean ranges of the width index and height index were 42.0 to 45.0 and 36.0 to 39.0, respectively. The width index did not differ with sex, but males had more decentralized faces, and females had more centralized faces, vertically. The incidence rate of decentralized faces among the men was 30.3%, and that of centralized faces among the women was 25.2%.The mean ranges in width and height indexes have been determined in a Korean population. Faces with width and height index scores under and over the median ranges are determined to be "centralized" and "decentralized," respectively.

Thrust-wrench fault interference in a brittle medium: new insights from analogue modelling experiments

NASA Astrophysics Data System (ADS)

Rosas, Filipe; Duarte, Joao; Schellart, Wouter; Tomas, Ricardo; Grigorova, Vili; Terrinha, Pedro

2015-04-01

We present analogue modelling experimental results concerning thrust-wrench fault interference in a brittle medium, to try to evaluate the influence exerted by different prescribed interference angles in the formation of morpho-structural interference fault patterns. All the experiments were conceived to simulate simultaneous reactivation of confining strike-slip and thrust faults defining a (corner) zone of interference, contrasting with previously reported discrete (time and space) superposition of alternating thrust and strike-slip events. Different interference angles of 60°, 90° and 120° were experimentally investigated by comparing the specific structural configurations obtained in each case. Results show that a deltoid-shaped morpho-structural pattern is consistently formed in the fault interference (corner) zone, exhibiting a specific geometry that is fundamentally determined by the different prescribed fault interference angle. Such angle determines the orientation of the displacement vector shear component along the main frontal thrust direction, determining different fault confinement conditions in each case, and imposing a complying geometry and kinematics of the interference deltoid structure. Model comparison with natural examples worldwide shows good geometric and kinematic similarity, pointing to the existence of matching underlying dynamic process. Acknowledgments This work was sponsored by the Fundação para a Ciência e a Tecnologia (FCT) through project MODELINK EXPL/GEO-GEO/0714/2013.

Structural interactions in ionic liquids linked to higher-order Poisson-Boltzmann equations

NASA Astrophysics Data System (ADS)

Blossey, R.; Maggs, A. C.; Podgornik, R.

2017-06-01

We present a derivation of generalized Poisson-Boltzmann equations starting from classical theories of binary fluid mixtures, employing an approach based on the Legendre transform as recently applied to the case of local descriptions of the fluid free energy. Under specific symmetry assumptions, and in the linearized regime, the Poisson-Boltzmann equation reduces to a phenomenological equation introduced by Bazant et al. [Phys. Rev. Lett. 106, 046102 (2011)], 10.1103/PhysRevLett.106.046102, whereby the structuring near the surface is determined by bulk coefficients.

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.

Determination of Shear Wave Velocity Structure in the Rio Grande Rift Through Receiver Function and Surface Wave Analysis. Appendix B

DTIC Science & Technology

1991-08-01

source and receiver responses for constant ray parameter, Bull. Seism. Soc. Am. 67, 1029-1050, 1977. Langston, C. A., Structure under Mount Rainier ...the 106 petrologic processes taking place within the rift. APPENDIX LIST OF COMPUTER PROGRAMS USED IN THESIS. 107 I 108 PROGRAM: RAY3D AUTHOR: Dr. T.J...Lab. Rep., LA-8676-T, 218 pp., 1981. Baldridge, W. S., Petrology an,3 petrogenesis of Plio- Pleistocene basaltic rocks from the central Rio Grand

Intensive MHD-structures penetration in the middle atmosphere initiated in the ionospheric cusp under quiet geomagnetic conditions

NASA Technical Reports Server (NTRS)

Mateev, L. N.; Nenovski, P. I.; Vellinov, P. I.

1989-01-01

In connection with the recently detected quasiperiodical magnetic disturbances in the ionospheric cusp, the penetration of compressional surface magnetohydrodynamic (MHD) waves through the middle atmosphere is modelled numerically. For the COSPAR International Reference Atmosphere (CIRA) 72 model the respective energy density flux of the disturbances in the middle atmosphere is determined. On the basis of the developed model certain conclusions are reached about the height distribution of the structures (energy losses, currents, etc.) initiated by intensive magnetic cusp disturbances.

A comparison of reliability and conventional estimation of safe fatigue life and safe inspection intervals

NASA Technical Reports Server (NTRS)

Hooke, F. H.

1972-01-01

Both the conventional and reliability analyses for determining safe fatigue life are predicted on a population having a specified (usually log normal) distribution of life to collapse under a fatigue test load. Under a random service load spectrum, random occurrences of load larger than the fatigue test load may confront and cause collapse of structures which are weakened, though not yet to the fatigue test load. These collapses are included in reliability but excluded in conventional analysis. The theory of risk determination by each method is given, and several reasonably typical examples have been worked out, in which it transpires that if one excludes collapse through exceedance of the uncracked strength, the reliability and conventional analyses gave virtually identical probabilities of failure or survival.

SU-F-T-187: Quantifying Normal Tissue Sparing with 4D Robust Optimization of Intensity Modulated Proton Therapy

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

Newpower, M; Ge, S; Mohan, R

Purpose: To report an approach to quantify the normal tissue sparing for 4D robustly-optimized versus PTV-optimized IMPT plans. Methods: We generated two sets of 90 DVHs from a patient’s 10-phase 4D CT set; one by conventional PTV-based optimization done in the Eclipse treatment planning system, and the other by an in-house robust optimization algorithm. The 90 DVHs were created for the following scenarios in each of the ten phases of the 4DCT: ± 5mm shift along x, y, z; ± 3.5% range uncertainty and a nominal scenario. A Matlab function written by Gay and Niemierko was modified to calculate EUDmore » for each DVH for the following structures: esophagus, heart, ipsilateral lung and spinal cord. An F-test determined whether or not the variances of each structure’s DVHs were statistically different. Then a t-test determined if the average EUDs for each optimization algorithm were statistically significantly different. Results: T-test results showed each structure had a statistically significant difference in average EUD when comparing robust optimization versus PTV-based optimization. Under robust optimization all structures except the spinal cord received lower EUDs than PTV-based optimization. Using robust optimization the average EUDs decreased 1.45% for the esophagus, 1.54% for the heart and 5.45% for the ipsilateral lung. The average EUD to the spinal cord increased 24.86% but was still well below tolerance. Conclusion: This work has helped quantify a qualitative relationship noted earlier in our work: that robust optimization leads to plans with greater normal tissue sparing compared to PTV-based optimization. Except in the case of the spinal cord all structures received a lower EUD under robust optimization and these results are statistically significant. While the average EUD to the spinal cord increased to 25.06 Gy under robust optimization it is still well under the TD50 value of 66.5 Gy from Emami et al. Supported in part by the NCI U19 CA021239.« less

Crystallography Without Crystals: Determining the Structure of Individual Biological Molecules and Nanoparticles

ScienceCinema

Ourmazd, Abbas [University of Wisconsin, Milwaukee, Wisconsin, USA

2017-12-09

Ever shattered a valuable vase into 10 to the 6th power pieces and tried to reassemble it under a light providing a mean photon count of 10 minus 2 per detector pixel with shot noise? If you can do that, you can do single-molecule crystallography. This talk will outline how this can be done in principle. In more technical terms, the talk will describe how the combination of scattering physics and Bayesian algorithms can be used to reconstruct the 3-D diffracted intensity distribution from a collection of individual 2-D diffiraction patterns down to a mean photon count of 10 minus 2 per pixel, the signal level anticipated from the Linac Coherent Light Source, and hence determine the structure of individual macromolecules and nanoparticles.

Neutron and X-ray single-crystal diffraction from protein microcrystals via magnetically oriented microcrystal arrays in gels.

PubMed

Tsukui, Shu; Kimura, Fumiko; Kusaka, Katsuhiro; Baba, Seiki; Mizuno, Nobuhiro; Kimura, Tsunehisa

2016-07-01

Protein microcrystals magnetically aligned in D2O hydrogels were subjected to neutron diffraction measurements, and reflections were observed for the first time to a resolution of 3.4 Å from lysozyme microcrystals (∼10 × 10 × 50 µm). This result demonstrated the possibility that magnetically oriented microcrystals consolidated in D2O gels may provide a promising means to obtain single-crystal neutron diffraction from proteins that do not crystallize at the sizes required for neutron diffraction structure determination. In addition, lysozyme microcrystals aligned in H2O hydrogels allowed structure determination at a resolution of 1.76 Å at room temperature by X-ray diffraction. The use of gels has advantages since the microcrystals are measured under hydrated conditions.

Structural modeling of aircraft tires

NASA Technical Reports Server (NTRS)

Clark, S. K.; Dodge, R. N.; Lackey, J. I.; Nybakken, G. H.

1973-01-01

A theoretical and experimental investigation of the feasibility of determining the mechanical properties of aircraft tires from small-scale model tires was accomplished. The theoretical results indicate that the macroscopic static and dynamic mechanical properties of aircraft tires can be accurately determined from the scale model tires although the microscopic and thermal properties of aircraft tires can not. The experimental investigation was conducted on a scale model of a 40 x 12, 14 ply rated, type 7 aircraft tire with a scaling factor of 8.65. The experimental results indicate that the scale model tire exhibited the same static mechanical properties as the prototype tire when compared on a dimensionless basis. The structural modeling concept discussed in this report is believed to be exact for mechanical properties of aircraft tires under static, rolling, and transient conditions.

Melting of iron determined by X-ray absorption spectroscopy to 100 GPa

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

Aquilanti, Giuliana; Trapananti, Angela; Karandikar, Amol

2015-09-14

There is a long-standing controversy over the melting curve of Fe at high pressure as determined from static laser heated diamond anvil cell and dynamic compression studies. X-ray absorption spectroscopy measurements are used here as a criterion to detect melting under pressure. Confronted with a diversity of obtained melting curves, this technique, used at such pressure and temperature conditions, is eligible to be at the forefront to probe Earth's deep interior. Furthermore, the experiment reported here holds promise for addressing important issues related to the structure and phase diagram of compressed melts, such as the existence of structural complexity (polyamorphism)more » in the liquid phase or the extent of icosahedral ordering whose investigation has been limited until now to ambient conditions.« less

Backbone hydration determines the folding signature of amino acid residues.

PubMed

Bignucolo, Olivier; Leung, Hoi Tik Alvin; Grzesiek, Stephan; Bernèche, Simon

2015-04-08

The relation between the sequence of a protein and its three-dimensional structure remains largely unknown. A lasting dream is to elucidate the side-chain-dependent driving forces that govern the folding process. Different structural data suggest that aromatic amino acids play a particular role in the stabilization of protein structures. To better understand the underlying mechanism, we studied peptides of the sequence EGAAXAASS (X = Gly, Ile, Tyr, Trp) through comparison of molecular dynamics (MD) trajectories and NMR residual dipolar coupling (RDC) measurements. The RDC data for aromatic substitutions provide evidence for a kink in the peptide backbone. Analysis of the MD simulations shows that the formation of internal hydrogen bonds underlying a helical turn is key to reproduce the experimental RDC values. The simulations further reveal that the driving force leading to such helical-turn conformations arises from the lack of hydration of the peptide chain on either side of the bulky aromatic side chain, which can potentially act as a nucleation point initiating the folding process.

Isochoric structural recovery in molecular glasses and its analog in colloidal glasses

NASA Astrophysics Data System (ADS)

Banik, Sourya; McKenna, Gregory B.

2018-06-01

Concentrated colloidal dispersions have been regarded as models for molecular glasses. One of the many ways to compare the behavior in these two different systems is by comparing the structural recovery or the physical aging behavior. However, recent investigations from our group to examine structural recovery in thermosensitive colloidal dispersions have shown contrasting results between the colloidal and the molecular glasses. The differences in the behaviors of the two systems have led us to pose this question: Is structural recovery behavior in colloidal glasses truly distinct from that of molecular glasses or is the conventional experimental condition (isobaric temperature-jumps) in determining the structural recovery in molecular glasses different from the experimental condition in the colloidal experiments (concentration- or volume fraction-jumps); i.e., are colloidal glasses inherently different from molecular glasses or not? To address the question, we resort to model calculations of structural recovery in a molecular glass under constant volume (isochoric) conditions following temperature only- and simultaneous volume- and temperature-jumps, which are closer to the volume fraction-jump conditions used in the thermosensitive-colloidal experiments. The current model predictions are then compared with the signatures of structural recovery under the conventional isobaric state in a molecular glass and with structural recovery behavior in colloidal glasses following volume fraction-jumps. We show that the results obtained from the experiments conducted by our group were contrasting to classical molecular glass behavior because the basis of our comparisons were incorrect (the histories were not analogous). The present calculations (with analogous histories) are qualitatively closer to the colloidal behavior. The signatures of "intrinsic isotherms" and "asymmetry of approach" in the current isochoric model predictions are quite different from those in the classical isobaric conditions while the "memory" signatures remain essentially the same. While there are qualitative similarities between the current isochoric model predictions and results from colloidal glasses, it appears from the calculations that the origins of these are different. The isochoric histories in the molecular glasses have compensating effects of pressure and departure from equilibrium which determines the structure dependence on mobility of the molecules. On the other hand, in the colloids it simply appears that the volume fraction-jump conditions simply do not exhibit such structure mobility dependence. The determining interplay of thermodynamic phase variables in colloidal and molecular systems might be very different or at least their correlations are yet to be ascertained. This topic requires further investigation to bring the similarities and differences between molecular and colloidal glass formers into fuller clarity.

Lightweight structure design for supporting plate of primary mirror

NASA Astrophysics Data System (ADS)

Wang, Xiao; Wang, Wei; Liu, Bei; Qu, Yan Jun; Li, Xu Peng

2017-10-01

A topological optimization design for the lightweight technology of supporting plate of the primary mirror is presented in this paper. The supporting plate of the primary mirror is topologically optimized under the condition of determined shape, loads and environment. And the optimal structure is obtained. The diameter of the primary mirror in this paper is 450mm, and the material is SiC1 . It is better to select SiC/Al as the supporting material. Six points of axial relative displacement can be used as constraints in optimization2 . Establishing the supporting plate model and setting up the model parameters. After analyzing the force of the main mirror on the supporting plate, the model is applied with force and constraints. Modal analysis and static analysis of supporting plates are calculated. The continuum structure topological optimization mathematical model is created with the variable-density method. The maximum deformation of the surface of supporting plate under the gravity of the mirror and the first model frequency are assigned to response variable, and the entire volume of supporting structure is converted to object function. The structures before and after optimization are analyzed using the finite element method. Results show that the optimized fundamental frequency increases 29.85Hz and has a less displacement compared with the traditional structure.

Mn{sub 0.95}I{sub 0.02}[PO{sub 3}(OH)] · 2H{sub 2}O phosphate–iodate, an inorganic analogue of phosphonates

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

Belokoneva, E. L., E-mail: elbel@geol.msu.ru; Dimitrova, O. V.; Volkov, A. S.

2015-09-15

The new Mn{sub 0.95}I{sub 0.02}[PO{sub 3}(OH)] · 2H{sub 2}O phosphate–iodate (space group Pnam = Pnma, D{sub 2h}{sup 16}) is obtained under hydrothermal conditions. The crystal structure is determined without preliminary knowledge of the chemical formula. The structure consists of layers of MnO{sub 6} octahedra connected with PO{sub 4} tetrahedra. Water molecules are located between the layers. [IO3]{sup –} groups having a typical umbrella-like coordination are statistically implanted in layers of MnO{sub 6} octahedra at a distance of 1.2 Å from Mn atoms. Their content in the crystal is minor. The structures of the phosphate–iodate coincides with the structures of phosphonatesmore » with consideration for the replacement of one (OH) vertex of the PO{sub 4} tetrahedron by the organic methyl radical CH{sub 3}. In the structures of phosphonates and earlier studied phosphates, identical layers are distinguished and the cause of the existence of two MDO varieties is established based on the analysis within the OD theory. Possible hybrid structures derived from the prototypes under consideration are predicted.« less

Nanocharacterization of the adhesion effect and bending stiffness in optical MEMS

NASA Astrophysics Data System (ADS)

Pustan, Marius; Birleanu, Corina; Dudescu, Cristian

2017-11-01

The scope of this paper is the reliability design and testing of flexible MEMS components as clamp-clamp beams for the out-of-plane displacement. The field of implementation of such structures is in optical relevant applications such as the optical microsensors or optical microswitches. Moreover these structures can be successfully implemented in RF switches or in the other MEMS applications. The research studies presented in this paper consider the analytical and numerical analysis follow by the experimental validation. The mechanical and tribological characteristics such as the sample static response under an applied force and the adhesion effect between the flexible structure and substrate are investigated. The samples under test are fabricated from a reflective material - gold. Experimental investigations are performed by atomic force microscopy in order to determine the response of the gold microbridges under an applied force. Moreover, to identify the proper geometry that is less sensitive to a thermal gradient, different geometrical configurations of microbridges are tested under different temperatures. An etalon structure is considered as a reference beam and it is compared with the other samples fabricated in the same geometrical dimensions but with some additional rectangular holes performed on the flexible plate. The scope of holes is to reduce the temperature influence on the mechanical behaviour of clamp-clamp beam from application where a thermal gradient occurs. During numerical analysis and experimental investigations, the temperature of samples is increased from 20 °C to 100 °C and the sample response is monitored. A comparison between numerical and experimental results is provided at the end of paper. The research results are useful for designers to predict the behaviour of material and structure from optical or thermal applications in order to improve the reliability and the MEMS lifetime.

The change of amyloplasts structure and composition of storage starch in potato minitubers during imitated microgravity

NASA Astrophysics Data System (ADS)

Nedukha, O. M.; Kordyum, E. L.; Martyn, G. M.; Schnyukova, E. I.

Potato was designated for food production in the controlled ecological life-support system CELSS because its tubers as it is known contain starch and significant protein content and are edible food after the long-term storage We used the cultivation of potato miniplants under influence of long-term horizontal clinorotation 2 rev min which imitated microgravity as a model for the technology of potato food production in the CELSS The aim of our work was to determine content and composition storage starch as well as amyloplast ultrastructure of storage parenchyma cells in potato minitubers formed under long-term to 6 weeks slow horizontal clinorotation 2 rpm Minitubers developed from axillary buds of potato miniplants growing in the aseptic stationary conditions and under clinorotation Methods of scanning and transmission electron microscopy were used for the study of surface and ultrastructure of amyloplasts the biochemical method by Hovenkamp-Hermelink et al 1988 - for study of starch composition Some differences were observed in amyloplast structure under clinorotation namely increased volume of starch grains in plastid decreased stroma volume changed structure of envelope membranes in comparison with the stationary control Besides an appearance of fraction of gigantic amyloplasts in central layers of parenchyma was observed under clinorotation after 4 weeks of growth The total starch content increased and reached to 219 5 - 4 1 mg g FW at 6 weeks of clinorotation it was 167 5 - 5 6 mg g FW in the control minitubers A ratio of

Demonstration of the Application of Composite Load Spectra (CLS) and Probabilistic Structural Analysis (PSAM) Codes to SSME Heat Exchanger Turnaround Vane

NASA Technical Reports Server (NTRS)

Rajagopal, Kadambi R.; DebChaudhury, Amitabha; Orient, George

2000-01-01

This report describes a probabilistic structural analysis performed to determine the probabilistic structural response under fluctuating random pressure loads for the Space Shuttle Main Engine (SSME) turnaround vane. It uses a newly developed frequency and distance dependent correlation model that has features to model the decay phenomena along the flow and across the flow with the capability to introduce a phase delay. The analytical results are compared using two computer codes SAFER (Spectral Analysis of Finite Element Responses) and NESSUS (Numerical Evaluation of Stochastic Structures Under Stress) and with experimentally observed strain gage data. The computer code NESSUS with an interface to a sub set of Composite Load Spectra (CLS) code is used for the probabilistic analysis. A Fatigue code was used to calculate fatigue damage due to the random pressure excitation. The random variables modeled include engine system primitive variables that influence the operating conditions, convection velocity coefficient, stress concentration factor, structural damping, and thickness of the inner and outer vanes. The need for an appropriate correlation model in addition to magnitude of the PSD is emphasized. The study demonstrates that correlation characteristics even under random pressure loads are capable of causing resonance like effects for some modes. The study identifies the important variables that contribute to structural alternate stress response and drive the fatigue damage for the new design. Since the alternate stress for the new redesign is less than the endurance limit for the material, the damage due high cycle fatigue is negligible.

A model for a drug distribution system in remote Australia as a social determinant of health using event structure analysis.

PubMed

Rovers, John P; Mages, Michelle D

2017-09-25

The social determinants of health include the health systems under which people live and utilize health services. One social determinant, for which pharmacists are responsible, is designing drug distribution systems that ensure patients have safe and convenient access to medications. This is critical for settings with poor access to health care. Rural and remote Australia is one example of a setting where the pharmacy profession, schools of pharmacy, and regulatory agencies require pharmacists to assure medication access. Studies of drug distribution systems in such settings are uncommon. This study describes a model for a drug distribution system in an Aboriginal Health Service in remote Australia. The results may be useful for policy setting, pharmacy system design, health professions education, benchmarking, or quality assurance efforts for health system managers in similarly remote locations. The results also suggest that pharmacists can promote access to medications as a social determinant of health. The primary objective of this study was to propose a model for a drug procurement, storage, and distribution system in a remote region of Australia. The secondary objective was to learn the opinions and experiences of healthcare workers under the model. Qualitative research methods were used. Semi-structured interviews were performed with a convenience sample of 11 individuals employed by an Aboriginal health service. Transcripts were analyzed using Event Structure Analysis (ESA) to develop the model. Transcripts were also analyzed to determine the opinions and experiences of health care workers. The model was comprised of 24 unique steps with seven distinct components: choosing a supplier; creating a list of preferred medications; budgeting and ordering; supply and shipping; receipt and storage in the clinic; prescribing process; dispensing and patient counseling. Interviewees described opportunities for quality improvement in choosing suppliers, legal issues and staffing, cold chain integrity, medication shortages and wastage, and adherence to policies. The model illustrates how pharmacists address medication access as a social determinant of health, and may be helpful for policy setting, system design, benchmarking, and quality assurance by health system designers. ESA is an effective and novel method of developing such models.

Correlation strength, Lifshitz transition, and the emergence of a two-dimensional to three-dimensional crossover in FeSe under pressure

NASA Astrophysics Data System (ADS)

Skornyakov, S. L.; Anisimov, V. I.; Vollhardt, D.; Leonov, I.

2018-03-01

We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical mean-field theory method (DFT+DMFT). In particular, we perform a structural optimization and compute the evolution of the lattice parameters (volume, c /a ratio, and the internal z position of Se) and the electronic structure of the tetragonal (space group P 4 /n m m ) unit cell of paramagnetic FeSe. Our results for the lattice parameters obtained by structural optimization using DFT+DMFT are in good quantitative agreement with experiment, implying a crucial importance of electron correlations in determining the correct lattice properties of FeSe. Most importantly, upon compression to 10 GPa our results reveal a topological change in the Fermi surface (Lifshitz transition) which is accompanied by a two- to three-dimensional crossover and a small reduction of the quasiparticle mass renormalization compared to ambient pressure. The behavior of the momentum-resolved magnetic susceptibility χ (q ) shows no topological changes of magnetic correlations under pressure but demonstrates a reduction of the degree of the in-plane (π ,π ) stripe-type nesting. Our results for the electronic structure and lattice parameters of FeSe are in good qualitative agreement with recent experiments on its isoelectronic counterpart FeSe1 -xSx .

Dispersed metal cluster catalysts by design. Synthesis, characterization, structure, and performance

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

Arslan, Ilke; Dixon, David A.; Gates, Bruce C.

2015-09-30

To understand the class of metal cluster catalysts better and to lay a foundation for the prediction of properties leading to improved catalysts, we have synthesized metal catalysts with well-defined structures and varied the cluster structures and compositions systematically—including the ligands bonded to the metals. These ligands include supports and bulky organics that are being tuned to control both the electron transfer to or from the metal and the accessibility of reactants to influence catalytic properties. We have developed novel syntheses to prepare these well-defined catalysts with atomic-scale control the environment by choice and placement of ligands and applied state-of-themore » art spectroscopic, microscopic, and computational methods to determine their structures, reactivities, and catalytic properties. The ligands range from nearly flat MgO surfaces to enveloping zeolites to bulky calixarenes to provide controlled coverages of the metal clusters, while also enforcing unprecedented degrees of coordinative unsaturation at the metal site—thereby facilitating bonding and catalysis events at exposed metal atoms. With this wide range of ligand properties and our arsenal of characterization tools, we worked to achieve a deep, fundamental understanding of how to synthesize robust supported and ligand-modified metal clusters with controlled catalytic properties, thereby bridging the gap between active site structure and function in unsupported and supported metal catalysts. We used methods of organometallic and inorganic chemistry combined with surface chemistry for the precise synthesis of metal clusters and nanoparticles, characterizing them at various stages of preparation and under various conditions (including catalytic reaction conditions) and determining their structures and reactivities and how their catalytic properties depend on their compositions and structures. Key characterization methods included IR, NMR, and EXAFS spectroscopies to identify ligands on the metals and their reactions; EXAFS spectroscopy and high-resolution STEM to determine cluster framework structures and changes resulting from reactant treatment and locations of metal atoms on support surfaces; X-ray diffraction crystallography to determine full structures of cluster-ligand combinations in the absence of a support, and TEM with tomographic methods to observe individual metal atoms and determine three-dimensional structures of catalysts. Electronic structure calculations were used to verify and interpret spectra and extend the understanding of reactivity beyond what is measurable experimentally.« less

The structural basis of the dominant negative phenotype of the Gαi1β1γ2 G203A/A326S heterotrimer

PubMed Central

Liu, Ping; Jia, Ming-zhu; Zhou, X Edward; De Waal, Parker W; Dickson, Bradley M; Liu, Bo; Hou, Li; Yin, Yan-ting; Kang, Yan-yong; Shi, Yi; Melcher, Karsten; Xu, H Eric; Jiang, Yi

2016-01-01

Aim: Dominant negative mutant G proteins have provided critical insight into the mechanisms of G protein-coupled receptor (GPCR) signaling, but the mechanisms underlying the dominant negative characteristics are not completely understood. The aim of this study was to determine the structure of the dominant negative Gαi1β1γ2 G203A/A326S complex (Gi-DN) and to reveal the structural basis of the mutation-induced phenotype of Gαi1β1γ2. Methods: The three subunits of the Gi-DN complex were co-expressed with a baculovirus expression system. The Gi-DN heterotrimer was purified, and the structure of its complex with GDP was determined through X-ray crystallography. Results: The Gi-DN heterotrimer structure revealed a dual mechanism underlying the dominant negative characteristics. The mutations weakened the hydrogen bonding network between GDP/GTP and the binding pocket residues, and increased the interactions in the Gα-Gβγ interface. Concomitantly, the Gi-DN heterotrimer adopted a conformation, in which the C-terminus of Gαi and the N-termini of both the Gβ and Gγ subunits were more similar to the GPCR-bound state compared with the wild type complex. From these structural observations, two additional mutations (T48F and D272F) were designed that completely abolish the GDP binding of the Gi-DN heterotrimer. Conclusion: Overall, the results suggest that the mutations impede guanine nucleotide binding and Gα-Gβγ protein dissociation and favor the formation of the G protein/GPCR complex, thus blocking signal propagation. In addition, the structure provides a rationale for the design of other mutations that cause dominant negative effects in the G protein, as exemplified by the T48F and D272F mutations. PMID:27498775

Concentration-Driven Assembly and Sol–Gel Transition of π-Conjugated Oligopeptides

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

Zhou, Yuecheng; Li, Bo; Li, Songsong

Advances in supramolecular assembly have enabled the design and synthesis of functional materials with well-defined structures across multiple length scales. Biopolymer-synthetic hybrid materials can assemble into supramolecular structures with a broad range of structural and functional diversity through precisely controlled noncovalent interactions between subunits. Despite recent progress, there is a need to understand the mechanisms underlying the assembly of biohybrid/synthetic molecular building blocks, which ultimately control the emergent properties of hierarchical assemblies. Here in this work, we study the concentration-driven self-assembly and gelation of π-conjugated synthetic oligopeptides containing different π-conjugated cores (quaterthiophene and perylene diimide) using a combination of particlemore » tracking microrheology, confocal fluorescence microscopy, optical spectroscopy, and electron microscopy. Our results show that π-conjugated oligopeptides self-assemble into β-sheet-rich fiber-like structures at neutral pH, even in the absence of electrostatic screening of charged residues. A critical fiber formation concentration c fiber and a critical gel concentration c gel are determined for fiber-forming π-conjugated oligopeptides, and the linear viscoelastic moduli (storage modulus G' and loss modulus G") are determined across a wide range of peptide concentrations. These results suggest that the underlying chemical structure of the synthetic π-conjugated cores greatly influences the self-assembly process, such that oligopeptides appended to π-conjugated cores with greater torsional flexibility tend to form more robust fibers upon increasing peptide concentration compared to oligopeptides with sterically constrained cores. Overall, our work focuses on the molecular assembly of π-conjugated oligopeptides driven by concentration, which is controlled by a combination of enthalpic and entropic interactions between oligopeptide subunits.« less

Concentration-Driven Assembly and Sol–Gel Transition of π-Conjugated Oligopeptides

DOE PAGES

Zhou, Yuecheng; Li, Bo; Li, Songsong; ...

2017-08-17

Advances in supramolecular assembly have enabled the design and synthesis of functional materials with well-defined structures across multiple length scales. Biopolymer-synthetic hybrid materials can assemble into supramolecular structures with a broad range of structural and functional diversity through precisely controlled noncovalent interactions between subunits. Despite recent progress, there is a need to understand the mechanisms underlying the assembly of biohybrid/synthetic molecular building blocks, which ultimately control the emergent properties of hierarchical assemblies. Here in this work, we study the concentration-driven self-assembly and gelation of π-conjugated synthetic oligopeptides containing different π-conjugated cores (quaterthiophene and perylene diimide) using a combination of particlemore » tracking microrheology, confocal fluorescence microscopy, optical spectroscopy, and electron microscopy. Our results show that π-conjugated oligopeptides self-assemble into β-sheet-rich fiber-like structures at neutral pH, even in the absence of electrostatic screening of charged residues. A critical fiber formation concentration c fiber and a critical gel concentration c gel are determined for fiber-forming π-conjugated oligopeptides, and the linear viscoelastic moduli (storage modulus G' and loss modulus G") are determined across a wide range of peptide concentrations. These results suggest that the underlying chemical structure of the synthetic π-conjugated cores greatly influences the self-assembly process, such that oligopeptides appended to π-conjugated cores with greater torsional flexibility tend to form more robust fibers upon increasing peptide concentration compared to oligopeptides with sterically constrained cores. Overall, our work focuses on the molecular assembly of π-conjugated oligopeptides driven by concentration, which is controlled by a combination of enthalpic and entropic interactions between oligopeptide subunits.« less

Metastability of the atomic structures of size-selected gold nanoparticles

NASA Astrophysics Data System (ADS)

Wells, Dawn M.; Rossi, Giulia; Ferrando, Riccardo; Palmer, Richard E.

2015-04-01

All nanostructures are metastable - but some are more metastable than others. Here we employ aberration-corrected electron microscopy and atomistic computer simulations to demonstrate the hierarchy of metastability in deposited, size-selected gold nanoparticles (clusters), an archetypal class of nanomaterials well known for the catalytic activity which only appears on the nanometer-scale. We show that the atomic structures presented by ``magic number'' Au561, Au742 and Au923 clusters are ``locked''. They are in fact determined by the solidification which occurs from the liquid state early in their growth (by assembly from atoms in the gas phase) followed by template growth. It is quite likely that transitions from a locked, metastable configuration to a more stable (but still metastable) structure, as observed here under the electron beam, will occur during catalytic reactions, for example.All nanostructures are metastable - but some are more metastable than others. Here we employ aberration-corrected electron microscopy and atomistic computer simulations to demonstrate the hierarchy of metastability in deposited, size-selected gold nanoparticles (clusters), an archetypal class of nanomaterials well known for the catalytic activity which only appears on the nanometer-scale. We show that the atomic structures presented by ``magic number'' Au561, Au742 and Au923 clusters are ``locked''. They are in fact determined by the solidification which occurs from the liquid state early in their growth (by assembly from atoms in the gas phase) followed by template growth. It is quite likely that transitions from a locked, metastable configuration to a more stable (but still metastable) structure, as observed here under the electron beam, will occur during catalytic reactions, for example. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr05811a

New Trends on Green Buildings: Investigation of the Feasibility of Using Plastic Members in RC Buildings with SWs

NASA Astrophysics Data System (ADS)

Arslan, M. H.; Arslan, H. D.

2017-08-01

Shear walled (SW) reinforced concrete (RC) buildings are considered to be a type of high seismic safety building. Although this structural system has an important seismic advantage, it also has some disadvantages, especially in acoustic and thermal comfort. In this study, experimental studies have been conducted on RC members produced with plastic material having circular sections to determine structural performance. RC members have been produced with and without 6 cm diameter balls to analyze the structural behaviour under loading and to investigate the thermal performance and sound absorption behaviour of the members. In the study, structural parameters have been determined for RC members such as slabs and SWs produced with and without balls to discover the feasibility of the research and discuss the findings comparatively. The results obtained from the experimental studies show that PB used in RC with suitable positions do not significantly decrease strength but improve the thermal and acoustic features. It has been also seen that using plastic balls reduce the total concrete materials.

Time Determines the Neural Circuit Underlying Associative Fear Learning

PubMed Central

Guimarãis, Marta; Gregório, Ana; Cruz, Andreia; Guyon, Nicolas; Moita, Marta A.

2011-01-01

Ultimately associative learning is a function of the temporal features and relationships between experienced stimuli. Nevertheless how time affects the neural circuit underlying this form of learning remains largely unknown. To address this issue, we used single-trial auditory trace fear conditioning and varied the length of the interval between tone and foot-shock. Through temporary inactivation of the amygdala, medial prefrontal-cortex (mPFC), and dorsal-hippocampus in rats, we tested the hypothesis that different temporal intervals between the tone and the shock influence the neuronal structures necessary for learning. With this study we provide the first experimental evidence showing that temporarily inactivating the amygdala before training impairs auditory fear learning when there is a temporal gap between the tone and the shock. Moreover, imposing a short interval (5 s) between the two stimuli also relies on the mPFC, while learning the association across a longer interval (40 s) becomes additionally dependent on a third structure, the dorsal-hippocampus. Thus, our results suggest that increasing the interval length between tone and shock leads to the involvement of an increasing number of brain areas in order for the association between the two stimuli to be acquired normally. These findings demonstrate that the temporal relationship between events is a key factor in determining the neuronal mechanisms underlying associative fear learning. PMID:22207842

Structuring Light to Manipulate Multipolar Resonances for Metamaterial Applications

NASA Astrophysics Data System (ADS)

Das, Tanya

Multipolar electromagnetic phenomena in sub-wavelength resonators are at the heart of metamaterial science and technology. Typically, researchers engineer multipolar light-matter interactions by modifying the size, shape, and composition of the resonators. Here, we instead engineer multipolar interactions by modifying properties of the incident radiation. In this dissertation, we propose a new framework for determining the scattering response of resonators based on properties of the local excitation field. First, we derive an analytical theory to determine the scattering response of spherical nanoparticles under any type of illumination. Using this theory, we demonstrate the ability to drastically manipulate the scattering properties of a spherical nanoparticle by varying the illumination and demonstrate excitation of a longitudinal quadrupole mode that cannot be accessed with conventional illumination. Next, we investigate the response of dielectric dimer structures illuminated by cylindrical vector beams. Using finite-difference time-domain simulations, we demonstrate significant modification of the scattering spectra of dimer antennas and reveal how the illumination condition gives rise to these spectra through manipulation of electric and magnetic mode hybridization. Finally, we present a simple and efficient numerical simulation based on local field principles for extracting the multipolar response of any resonator under illumination by structured light. This dissertation enhances the understanding of fundamental light-matter interactions in metamaterials and lays the foundation for researchers to identify, quantify, and manipulate multipolar light-matter interactions through optical beam engineering.

Dissolution of Biogenic and Synthetic UO2 under Varied Reducing Conditions

PubMed Central

ULRICH, KAI – UWE; SINGH, ABHAS; SCHOFIELD, ELEANOR J.; BARGAR, JOHN R.; VEERAMANI, HARISH; SHARP, JONATHAN O.; LATMANI, RIZLAN BERNIER -; GIAMMAR, DANIEL E.

2008-01-01

The chemical stability of biogenic UO2, a nanoparticulate product of environmental bioremediation, may be impacted by the particles’ surface free energy, structural defects, and compositional variability in analogy to abiotic UO2+x (0 ≤ x ≤ 0.25). This study quantifies and compares intrinsic solubility and dissolution rate constants of biogenic nano-UO2 and synthetic bulk UO2.00, taking molecular-scale structure into account. Rates were determined under anoxic conditions as a function of pH and dissolved inorganic carbon in continuous-flow experiments. The dissolution rates of biogenic and synthetic UO2 solids were lowest at near neutral pH and increased with decreasing pH. Similar surface area-normalized rates of biogenic and synthetic UO2 suggest comparable reactive surface site densities. This finding is consistent with the identified structural homology of biogenic UO2 and stoichiometric UO2.00. Compared to carbonate-free anoxic conditions, dissolved inorganic carbon accelerated the dissolution rate of biogenic UO2 by 3 orders of magnitude. This phenomenon suggests continuous surface oxidation of U(IV) to U(VI), with detachment of U(VI) as the rate-determining step in dissolution. Although reducing conditions were maintained throughout the experiments, the UO2 surface can be oxidized by water and radiogenic oxidants. Even in anoxic aquifers, UO2 dissolution may be controlled by surface U(VI) rather than U(IV) phases. PMID:18754482

Molecular structures of citrus flavonoids determine their effects on lipid metabolism in HepG2 cells by primarily suppressing apoB secretion.

PubMed

Lin, Yuguang; Vermeer, Mario A; Bos, Wil; van Buren, Leo; Schuurbiers, Eric; Miret-Catalan, Silvia; Trautwein, Elke A

2011-05-11

This study investigated the underlying mechanisms of action for blood lipid lowering effects of citrus flavonoids and their methoxylated analogues (n = 19; dose range: 0-100 μM) in HepG2 cells. Cholesterol (CH) and triglyceride (TG) syntheses were assessed by measuring the incorporation of (14)C-acetate and (14)C-glycerol, respectively, whereas apoB secretion was determined by ELISA. Results show that two polymethoxylated citrus flavonoids (PMFs), tangeretin and nobiletin, potently inhibited apoB secretion (IC(50) = 13 and 29 μM, respectively) and modestly inhibited CH synthesis (IC(50) = 49 and 68 μM) and TG synthesis (IC(50) = 14 and 73 μM), without effecting LDL-receptor activity. Other PMFs (e.g., sinensetin) and non-PMFs (e.g., hesperetin and naringenin) had only weak effects on CH and TG syntheses and apoB secretion (IC(50) > 100 μM). The structure-activity analysis indicated that a fully methoxylated A-ring of the flavonoid structure was associated with a potent inhibitory activity on hepatic apoB secretion. In conclusion, this study using HepG2 cells indicates that citrus flavonoids with a fully methoxylated A-ring may lower blood CH and TG concentrations primarily by suppressing hepatic apoB secretion as a main underlying mode of action.

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.

Crystal structures of ricin toxin's enzymatic subunit (RTA) in complex with neutralizing and non-neutralizing single-chain antibodies.

PubMed

Rudolph, Michael J; Vance, David J; Cheung, Jonah; Franklin, Matthew C; Burshteyn, Fiana; Cassidy, Michael S; Gary, Ebony N; Herrera, Cristina; Shoemaker, Charles B; Mantis, Nicholas J

2014-08-26

Ricin is a select agent toxin and a member of the RNA N-glycosidase family of medically important plant and bacterial ribosome-inactivating proteins. In this study, we determined X-ray crystal structures of the enzymatic subunit of ricin (RTA) in complex with the antigen binding domains (VHH) of five unique single-chain monoclonal antibodies that differ in their respective toxin-neutralizing activities. None of the VHHs made direct contact with residues involved in RTA's RNA N-glycosidase activity or induced notable allosteric changes in the toxin's subunit. Rather, the five VHHs had overlapping structural epitopes on the surface of the toxin and differed in the degree to which they made contact with prominent structural elements in two folding domains of the RTA. In general, RTA interactions were influenced most by the VHH CDR3 (CDR, complementarity-determining region) elements, with the most potent neutralizing antibody having the shortest and most conformationally constrained CDR3. These structures provide unique insights into the mechanisms underlying toxin neutralization and provide critically important information required for the rational design of ricin toxin subunit vaccines. Copyright © 2014 Elsevier Ltd. All rights reserved.

Construction patterns of birds' nests provide insight into nest-building behaviours.

PubMed

Biddle, Lucia; Goodman, Adrian M; Deeming, D Charles

2017-01-01

Previous studies have suggested that birds and mammals select materials needed for nest building based on their thermal or structural properties, although the amounts or properties of the materials used have been recorded for only a very small number of species. Some of the behaviours underlying the construction of nests can be indirectly determined by careful deconstruction of the structure and measurement of the biomechanical properties of the materials used. Here we examined this idea in an investigation of Bullfinch ( Pyrrhula pyrrhula ) nests as a model for open-nesting songbird species that construct a "twig" nest, and tested the hypothesis that materials in different parts of nests serve different functions. The quantities of materials present in the nest base, sides and cup were recorded before structural analysis. Structural analysis showed that the base of the outer nests were composed of significantly thicker, stronger and more rigid materials compared to the side walls, which in turn were significantly thicker, stronger and more rigid than materials used in the cup. These results suggest that the placement of particular materials in nests may not be random, but further work is required to determine if the final structure of a nest accurately reflects the construction process.

Modeling Fission Product Sorption in Graphite Structures

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

Szlufarska, Izabela; Morgan, Dane; Allen, Todd

2013-04-08

The goal of this project is to determine changes in adsorption and desorption of fission products to/from nuclear-grade graphite in response to a changing chemical environment. First, the project team will employ principle calculations and thermodynamic analysis to predict stability of fission products on graphite in the presence of structural defects commonly observed in very high- temperature reactor (VHTR) graphites. Desorption rates will be determined as a function of partial pressure of oxygen and iodine, relative humidity, and temperature. They will then carry out experimental characterization to determine the statistical distribution of structural features. This structural information will yield distributionsmore » of binding sites to be used as an input for a sorption model. Sorption isotherms calculated under this project will contribute to understanding of the physical bases of the source terms that are used in higher-level codes that model fission product transport and retention in graphite. The project will include the following tasks: Perform structural characterization of the VHTR graphite to determine crystallographic phases, defect structures and their distribution, volume fraction of coke, and amount of sp2 versus sp3 bonding. This information will be used as guidance for ab initio modeling and as input for sorptivity models; Perform ab initio calculations of binding energies to determine stability of fission products on the different sorption sites present in nuclear graphite microstructures. The project will use density functional theory (DFT) methods to calculate binding energies in vacuum and in oxidizing environments. The team will also calculate stability of iodine complexes with fission products on graphite sorption sites; Model graphite sorption isotherms to quantify concentration of fission products in graphite. The binding energies will be combined with a Langmuir isotherm statistical model to predict the sorbed concentration of fission products on each type of graphite site. The model will include multiple simultaneous adsorbing species, which will allow for competitive adsorption effects between different fission product species and O and OH (for modeling accident conditions).« less

Soil microbial community structure and diversity are largely influenced by soil pH and nutrient quality in 78-year-old tree plantations

NASA Astrophysics Data System (ADS)

Zhou, Xiaoqi; Guo, Zhiying; Chen, Chengrong; Jia, Zhongjun

2017-04-01

Forest plantations have been recognised as a key strategy management tool for stocking carbon (C) in soils, thereby contributing to climate warming mitigation. However, long-term ecological consequences of anthropogenic forest plantations on the community structure and diversity of soil microorganisms and the underlying mechanisms in determining these patterns are poorly understood. In this study, we selected 78-year-old tree plantations that included three coniferous tree species (i.e. slash pine, hoop pine and kauri pine) and a eucalypt species in subtropical Australia. We investigated the patterns of community structure, and the diversity of soil bacteria and eukaryotes by using high-throughput sequencing of 16S rRNA and 18S rRNA genes. We also measured the potential methane oxidation capacity under different tree species. The results showed that slash pine and Eucalyptus significantly increased the dominant taxa of bacterial Acidobacteria and the dominant taxa of eukaryotic Ascomycota, and formed clusters of soil bacterial and eukaryotic communities, which were clearly different from the clusters under hoop pine and kauri pine. Soil pH and nutrient quality indicators such as C : nitrogen (N) and extractable organic C : extractable organic N were key factors in determining the patterns of soil bacterial and eukaryotic communities between the different tree species treatments. Slash pine and Eucalyptus had significantly lower soil bacterial and eukaryotic operational taxonomical unit numbers and lower diversity indices than kauri pine and hoop pine. A key factor limitation hypothesis was introduced, which gives a reasonable explanation for lower diversity indices under slash pine and Eucalyptus. In addition, slash pine and Eucalyptus had a higher soil methane oxidation capacity than the other tree species. These results suggest that significant changes in soil microbial communities may occur in response to chronic disturbance by tree plantations, and highlight the importance of soil pH and physiochemical characteristics in microbially mediated ecological processes in forested soils.

Synthesis, Structure, Characterization, and Decomposition of Nickel Dithiocarbamates: Effect of Precursor Structure and Processing Conditions on Solid-State Products

NASA Technical Reports Server (NTRS)

Hepp, Aloysius F.; Kulis, Michael J.; McNatt, Jeremiah S.; Duffy, Norman V.; Hoops, Michael D.; Gorse, Elizabeth; Fanwick, Philip E.; Masnovi, John; Cowen, Jonathan E.; Dominey, Raymond N.

2016-01-01

Single-crystal X-ray structures of four nickel dithiocarbamate complexes, the homoleptic mixed-organic bis-dithiocarbamates Ni[S2CN(isopropyl)(benzyl)]2, Ni[S2CN(ethyl)(n-butyl)]2, and Ni[S2CN(phenyl)(benzyl)]2, as well as the heteroleptic mixed-ligand complex NiCl[P(phenyl)3][(S2CN(phenyl)(benzyl)], were determined. Synthetic, spectroscopic, structural, thermal, and sulfide materials studies are discussed in light of prior literature. The spectroscopic results are routine. A slightly distorted square-planar nickel coordination environment was observed for all four complexes. The organic residues adopt conformations to minimize steric interactions. Steric effects also may determine puckering, if any, about the nickel and nitrogen atoms, both of which are planar or nearly so. A trans-influence affects the Ni-S bond distances. Nitrogen atoms interact with the CS2 carbons with a bond order of about 1.5, and the other substituents on nitrogen display transoid conformations. There are no strong intermolecular interactions, consistent with prior observations of the volatility of nickel dithiocarbamate complexes. Thermogravimetric analysis of the homoleptic species under inert atmosphere is consistent with production of 1:1 nickel sulfide phases. Thermolysis of nickel dithiocarbamates under flowing nitrogen produced hexagonal or -NiS as the major phase; thermolysis under flowing forming gas produced millerite (-NiS) at 300 C, godlevskite (Ni9S8) at 325 and 350 C, and heazlewoodite (Ni3S2) at 400 and 450 C. Failure to exclude oxygen results in production of nickel oxide. Nickel sulfide phases produced seem to be primarily influenced by processing conditions, in agreement with prior literature. Nickel dithiocarbamate complexes demonstrate significant promise to serve as single-source precursors to nickel sulfides, a quite interesting family of materials with numerous potential applications.

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.

Concerning the production of free radicals in proteins by ultraviolet light.

NASA Technical Reports Server (NTRS)

Androes, G. M.; Gloria, H. R.; Reinisch, R. F.

1972-01-01

The response to UV light of several solid proteins and model compounds has been studied in vacuum and at low temperature, using electron paramagnetic resonance techniques. The results indicate that the details of amino acid composition and sequence, and the tertiary structure of a protein are important in determining both the rate of, and the mechanism for, the production of free radicals, and in determining the conditions under which sulfur-type radicals can be produced. The results presented are related to enzyme inactivation and to the UV stability of proteins generally.

Annealing kinetics of latent particle tracks in Durango apatite

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

Afra, B.; Rodriguez, M. D.; Giulian, R.

2011-02-01

Using synchrotron small-angle x-ray scattering we determine the ''latent'' track morphology and the track annealing kinetics in the Durango apatite. The latter, measured during ex situ and in situ annealing experiments, suggests structural relaxation followed by recrystallization of the damaged material. The resolution of fractions of a nanometer with which the track radii are determined, as well as the nondestructive, artefact-free measurement methodology shown here, provides an effective means for in-depth studies of ion-track formation in natural minerals under a wide variety of geological conditions.

Annealing kinetics of latent particle tracks in Durango apatite

NASA Astrophysics Data System (ADS)

Afra, B.; Lang, M.; Rodriguez, M. D.; Zhang, J.; Giulian, R.; Kirby, N.; Ewing, R. C.; Trautmann, C.; Toulemonde, M.; Kluth, P.

2011-02-01

Using synchrotron small-angle x-ray scattering we determine the “latent” track morphology and the track annealing kinetics in the Durango apatite. The latter, measured during ex situ and in situ annealing experiments, suggests structural relaxation followed by recrystallization of the damaged material. The resolution of fractions of a nanometer with which the track radii are determined, as well as the nondestructive, artefact-free measurement methodology shown here, provides an effective means for in-depth studies of ion-track formation in natural minerals under a wide variety of geological conditions.

Computer-aided study of key factors determining high mechanical properties of nanostructured surface layers in metal-ceramic composites

NASA Astrophysics Data System (ADS)

Konovalenko, Igor S.; Shilko, Evgeny V.; Ovcharenko, Vladimir E.; Psakhie, Sergey G.

2017-12-01

The paper presents the movable cellular automaton method. It is based on numerical models of surface layers of the metal-ceramic composite NiCr-TiC modified under electron beam irradiation in inert gas plasmas. The models take into account different geometric, concentration and mechanical parameters of ceramic and metallic components. The authors study the contributions of key structural factors in mechanical properties of surface layers and determine the ranges of their variations by providing the optimum balance of strength, strain hardening and fracture toughness.

Towards Determining the Optimal Density of Groundwater Observation Networks under Uncertainty

NASA Astrophysics Data System (ADS)

Langousis, Andreas; Kaleris, Vassilios; Kokosi, Angeliki; Mamounakis, Georgios

2016-04-01

Time series of groundwater level constitute one of the main sources of information when studying the availability of ground water reserves, at a regional level, under changing climatic conditions. To that extent, one needs groundwater observation networks that can provide sufficient information to estimate the hydraulic head at unobserved locations. The density of such networks is largely influenced by the structure of the aquifer, and in particular by the spatial distribution of hydraulic conductivity (i.e. layering), dependencies in the transition rates between different geologic formations, juxtapositional tendencies, etc. In this work, we: 1) use the concept of transition probabilities embedded in a Markov chain setting to conditionally simulate synthetic aquifer structures representative of geologic formations commonly found in the literature (see e.g. Hoeksema and Kitanidis, 1985), and 2) study how the density of observation wells affects the estimation accuracy of hydraulic heads at unobserved locations. The obtained results are promising, pointing towards the direction of establishing design criteria based on the statistical structure of the aquifer, such as the level of dependence in the transition rates of observed lithologies. Reference: Hoeksema, R.J. and P.K. Kitanidis (1985) Analysis of spatial structure of properties of selected aquifers, Water Resources Research, 21(4), 563-572. Acknowledgments: This work is sponsored by the Onassis Foundation under the "Special Grant and Support Program for Scholars' Association Members".

Linkage Determination of Linear Oligosaccharides by MSn (n > 2) Collision-Induced Dissociation of Z1 Ions in the Negative Ion Mode

NASA Astrophysics Data System (ADS)

Konda, Chiharu; Bendiak, Brad; Xia, Yu

2014-02-01

Obtaining unambiguous linkage information between sugars in oligosaccharides is an important step in their detailed structural analysis. An approach is described that provides greater confidence in linkage determination for linear oligosaccharides based on multiple-stage tandem mass spectrometry (MSn, n >2) and collision-induced dissociation (CID) of Z1 ions in the negative ion mode. Under low energy CID conditions, disaccharides 18O-labeled on the reducing carbonyl group gave rise to Z1 product ions (m/z 163) derived from the reducing sugar, which could be mass-discriminated from other possible structural isomers having m/z 161. MS3 CID of these m/z 163 ions showed distinct fragmentation fingerprints corresponding to the linkage types and largely unaffected by sugar unit identities or their anomeric configurations. This unique property allowed standard CID spectra of Z1 ions to be generated from a small set of disaccharide samples that were representative of many other possible isomeric structures. With the use of MSn CID (n = 3 - 5), model linear oligosaccharides were dissociated into overlapping disaccharide structures, which were subsequently fragmented to form their corresponding Z1 ions. CID data of these Z1 ions were collected and compared with the standard database of Z1 ion CID using spectra similarity scores for linkage determination. As the proof-of-principle tests demonstrated, we achieved correct determination of individual linkage types along with their locations within two trisaccharides and a pentasaccharide.

Flexural strength and failure modes of layered ceramic structures.

PubMed

Borba, Márcia; de Araújo, Maico D; de Lima, Erick; Yoshimura, Humberto N; Cesar, Paulo F; Griggs, Jason A; Della Bona, Alvaro

2011-12-01

To evaluate the effect of the specimen design on the flexural strength (σ(f)) and failure mode of ceramic structures, testing the hypothesis that the ceramic material under tension controls the mechanical performance of the structure. Three ceramics used as framework materials for fixed partial dentures (YZ--Vita In-Ceram YZ; IZ--Vita In-Ceram Zirconia; AL--Vita In-Ceram AL) and two veneering porcelains (VM7 and VM9) were studied. Bar-shaped specimens were produced in three different designs (n=10): monolithic, two layers (porcelain-framework) and three layers (TRI) (porcelain-framework-porcelain). Specimens were tested for three-point flexural strength at 1MPa/s in 37°C artificial saliva. For bi-layered design, the specimens were tested in both conditions: with porcelain (PT) or framework ceramic (FT) layer under tension. Fracture surfaces were analyzed using stereomicroscope and scanning electron microscopy (SEM). Young's modulus (E) and Poisson's ratio (ν) were determined using ultrasonic pulse-echo method. Results were statistically analyzed by Kruskal-Wallis and Student-Newman-Keuls tests. Except for VM7 and VM9, significant differences were observed for E values among the materials. YZ showed the highest ν value followed by IZ and AL. YZ presented the highest σ(f). There was no statistical difference in the σ(f) value between IZ and IZ-FT and between AL and AL-FT. σ(f) values for YZ-PT, IZ-PT, IZ-TRI, AL-PT, AL-TRI were similar to the results obtained for VM7 and VM9. Two types of fracture mode were identified: total and partial failure. The mechanical performance of the specimens was determined by the material under tension during testing, confirming the study hypothesis. Copyright © 2011 Academy of Dental Materials. Published by Elsevier Ltd. All rights reserved.

Molecular Architecture of Plant Thylakoids under Physiological and Light Stress Conditions: A Study of Lipid–Light-Harvesting Complex II Model Membranes[C][W

PubMed Central

Janik, Ewa; Bednarska, Joanna; Zubik, Monika; Puzio, Michal; Luchowski, Rafal; Grudzinski, Wojciech; Mazur, Radoslaw; Garstka, Maciej; Maksymiec, Waldemar; Kulik, Andrzej; Dietler, Giovanni; Gruszecki, Wieslaw I.

2013-01-01

In this study, we analyzed multibilayer lipid-protein membranes composed of the photosynthetic light-harvesting complex II (LHCII; isolated from spinach [Spinacia oleracea]) and the plant lipids monogalcatosyldiacylglycerol and digalactosyldiacylglycerol. Two types of pigment-protein complexes were analyzed: those isolated from dark-adapted leaves (LHCII) and those from leaves preilluminated with high-intensity light (LHCII-HL). The LHCII-HL complexes were found to be partially phosphorylated and contained zeaxanthin. The results of the x-ray diffraction, infrared imaging microscopy, confocal laser scanning microscopy, and transmission electron microscopy revealed that lipid-LHCII membranes assemble into planar multibilayers, in contrast with the lipid-LHCII-HL membranes, which form less ordered structures. In both systems, the protein formed supramolecular structures. In the case of LHCII-HL, these structures spanned the multibilayer membranes and were perpendicular to the membrane plane, whereas in LHCII, the structures were lamellar and within the plane of the membranes. Lamellar aggregates of LHCII-HL have been shown, by fluorescence lifetime imaging microscopy, to be particularly active in excitation energy quenching. Both types of structures were stabilized by intermolecular hydrogen bonds. We conclude that the formation of trans-layer, rivet-like structures of LHCII is an important determinant underlying the spontaneous formation and stabilization of the thylakoid grana structures, since the lamellar aggregates are well suited to dissipate excess energy upon overexcitation. PMID:23898030

Molecular architecture of plant thylakoids under physiological and light stress conditions: a study of lipid-light-harvesting complex II model membranes.

PubMed

Janik, Ewa; Bednarska, Joanna; Zubik, Monika; Puzio, Michal; Luchowski, Rafal; Grudzinski, Wojciech; Mazur, Radoslaw; Garstka, Maciej; Maksymiec, Waldemar; Kulik, Andrzej; Dietler, Giovanni; Gruszecki, Wieslaw I

2013-06-01

In this study, we analyzed multibilayer lipid-protein membranes composed of the photosynthetic light-harvesting complex II (LHCII; isolated from spinach [Spinacia oleracea]) and the plant lipids monogalcatosyldiacylglycerol and digalactosyldiacylglycerol. Two types of pigment-protein complexes were analyzed: those isolated from dark-adapted leaves (LHCII) and those from leaves preilluminated with high-intensity light (LHCII-HL). The LHCII-HL complexes were found to be partially phosphorylated and contained zeaxanthin. The results of the x-ray diffraction, infrared imaging microscopy, confocal laser scanning microscopy, and transmission electron microscopy revealed that lipid-LHCII membranes assemble into planar multibilayers, in contrast with the lipid-LHCII-HL membranes, which form less ordered structures. In both systems, the protein formed supramolecular structures. In the case of LHCII-HL, these structures spanned the multibilayer membranes and were perpendicular to the membrane plane, whereas in LHCII, the structures were lamellar and within the plane of the membranes. Lamellar aggregates of LHCII-HL have been shown, by fluorescence lifetime imaging microscopy, to be particularly active in excitation energy quenching. Both types of structures were stabilized by intermolecular hydrogen bonds. We conclude that the formation of trans-layer, rivet-like structures of LHCII is an important determinant underlying the spontaneous formation and stabilization of the thylakoid grana structures, since the lamellar aggregates are well suited to dissipate excess energy upon overexcitation.

Biophysics of cadherin adhesion.

PubMed

Leckband, Deborah; Sivasankar, Sanjeevi

2012-01-01

Since the identification of cadherins and the publication of the first crystal structures, the mechanism of cadherin adhesion, and the underlying structural basis have been studied with a number of different experimental techniques, different classical cadherin subtypes, and cadherin fragments. Earlier studies based on biophysical measurements and structure determinations resulted in seemingly contradictory findings regarding cadherin adhesion. However, recent experimental data increasingly reveal parallels between structures, solution binding data, and adhesion-based biophysical measurements that are beginning to both reconcile apparent differences and generate a more comprehensive model of cadherin-mediated cell adhesion. This chapter summarizes the functional, structural, and biophysical findings relevant to cadherin junction assembly and adhesion. We emphasize emerging parallels between findings obtained with different experimental approaches. Although none of the current models accounts for all of the available experimental and structural data, this chapter discusses possible origins of apparent discrepancies, highlights remaining gaps in current knowledge, and proposes challenges for further study.

Unexpected Ground-State Structure and Mechanical Properties of Ir₂Zr Intermetallic Compound.

PubMed

Zhang, Meiguang; Cao, Rui; Zhao, Meijie; Du, Juan; Cheng, Ke

2018-01-10

Using an unbiased structure searching method, a new orthorhombic Cmmm structure consisting of ZrIr 12 polyhedron building blocks is predicted to be the thermodynamic ground-state of stoichiometric intermetallic Ir₂Zr in Ir-Zr systems. The formation enthalpy of the Cmmm structure is considerably lower than that of the previously synthesized Cu₂Mg-type phase, by ~107 meV/atom, as demonstrated by the calculation of formation enthalpy. Meanwhile, the phonon dispersion calculations further confirmed the dynamical stability of Cmmm phase under ambient conditions. The mechanical properties, including elastic stability, rigidity, and incompressibility, as well as the elastic anisotropy of Cmmm -Ir₂Zr intermetallic, have thus been fully determined. It is found that the predicted Cmmm phase exhibits nearly elastic isotropic and great resistance to shear deformations within the (100) crystal plane. Evidence of atomic bonding related to the structural stability for Ir₂Zr were manifested by calculations of the electronic structures.

Molecular Dynamical Simulation of Thermal Conductivity in Amorphous Structures

NASA Astrophysics Data System (ADS)

Deangelis, Freddy; Henry, Asegun

While current descriptions of thermal transport exists for well-ordered materials such as crystal latices, new methods are needed to describe thermal transport in disordered materials, including amorphous solids. Because such structures lack periodic, long-range order, a group velocity cannot be defined for thermal modes of vibration; thus, the phonon gas model cannot be applied to these structures. Instead, a new framework must be applied to analyze such materials. Using a combination of density functional theory and molecular dynamics, we have analyzed thermal transport in amorphous structures, chiefly amorphous germanium. The analysis allows us to categorize vibrational modes as propagons, diffusons, or locons, and to determine how they contribute to thermal conductivity within amorphous structures. This method is also being extended to other disordered structures such as amorphous polymers. This material is based upon work supported by the National Science Foundation Graduate Research Fellowship Program under Grant No. DGE-1148903.

Supercritical transitiometry of polymers.

PubMed

Randzio, S L; Grolier, J P

1998-06-01

Employing supercritical fluids (SCFs) during polymers processing allows the unusual properties of SCFs to be exploited for making polymer products that cannot be obtained by other means. A new supercritical transitiometer has been constructed to permit study of the interactions of SCFs with polymers during processing under well-defined conditions of temperature and pressure. The supercritical transitiometer allows pressure to be exerted by either a supercritical fluid or a neutral medium and enables simultaneous determination of four basic parameters of a transition, i.e., p, T, Δ(tr)H and Δ(tr)V. This permits determination of the SCF effect on modification of the polymer structure at a given pressure and temperature and defines conditions to allow reproducible preparation of new polymer structures. Study of a semicrystalline polyethylene by this method has defined conditions for preparation of new microfoamed phases with good mechanical properties. The low densities and microporous structures of the new materials may make them useful for applications in medicine, pharmacy, or the food industry, for example.

Production, Purification, Crystallization and Preliminary X-ray Structural Studies of Adeno-Associated Virus Serotype 5

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

DiMattia,M.; Govindasamy, L.; Levy, H.

2005-01-01

Adeno-associated virus serotype 5 (AAV5) is under development for gene-therapy applications for the treatment of cystic fibrosis. To elucidate the structural features of AAV5 that control its enhanced transduction of the apical surface of airway epithelia compared with other AAV serotypes, X-ray crystallographic studies of the viral capsid have been initiated. The production, purification, crystallization and preliminary crystallographic analysis of empty AAV5 viral capsids are reported. The crystals diffract X-rays to beyond 3.2 Angstroms resolution using synchrotron radiation and belong to the orthorhombic space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 264.7, b = 447.9, c =more » 629.7 Angstroms. There is one complete T = 1 viral capsid per asymmetric unit. The orientation and position of the viral capsid in the asymmetric unit have been determined by rotation and translation functions, respectively, and the AAV5 structure determination is in progress.« less

Modeling and docking antibody structures with Rosetta

PubMed Central

Weitzner, Brian D.; Jeliazkov, Jeliazko R.; Lyskov, Sergey; Marze, Nicholas; Kuroda, Daisuke; Frick, Rahel; Adolf-Bryfogle, Jared; Biswas, Naireeta; Dunbrack, Roland L.; Gray, Jeffrey J.

2017-01-01

We describe Rosetta-based computational protocols for predicting the three-dimensional structure of an antibody from sequence (RosettaAntibody) and then docking the antibody to protein antigens (SnugDock). Antibody modeling leverages canonical loop conformations to graft large segments from experimentally-determined structures as well as (1) energetic calculations to minimize loops, (2) docking methodology to refine the VL–VH relative orientation, and (3) de novo prediction of the elusive complementarity determining region (CDR) H3 loop. To alleviate model uncertainty, antibody–antigen docking resamples CDR loop conformations and can use multiple models to represent an ensemble of conformations for the antibody, the antigen or both. These protocols can be run fully-automated via the ROSIE web server (http://rosie.rosettacommons.org/) or manually on a computer with user control of individual steps. For best results, the protocol requires roughly 1,000 CPU-hours for antibody modeling and 250 CPU-hours for antibody–antigen docking. Tasks can be completed in under a day by using public supercomputers. PMID:28125104

The Biophysics Microgravity Initiative

NASA Technical Reports Server (NTRS)

Gorti, S.

2016-01-01

Biophysical microgravity research on the International Space Station using biological materials has been ongoing for several decades. The well-documented substantive effects of long duration microgravity include the facilitation of the assembly of biological macromolecules into large structures, e.g., formation of large protein crystals under micro-gravity. NASA is invested not only in understanding the possible physical mechanisms of crystal growth, but also promoting two flight investigations to determine the influence of µ-gravity on protein crystal quality. In addition to crystal growth, flight investigations to determine the effects of shear on nucleation and subsequent formation of complex structures (e.g., crystals, fibrils, etc.) are also supported. It is now considered that long duration microgravity research aboard the ISS could also make possible the formation of large complex biological and biomimetic materials. Investigations of various materials undergoing complex structure formation in microgravity will not only strengthen NASA science programs, but may also provide invaluable insight towards the construction of large complex tissues, organs, or biomimetic materials on Earth.

Preparation and analysis of particulate metal deposits

NASA Technical Reports Server (NTRS)

Poppa, H.; Moorhead, D.; Heinemann, K.

1985-01-01

Small particles and clusters of palladium were grown by deposition from the vapor phase under ultrahigh vacuum conditions. Amorphous and crystalline support films of Al2O3 and ultrathin amorphous carbon films were used as substrate materials. The growth of the metal deposit was monitored in situ by scanning transmission diffraction of energy-filtered 100 kV electrons and high resolution transmission electron microscopy (TEM) analysis was performed in a separate instrument. It was established by in situ TEM, however, that the transfer of specimens in this case did not unduly affect the size and distribution of deposit particles. It was found that the cleanness, stoichiometry, crystallinity and structural perfection of the support surface play an essential role in determining the crystalline perfection and structure of the particles. The smallest palladium clusters reproducibly prepared contained not more than six atoms but size determinations below 1 nm average particle diameter are very problematic with conventional TEM. Palladium particles grown on carbon supports feature an impurity-stabilized mosaic structure.

Discrete distributed strain sensing of intelligent structures

NASA Technical Reports Server (NTRS)

Anderson, Mark S.; Crawley, Edward F.

1992-01-01

Techniques are developed for the design of discrete highly distributed sensor systems for use in intelligent structures. First the functional requirements for such a system are presented. Discrete spatially averaging strain sensors are then identified as satisfying the functional requirements. A variety of spatial weightings for spatially averaging sensors are examined, and their wave number characteristics are determined. Preferable spatial weightings are identified. Several numerical integration rules used to integrate such sensors in order to determine the global deflection of the structure are discussed. A numerical simulation is conducted using point and rectangular sensors mounted on a cantilevered beam under static loading. Gage factor and sensor position uncertainties are incorporated to assess the absolute error and standard deviation of the error in the estimated tip displacement found by numerically integrating the sensor outputs. An experiment is carried out using a statically loaded cantilevered beam with five point sensors. It is found that in most cases the actual experimental error is within one standard deviation of the absolute error as found in the numerical simulation.

Porous media modeling and micro-structurally motivated material moduli determination via the micro-dilatation theory

NASA Astrophysics Data System (ADS)

Jeong, J.; Ramézani, H.; Sardini, P.; Kondo, D.; Ponson, L.; Siitari-Kauppi, M.

2015-07-01

In the present contribution, the porous material modeling and micro-structural material parameters determination are scrutinized via the micro-dilatation theory. The main goal is to take advantage of the micro-dilatation theory which belongs to the generalized continuum media. In the first stage, the thermodynamic laws are entirely revised to reach the energy balance relation using three variables, deformation, porosity change and its gradient underlying the porous media as described in the micro-dilatation theory or so-called void elasticity. Two experiments over cement mortar specimens are performed in order to highlight the material parameters related to the pore structure. The shrinkage due to CO2 carbonation, porosity and its gradient are calculated. The extracted values are verified via 14C-PMMA radiographic image method. The modeling of swelling phenomenon of Delayed Ettringite Formation (DEF) is studied later on. This issue is performed via the crystallization pressure application using the micro-dilatation theory.

Structural and Nutritional Properties of Pasta from Triticum monococcum and Triticum durum Species. A Combined ¹H NMR, MRI, and Digestibility Study.

PubMed

Pasini, Gabriella; Greco, Fulvia; Cremonini, Mauro A; Brandolini, Andrea; Consonni, Roberto; Gussoni, Maristella

2015-05-27

The aim of the present study was to characterize the structure of two different types of pasta, namely Triticum turgidum ssp. durum (cv. Saragolla) and Triticum monococcum ssp. monococcum (cv. Monlis), under different processing conditions. MRI analysis and NMR spectroscopy (i.e., T1 and T2 NMR relaxation times and diffusion parameters) were conducted on pasta, and (1)H NMR spectroscopic analysis of the chemical compounds released by pasta samples during the cooking process was performed. In addition, starch digestibility (enzimatically determined) was also investigated. The NMR results indicated that Saragolla pasta has a more compact structure, ascribed to pasta network and in particular to different technological gluten properties, that mainly determine the lower ability of Monlis pasta in binding water. These results correlate well with the lower rate of starch hydrolysis measured for Monlis pasta compared to Saragolla when both are dried at high temperature.

Silicon nanowire array architecture for heterojunction electronics

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

Solovan, M. M., E-mail: m.solovan@chnu.edu.ua; Brus, V. V.; Mostovyi, A. I.

2017-04-15

Photosensitive nanostructured heterojunctions n-TiN/p-Si were fabricated by means of titanium nitride thin films deposition (n-type conductivity) by the DC reactive magnetron sputtering onto nano structured single crystal substrates of p-type Si (100). The temperature dependencies of the height of the potential barrier and series resistance of the n-TiN/p-Si heterojunctions were investigated. The dominant current transport mechanisms through the heterojunctions under investigation were determined at forward and reverse bias. The heterojunctions under investigation generate open-circuit voltage V{sub oc} = 0.8 V, short-circuit current I{sub sc} = 3.72 mA/cm{sup 2} and fill factor FF = 0.5 under illumination of 100 mW/cm{sup 2}.

Random matrix models, double-time Painlevé equations, and wireless relaying

NASA Astrophysics Data System (ADS)

Chen, Yang; Haq, Nazmus S.; McKay, Matthew R.

2013-06-01

This paper gives an in-depth study of a multiple-antenna wireless communication scenario in which a weak signal received at an intermediate relay station is amplified and then forwarded to the final destination. The key quantity determining system performance is the statistical properties of the signal-to-noise ratio (SNR) γ at the destination. Under certain assumptions on the encoding structure, recent work has characterized the SNR distribution through its moment generating function, in terms of a certain Hankel determinant generated via a deformed Laguerre weight. Here, we employ two different methods to describe the Hankel determinant. First, we make use of ladder operators satisfied by orthogonal polynomials to give an exact characterization in terms of a "double-time" Painlevé differential equation, which reduces to Painlevé V under certain limits. Second, we employ Dyson's Coulomb fluid method to derive a closed form approximation for the Hankel determinant. The two characterizations are used to derive closed-form expressions for the cumulants of γ, and to compute performance quantities of engineering interest.

Mutations Related to Antiretroviral Resistance Identified by Ultra-Deep Sequencing in HIV-1 Infected Children under Structured Interruptions of HAART

PubMed Central

Vazquez-Guillen, Jose Manuel; Palacios-Saucedo, Gerardo C.; Rivera-Morales, Lydia G.; Garcia-Campos, Jorge; Ortiz-Lopez, Rocio; Noguera-Julian, Marc; Paredes, Roger; Vielma-Ramirez, Herlinda J.; Ramirez, Teresa J.; Chavez-Garcia, Marcelino; Lopez-Guillen, Paulo; Briones-Lara, Evangelina; Sanchez-Sanchez, Luz M.; Vazquez-Martinez, Carlos A.; Rodriguez-Padilla, Cristina

2016-01-01

Although Structured Treatment Interruptions (STI) are currently not considered an alternative strategy for antiretroviral treatment, their true benefits and limitations have not been fully established. Some studies suggest the possibility of improving the quality of life of patients with this strategy; however, the information that has been obtained corresponds mostly to studies conducted in adults, with a lack of knowledge about its impact on children. Furthermore, mutations associated with antiretroviral resistance could be selected due to sub-therapeutic levels of HAART at each interruption period. Genotyping methods to determine the resistance profiles of the infecting viruses have become increasingly important for the management of patients under STI, thus low-abundance antiretroviral drug-resistant mutations (DRM’s) at levels under limit of detection of conventional genotyping (<20% of quasispecies) could increase the risk of virologic failure. In this work, we analyzed the protease and reverse transcriptase regions of the pol gene by ultra-deep sequencing in pediatric patients under STI with the aim of determining the presence of high- and low-abundance DRM’s in the viral rebounds generated by the STI. High-abundance mutations in protease and high- and low-abundance mutations in reverse transcriptase were detected but no one of these are directly associated with resistance to antiretroviral drugs. The results could suggest that the evaluated STI program is virologically safe, but strict and carefully planned studies, with greater numbers of patients and interruption/restart cycles, are still needed to evaluate the selection of DRM’s during STI. PMID:26807922

Photodiode design study. Final report, May--December 1977

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

Lamorte, M.F.

1977-12-01

The purpose of this work was to apply the analytical method developed for single junction and multijunction solar cells, Contract No. F33615-76-C-1283, to photodiodes and avalanche photodiodes. It was anticipated that this analytical method will advance the state-of-the-art because of the following: (1) the analysis considers the total photodetector multilayer structure rather than just the depleted region; (2) a model of the complete band structure is analyzed; (3) application of the integral form of the continuity equation is used; (4) structures that reduce dark current and/or increase the ratio of photocurrent to dark current are obtained; and (5) structures thatmore » increase spectral response in the depleted region and reduce response in other regions of the diode are obtained. The integral form of the continuity equation developed for solar cells is the steady-state or time-independent form. The contract specified that the time-independent equation would only be employed to determine applicability to photodetectors. The GaAsSb photodiode under development at Rockwell International, Thousand Oaks, California was used to determine the applicability to photodetectors. The diode structure is composed of four layers grown on a substrate. The analysis presents calculations of spectral response. This parameter is used in this study to optimize the structure.« less

Small-strain measurement in bridge connections using the digital image correlation (DIC) technique

NASA Astrophysics Data System (ADS)

Desai, Niranjan

2016-04-01

Structural health monitoring (SHM) is emerging as a vital tool to help civil engineers improve the safety, maintainability, and reliability of critical structures and assists infrastructure owners with timely information for the continued safe and economic operation of their structure. SHM involves implementing a strategy that identifies and characterizes damage or undesirable performance in engineering structures. The goal of this research project was to determine the smallest strains measurable using standard digital image correlation (DIC) based SHM equipment. This practical investigation that had strong ties to the industry was motivated by damage observed in a real-world bridge, which was initially undetected. Its early detection would have led to reduced repair costs. To accomplish the aforementioned goal, tests were performed on a laboratory specimen that replicated a steel beam-to-column connection of the concerned bridge, involving progressively loading it in a manner in which it was loaded in the actual bridge, while simultaneously measuring the strains that developed in it using the aforementioned DIC-based equipment and software. Under the controlled conditions in the laboratory, the minimum resolution of the state-of-the-art system used in this investigation was determined. Due to the challenges faced in making these small-strain measurements even under highly controlled laboratory conditions, it was concluded that it is currently unrealistic to use the existing DIC technology in a real-world situation to measure strains as small as those that would need to be measured to detect the onset of damage in bridge connections. More work needs to be done in this area.

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

Heffernan, Karina M.; Ross, Nancy L., E-mail: nross@vt.edu; Spencer, Elinor C.

Accurate elastic constants for gadolinium phosphate (GdPO{sub 4}) have been measured by single-crystal high-pressure diffraction methods. The bulk modulus of GdPO{sub 4} determined under hydrostatic conditions, 128.1(8) GPa (K′=5.8(2)), is markedly different from that obtained with GdPO{sub 4} under non-hydrostatic conditions (160(2) GPa), which indicates the importance of shear stresses on the elastic response of this phosphate. High pressure Raman and diffraction analysis indicate that the PO{sub 4} tetrahedra behave as rigid units in response to pressure and that contraction of the GdPO{sub 4} structure is facilitated by bending/twisting of the Gd–O–P links that result in increased distortion in themore » GdO{sub 9} polyhedra. - Graphical abstract: A high-pressure single crystal diffraction study of GdPO{sub 4} with the monazite structure is presented. The elastic behaviour of rare-earth phosphates are believed to be sensitive to shear forces. The bulk modulus of GdPO{sub 4} measured under hydrostatic conditions is 128.1(8) GPa. Compression of the structure is facilitated by bending/twisting of the Gd−O−P links that result in increased distortion in the GdO{sub 9} polyhedra. Display Omitted - Highlights: • The elastic responses of rare-earth phosphates are sensitive to shear forces. • The bulk modulus of GdPO{sub 4} measured under hydrostatic conditions is 128.1(8) GPa. • Twisting of the inter-polyhedral links allows compression of the GdPO{sub 4} structure. • Changes to the GdO{sub 9} polyhedra occur in response to pressure (<7.0 GPa).« less

The next generation of solar panel substrates?

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

Gledhill, K.M.; Boswell, R.L.; Paul, J.G.

For over 25 years, satellite power system designers have used rigid honeycomb panels as solar array substrates. Those years have seen very little improvement in the performance of these rigid systems. A new technology under development at the Phillips Laboratory, however, may undo this stagnancy. Composite isogrid panel structures offer a number of potential advantages over honeycomb sandwich structures for solar array applications, including stiffness, weight, and cost improvements. Phillips Laboratory will be performing a series of evaluative tests on the isogrid structure to determine its suitability as a substitute for honeycomb sandwiches in solar panel applications. Testing will includemore » three-point bending, thermal vacuum, and thermal cycling.« less

Food-Web Models Predict Species Abundances in Response to Habitat Change

PubMed Central

Gotelli, Nicholas J; Ellison, Aaron M

2006-01-01

Plant and animal population sizes inevitably change following habitat loss, but the mechanisms underlying these changes are poorly understood. We experimentally altered habitat volume and eliminated top trophic levels of the food web of invertebrates that inhabit rain-filled leaves of the carnivorous pitcher plant Sarracenia purpurea. Path models that incorporated food-web structure better predicted population sizes of food-web constituents than did simple keystone species models, models that included only autecological responses to habitat volume, or models including both food-web structure and habitat volume. These results provide the first experimental confirmation that trophic structure can determine species abundances in the face of habitat loss. PMID:17002518

Stirling engine - Approach for long-term durability assessment

NASA Technical Reports Server (NTRS)

Tong, Michael T.; Bartolotta, Paul A.; Halford, Gary R.; Freed, Alan D.

1992-01-01

The approach employed by NASA Lewis for the long-term durability assessment of the Stirling engine hot-section components is summarized. The approach consists of: preliminary structural assessment; development of a viscoplastic constitutive model to accurately determine material behavior under high-temperature thermomechanical loads; an experimental program to characterize material constants for the viscoplastic constitutive model; finite-element thermal analysis and structural analysis using a viscoplastic constitutive model to obtain stress/strain/temperature at the critical location of the hot-section components for life assessment; and development of a life prediction model applicable for long-term durability assessment at high temperatures. The approach should aid in the provision of long-term structural durability and reliability of Stirling engines.

Noise elimination algorithm for modal analysis

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

Bao, X. X., E-mail: baoxingxian@upc.edu.cn; Li, C. L.; Xiong, C. B.

2015-07-27

Modal analysis is an ongoing interdisciplinary physical issue. Modal parameters estimation is applied to determine the dynamic characteristics of structures under vibration excitation. Modal analysis is more challenging for the measured vibration response signals are contaminated with noise. This study develops a mathematical algorithm of structured low rank approximation combined with the complex exponential method to estimate the modal parameters. Physical experiments using a steel cantilever beam with ten accelerometers mounted, excited by an impulse load, demonstrate that this method can significantly eliminate noise from measured signals and accurately identify the modal frequencies and damping ratios. This study provides amore » fundamental mechanism of noise elimination using structured low rank approximation in physical fields.« less

Novel Chiral Magnetic Domain Wall Structure in Fe/Ni/Cu(001) Films

NASA Astrophysics Data System (ADS)

Chen, G.; Zhu, J.; Quesada, A.; Li, J.; N'Diaye, A. T.; Huo, Y.; Ma, T. P.; Chen, Y.; Kwon, H. Y.; Won, C.; Qiu, Z. Q.; Schmid, A. K.; Wu, Y. Z.

2013-04-01

Using spin-polarized low energy electron microscopy, we discovered a new type of domain wall structure in perpendicularly magnetized Fe/Ni bilayers grown epitaxially on Cu(100). Specifically, we observed unexpected Néel-type walls with fixed chirality in the magnetic stripe phase. Furthermore, we find that the chirality of the domain walls is determined by the film growth order with the chirality being right handed in Fe/Ni bilayers and left handed in Ni/Fe bilayers, suggesting that the underlying mechanism is the Dzyaloshinskii-Moriya interaction at the film interfaces. Our observations may open a new route to control chiral spin structures using interfacial engineering in transition metal heterostructures.

In-situ crystal structure determination of seifertite SiO 2 at 129 GPa: Studying a minor phase near Earth’s core–mantle boundary

DOE PAGES

Zhang, Li; Popov, Dmitry; Meng, Yue; ...

2016-01-01

Seifertite SiO₂ likely exists as a minor phase near the core–mantle boundary. By simulating the pressure and temperature conditions near the core–mantle boundary, seifertite was synthesized as a minor phase in a coarse-grained, polycrystalline sample coexisting with the (Mg,Fe)SiO₃ post-perovskite (pPv) phase at 129 GPa and 2500 K. Here we report the first in situ single-crystal structure determination and refinement of seifertite at high pressure and after a temperature quench from laser heating. We improved the data coverage of a minor phase from a diamond-anvil cell (DAC) by merging single-crystal data of seifertite from six selected grains that had differentmore » orientations. Observed systematic absences of reflections from the six individual grains allowed only one space group: Pbcn. The refined results of seifertite are in good agreement with the predictions from previous first-principles calculations at high pressure. This approach provides a method for structure determination of a minor phase in a mineral assemblage synthesized under P-T conditions representative of the deep Earth.« less

Dynamic Method of Neutral Axis Position Determination and Damage Identification with Distributed Long-Gauge FBG Sensors

PubMed Central

Tang, Yongsheng; Ren, Zhongdao

2017-01-01

The neutral axis position (NAP) is a key parameter of a flexural member for structure design and safety evaluation. The accuracy of NAP measurement based on traditional methods does not satisfy the demands of structural performance assessment especially under live traffic loads. In this paper, a new method to determine NAP is developed by using modal macro-strain (MMS). In the proposed method, macro-strain is first measured with long-gauge Fiber Bragg Grating (FBG) sensors; then the MMS is generated from the measured macro-strain with Fourier transform; and finally the neutral axis position coefficient (NAPC) is determined from the MMS and the neutral axis depth is calculated with NAPC. To verify the effectiveness of the proposed method, some experiments on FE models, steel beam and reinforced concrete (RC) beam were conducted. From the results, the plane section was first verified with MMS of the first bending mode. Then the results confirmed the high accuracy and stability for assessing NAP. The results also proved that the NAPC was a good indicator of local damage. In summary, with the proposed method, accurate assessment of flexural structures can be facilitated. PMID:28230747

In-situ crystal structure determination of seifertite SiO 2 at 129 GPa: Studying a minor phase near Earth’s core–mantle boundary

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

Zhang, Li; Popov, Dmitry; Meng, Yue

Seifertite SiO₂ likely exists as a minor phase near the core–mantle boundary. By simulating the pressure and temperature conditions near the core–mantle boundary, seifertite was synthesized as a minor phase in a coarse-grained, polycrystalline sample coexisting with the (Mg,Fe)SiO₃ post-perovskite (pPv) phase at 129 GPa and 2500 K. Here we report the first in situ single-crystal structure determination and refinement of seifertite at high pressure and after a temperature quench from laser heating. We improved the data coverage of a minor phase from a diamond-anvil cell (DAC) by merging single-crystal data of seifertite from six selected grains that had differentmore » orientations. Observed systematic absences of reflections from the six individual grains allowed only one space group: Pbcn. The refined results of seifertite are in good agreement with the predictions from previous first-principles calculations at high pressure. This approach provides a method for structure determination of a minor phase in a mineral assemblage synthesized under P-T conditions representative of the deep Earth.« less

Dynamic Method of Neutral Axis Position Determination and Damage Identification with Distributed Long-Gauge FBG Sensors.

PubMed

Tang, Yongsheng; Ren, Zhongdao

2017-02-20

The neutral axis position (NAP) is a key parameter of a flexural member for structure design and safety evaluation. The accuracy of NAP measurement based on traditional methods does not satisfy the demands of structural performance assessment especially under live traffic loads. In this paper, a new method to determine NAP is developed by using modal macro-strain (MMS). In the proposed method, macro-strain is first measured with long-gauge Fiber Bragg Grating (FBG) sensors; then the MMS is generated from the measured macro-strain with Fourier transform; and finally the neutral axis position coefficient (NAPC) is determined from the MMS and the neutral axis depth is calculated with NAPC. To verify the effectiveness of the proposed method, some experiments on FE models, steel beam and reinforced concrete (RC) beam were conducted. From the results, the plane section was first verified with MMS of the first bending mode. Then the results confirmed the high accuracy and stability for assessing NAP. The results also proved that the NAPC was a good indicator of local damage. In summary, with the proposed method, accurate assessment of flexural structures can be facilitated.

Patterns and variability in seedling carbon assimilation: implications for tree recruitment under climate change.

PubMed

Peltier, Drew M P; Ibáñez, Inés

2015-01-01

Predicting future forests' structure and functioning is a critical goal for ecologists, thus information on seedling recruitment will be crucial in determining the composition and structure of future forest ecosystems. In particular, seedlings' photosynthetic response to a changing environment will be a key component determining whether particular species establish enough individuals to maintain populations, as growth is a major determinant of survival. We quantified photosynthetic responses of sugar maple (Acer saccharum Marsh.), pignut hickory (Carya glabra Mill.), northern red oak (Quercus rubra L.) and eastern black oak (Quercus velutina Lam.) seedlings to environmental conditions including light habitat, temperature, soil moisture and vapor pressure deficit (VPD) using extensive in situ gas exchange measurements spanning an entire growing season. We estimated the parameters in a hierarchical Bayesian version of the Farquhar model of photosynthesis, additionally informed by soil moisture and VPD, and found that maximum Rubisco carboxylation (V(cmax)) and electron transport (J(max)) rates showed significant seasonal variation, but not the peaked patterns observed in studies of adult trees. Vapor pressure deficit and soil moisture limited J(max) and V(cmax) for all four species. Predictions indicate large declines in summer carbon assimilation rates under a 3 °C increase in mean annual temperature projected by climate models, while spring and fall assimilation rates may increase. Our model predicts decreases in summer assimilation rates in gap habitats with at least 90% probability, and with 20-99.9% probability in understory habitats depending on species. Predictions also show 70% probability of increases in fall and 52% probability in spring in understory habitats. All species were impacted, but our findings suggest that oak species may be favored in northeastern North America under projected increases in temperature due to superior assimilation rates under these conditions, though as growing seasons become longer, the effects of climate change on seedling photosynthesis may be complex. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

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.

Life extension of Structural Repairs – A statistical approach towards efficiency improvement

NASA Astrophysics Data System (ADS)

Deepashri, N. V.; Kalaiyappan, Mohan

2018-05-01

The life extension program of aircraft is taken up whenever aircraft’s intended life reaches close to its DSG (Design Service Goal). The Extended Service Goal (ESG) of an aircraft, in general, and structural repairs, in particular, is arrived at on the basis of F&DT (Fatigue & Damage Tolerance) analysis. Life extension program of aircraft consists of assessment of remaining life of all parts of the aircrafts including structural, mechanical, and electrical and avionics equipment and structural repairs. For life extension of stringer repair, as an example, it is required to re-assess the fatigue life of stringer in the presence of coupling under modified load spectrum. This is achieved by assessing the fatigue life of Web and Outer Flange (OF) part of stringers separately as per F&DT justification philosophy. Assessment of the fatigue life requires determination of stress concentration factor (Kt) for different combination of width, pitch, stringer thickness, coupling thickness and pad-up thickness of all stringer profiles available in different sections of fuselage. Determination of stress concentration factor for Web and Outer Flange of stringer profile covering entire ranges involves substantial number of Finite Element (FE) analysis. In order to optimise the number of FE runs, stress concentration factor is determined under worst repair factors combination (max. plate width; max. thickness; max. pitch; min. rivet dia.; and min. No. of rivets) resulting in conservative value. A parametric study of Web and Outer Flange data across stringer profiles were carried out and proven statistical techniques were used to find the optimal equation to predict stress concentration factor. This in turn reduced number of FE runs substantially for a given range of width, pitch, stringer thickness and so on. The use of optimal equation obtained through regression analysis is able to predict Kt within reasonable accuracy for a given range of inputs.

The Physiological Functions and Structural Determinants of Catalytic Bias in the [FeFe]-Hydrogenases CpI and CpII of Clostridium pasteurianum Strain W5.

PubMed

Therien, Jesse B; Artz, Jacob H; Poudel, Saroj; Hamilton, Trinity L; Liu, Zhenfeng; Noone, Seth M; Adams, Michael W W; King, Paul W; Bryant, Donald A; Boyd, Eric S; Peters, John W

2017-01-01

The first generation of biochemical studies of complex, iron-sulfur-cluster-containing [FeFe]-hydrogenases and Mo-nitrogenase were carried out on enzymes purified from Clostridium pasteurianum (strain W5). Previous studies suggested that two distinct [FeFe]-hydrogenases are expressed differentially under nitrogen-fixing and non-nitrogen-fixing conditions. As a result, the first characterized [FeFe]-hydrogenase (CpI) is presumed to have a primary role in central metabolism, recycling reduced electron carriers that accumulate during fermentation via proton reduction. A role for capturing reducing equivalents released as hydrogen during nitrogen fixation has been proposed for the second hydrogenase, CpII. Biochemical characterization of CpI and CpII indicated CpI has extremely high hydrogen production activity in comparison to CpII, while CpII has elevated hydrogen oxidation activity in comparison to CpI when assayed under the same conditions. This suggests that these enzymes have evolved a catalytic bias to support their respective physiological functions. Using the published genome of C. pasteurianum (strain W5) hydrogenase sequences were identified, including the already known [NiFe]-hydrogenase, CpI, and CpII sequences, and a third hydrogenase, CpIII was identified in the genome as well. Quantitative real-time PCR experiments were performed in order to analyze transcript abundance of the hydrogenases under diazotrophic and non-diazotrophic growth conditions. There is a markedly reduced level of CpI gene expression together with concomitant increases in CpII gene expression under nitrogen-fixing conditions. Structure-based analyses of the CpI and CpII sequences reveal variations in their catalytic sites that may contribute to their alternative physiological roles. This work demonstrates that the physiological roles of CpI and CpII are to evolve and to consume hydrogen, respectively, in concurrence with their catalytic activities in vitro , with CpII capturing excess reducing equivalents under nitrogen fixation conditions. Comparison of the primary sequences of CpI and CpII and their homologs provides an initial basis for identifying key structural determinants that modulate hydrogen production and hydrogen oxidation activities.

The Physiological Functions and Structural Determinants of Catalytic Bias in the [FeFe]-Hydrogenases CpI and CpII of Clostridium pasteurianum Strain W5

DOE PAGES

Therien, Jesse B.; Artz, Jacob H.; Poudel, Saroj; ...

2017-07-12

Here, the first generation of biochemical studies of complex, iron-sulfur-cluster-containing [FeFe]-hydrogenases and Mo-nitrogenase were carried out on enzymes purified from Clostridium pasteurianum (strain W5). Previous studies suggested that two distinct [FeFe]-hydrogenases are expressed differentially under nitrogen-fixing and non-nitrogen-fixing conditions. As a result, the first characterized [FeFe]-hydrogenase (CpI) is presumed to have a primary role in central metabolism, recycling reduced electron carriers that accumulate during fermentation via proton reduction. A role for capturing reducing equivalents released as hydrogen during nitrogen fixation has been proposed for the second hydrogenase, CpII. Biochemical characterization of CpI and CpII indicated CpI has extremely high hydrogenmore » production activity in comparison to CpII, while CpII has elevated hydrogen oxidation activity in comparison to CpI when assayed under the same conditions. This suggests that these enzymes have evolved a catalytic bias to support their respective physiological functions. Using the published genome of C. pasteurianum (strain W5) hydrogenase sequences were identified, including the already known [NiFe]-hydrogenase, CpI, and CpII sequences, and a third hydrogenase, CpIII was identified in the genome as well. Quantitative real-time PCR experiments were performed in order to analyze transcript abundance of the hydrogenases under diazotrophic and non-diazotrophic growth conditions. There is a markedly reduced level of CpI gene expression together with concomitant increases in CpII gene expression under nitrogen-fixing conditions. Structure-based analyses of the CpI and CpII sequences reveal variations in their catalytic sites that may contribute to their alternative physiological roles. This work demonstrates that the physiological roles of CpI and CpII are to evolve and to consume hydrogen, respectively, in concurrence with their catalytic activities in vitro, with CpII capturing excess reducing equivalents under nitrogen fixation conditions. Comparison of the primary sequences of CpI and CpII and their homologs provides an initial basis for identifying key structural determinants that modulate hydrogen production and hydrogen oxidation activities.« less

The Physiological Functions and Structural Determinants of Catalytic Bias in the [FeFe]-Hydrogenases CpI and CpII of Clostridium pasteurianum Strain W5

PubMed Central

Therien, Jesse B.; Artz, Jacob H.; Poudel, Saroj; Hamilton, Trinity L.; Liu, Zhenfeng; Noone, Seth M.; Adams, Michael W. W.; King, Paul W.; Bryant, Donald A.; Boyd, Eric S.; Peters, John W.

2017-01-01

The first generation of biochemical studies of complex, iron-sulfur-cluster-containing [FeFe]-hydrogenases and Mo-nitrogenase were carried out on enzymes purified from Clostridium pasteurianum (strain W5). Previous studies suggested that two distinct [FeFe]-hydrogenases are expressed differentially under nitrogen-fixing and non-nitrogen-fixing conditions. As a result, the first characterized [FeFe]-hydrogenase (CpI) is presumed to have a primary role in central metabolism, recycling reduced electron carriers that accumulate during fermentation via proton reduction. A role for capturing reducing equivalents released as hydrogen during nitrogen fixation has been proposed for the second hydrogenase, CpII. Biochemical characterization of CpI and CpII indicated CpI has extremely high hydrogen production activity in comparison to CpII, while CpII has elevated hydrogen oxidation activity in comparison to CpI when assayed under the same conditions. This suggests that these enzymes have evolved a catalytic bias to support their respective physiological functions. Using the published genome of C. pasteurianum (strain W5) hydrogenase sequences were identified, including the already known [NiFe]-hydrogenase, CpI, and CpII sequences, and a third hydrogenase, CpIII was identified in the genome as well. Quantitative real-time PCR experiments were performed in order to analyze transcript abundance of the hydrogenases under diazotrophic and non-diazotrophic growth conditions. There is a markedly reduced level of CpI gene expression together with concomitant increases in CpII gene expression under nitrogen-fixing conditions. Structure-based analyses of the CpI and CpII sequences reveal variations in their catalytic sites that may contribute to their alternative physiological roles. This work demonstrates that the physiological roles of CpI and CpII are to evolve and to consume hydrogen, respectively, in concurrence with their catalytic activities in vitro, with CpII capturing excess reducing equivalents under nitrogen fixation conditions. Comparison of the primary sequences of CpI and CpII and their homologs provides an initial basis for identifying key structural determinants that modulate hydrogen production and hydrogen oxidation activities. PMID:28747909

Effect of the physicochemical parameters of benzimidazole molecules on their retention by a nonpolar sorbent from an aqueous acetonitrile solution

NASA Astrophysics Data System (ADS)

Shafigulin, R. V.; Safonova, I. A.; Bulanova, A. V.

2015-09-01

The effect of the structure of benzimidazoles on their chromatographic retention on octadecyl silica gel from an aqueous acetonitrile eluent was studied. One- and many-parameter correlation equations were obtained by linear regression analysis, and their prognostic potential in determining the retention factors of benzimidazoles under study was analyzed.

26 CFR 1.1502-31 - Stock basis after a group structure change.

Code of Federal Regulations, 2013 CFR

2013-04-01

... allocable to shares owned by nonmembers has no effect on the basis of their shares). Alternatively, if P... not apply to determine P's basis in T's stock. Therefore, P's basis in T's stock is $100. (h... corporation (P) succeeds another corporation (T) under the principles of § 1.1502-75(d) (2) or (3) as the...

26 CFR 1.1502-31 - Stock basis after a group structure change.

Code of Federal Regulations, 2014 CFR

2014-04-01

... allocable to shares owned by nonmembers has no effect on the basis of their shares). Alternatively, if P... not apply to determine P's basis in T's stock. Therefore, P's basis in T's stock is $100. (h... corporation (P) succeeds another corporation (T) under the principles of § 1.1502-75(d) (2) or (3) as the...

26 CFR 1.1502-31 - Stock basis after a group structure change.

Code of Federal Regulations, 2011 CFR

2011-04-01

... allocable to shares owned by nonmembers has no effect on the basis of their shares). Alternatively, if P... not apply to determine P's basis in T's stock. Therefore, P's basis in T's stock is $100. (h... corporation (P) succeeds another corporation (T) under the principles of § 1.1502-75(d) (2) or (3) as the...

26 CFR 1.1502-31 - Stock basis after a group structure change.

Code of Federal Regulations, 2012 CFR

2012-04-01

... allocable to shares owned by nonmembers has no effect on the basis of their shares). Alternatively, if P... not apply to determine P's basis in T's stock. Therefore, P's basis in T's stock is $100. (h... corporation (P) succeeds another corporation (T) under the principles of § 1.1502-75(d) (2) or (3) as the...

Effect of Rolling on High-Cycle Fatigue and Fracture of an Al - Mg - Sc Alloy

NASA Astrophysics Data System (ADS)

Zhemchuzhnikova, D. A.; Petrov, A. P.; Eremeev, N. V.; Eremeev, V. V.; Kaibyshev, R. O.

2016-07-01

The tensile strength and fatigue properties of alloy 1575 of the Al - Mg - Sc system are studied after hot deformation (at 360°C) and subsequent cold rolling with different reduction ratios. The effect of the deformed structure on the properties and mechanisms of fracture of the alloy under cyclic tests is determined.

Determination of sugars composition in abscission zone of oil palm fruit

NASA Astrophysics Data System (ADS)

Thang, Y. M.; Ariffin, A. A.; Appleton, D. R.; Asis, A. J.; Mokhtar, M. N.; Yunus, R.

2017-06-01

Fresh oil palm fruit bunches (FFB) arriving at a palm oil mill are graded manually and randomly for ripeness classification by counting the number of empty fruit sockets (EFS) found in each bunch before processing. FFBs with at least ten EFS are classified as ripe bunch, FFBs with less than ten EFS are classified as under-ripe, while bunches without any EFS are classified as unripe. The aim of the present study is to determine the composition of sugars in the abscission of these three groups of FFBs by monitoring their sugars composition. The bunches were grouped according to the number of empty fruit sockets: (i) nil; (ii) 1-9; (iii) ≥10 as unripe, under-ripe and ripe bunches, respectively. Non-structural, structural and water-soluble sugars extracted from the abscission zone were analyzed. The principal component analysis (PCA) based on various sugars compositions revealed some natural clustering among the samples. Bunches with more than one empty fruit sockets were distinguished from the others using glucose, sucrose and oligomers. In conclusion, analysis of sugars composition of the abscission zone could potentially be used as a chemical marker to differentiate those bunches at different stages of ripeness.

The legal and scientific basis for FDA's assertion of jurisdiction over cigarettes and smokeless tobacco.

PubMed

Kessler, D A; Barnett, P S; Witt, A; Zeller, M R; Mande, J R; Schultz, W B

1997-02-05

On August 28, 1996, the US Food and Drug Administration (FDA) asserted jurisdiction over cigarettes and smokeless tobacco under the Federal Food, Drug, and Cosmetic Act. Under this Act, a product is a "drug" or "device" subject to FDA jurisdiction if it is "intended to affect the structure or any function of the body." The FDA determined that nicotine in cigarettes and smokeless tobacco does "affect the structure or any function of the body" because nicotine causes addiction and other pharmacological effects. The FDA then determined that these pharmacological effects are "intended" because (1) a scientific consensus has emerged that nicotine is addictive; (2) recent studies have shown that most consumers use cigarettes and smokeless tobacco for pharmacological purposes, including satisfying their addiction to nicotine; and (3) newly disclosed evidence from the tobacco manufacturers has revealed that the manufacturers know that nicotine causes pharmacological effects, including addiction, and design their products to provide pharmacologically active doses of nicotine. The FDA thus concluded that cigarettes and smokeless tobacco are subject to FDA jurisdiction because they contain a "drug," nicotine, and a "device" for delivering this drug to the body.

Rapid Aeroelastic Analysis of Blade Flutter in Turbomachines

NASA Technical Reports Server (NTRS)

Trudell, J. J.; Mehmed, O.; Stefko, G. L.; Bakhle, M. A.; Reddy, T. S. R.; Montgomery, M.; Verdon, J.

2006-01-01

The LINFLUX-AE computer code predicts flutter and forced responses of blades and vanes in turbomachines under subsonic, transonic, and supersonic flow conditions. The code solves the Euler equations of unsteady flow in a blade passage under the assumption that the blades vibrate harmonically at small amplitudes. The steady-state nonlinear Euler equations are solved by a separate program, then equations for unsteady flow components are obtained through linearization around the steady-state solution. A structural-dynamics analysis (see figure) is performed to determine the frequencies and mode shapes of blade vibrations, a preprocessor interpolates mode shapes from the structural-dynamics mesh onto the LINFLUX computational-fluid-dynamics mesh, and an interface code is used to convert the steady-state flow solution to a form required by LINFLUX. Then LINFLUX solves the linearized equations in the frequency domain to calculate the unsteady aerodynamic pressure distribution for a given vibration mode, frequency, and interblade phase angle. A post-processor uses the unsteady pressures to calculate generalized aerodynamic forces, response amplitudes, and eigenvalues (which determine the flutter frequency and damping). In comparison with the TURBO-AE aeroelastic-analysis code, which solves the equations in the time domain, LINFLUX-AE is 6 to 7 times faster.

On decoupling of volatility smile and term structure in inverse option pricing

NASA Astrophysics Data System (ADS)

Egger, Herbert; Hein, Torsten; Hofmann, Bernd

2006-08-01

Correct pricing of options and other financial derivatives is of great importance to financial markets and one of the key subjects of mathematical finance. Usually, parameters specifying the underlying stochastic model are not directly observable, but have to be determined indirectly from observable quantities. The identification of local volatility surfaces from market data of European vanilla options is one very important example of this type. As with many other parameter identification problems, the reconstruction of local volatility surfaces is ill-posed, and reasonable results can only be achieved via regularization methods. Moreover, due to the sparsity of data, the local volatility is not uniquely determined, but depends strongly on the kind of regularization norm used and a good a priori guess for the parameter. By assuming a multiplicative structure for the local volatility, which is motivated by the specific data situation, the inverse problem can be decomposed into two separate sub-problems. This removes part of the non-uniqueness and allows us to establish convergence and convergence rates under weak assumptions. Additionally, a numerical solution of the two sub-problems is much cheaper than that of the overall identification problem. The theoretical results are illustrated by numerical tests.

Sum Frequency Generation Vibrational Spectroscopy Studies on ModelPeptide Adsorption at the Hydrophobic Solid-Water and HydrophilicSolid-Water Interfaces

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

York, Roger L.

2007-01-01

Sum frequency generation (SFG) vibrational spectroscopy has been used to study the interfacial structure of several polypeptides and amino acids adsorbed to hydrophobic and hydrophilic surfaces under a variety of experimental conditions. Peptide sequence, peptide chain length, peptide hydrophobicity, peptide side-chain type, surface hydrophobicity, and solution ionic strength all affect an adsorbed peptide's interfacial structure. Herein, it is demonstrated that with the choice of simple, model peptides and amino acids, surface specific SFG vibrational spectroscopy can be a powerful tool to elucidate the interfacial structure of these adsorbates. Herein, four experiments are described. In one, a series of isosequential amphiphilicmore » peptides are synthesized and studied when adsorbed to both hydrophobic and hydrophilic surfaces. On hydrophobic surfaces of deuterated polystyrene, it was determined that the hydrophobic part of the peptide is ordered at the solid-liquid interface, while the hydrophilic part of the peptide appears to have a random orientation at this interface. On a hydrophilic surface of silica, it was determined that an ordered peptide was only observed if a peptide had stable secondary structure in solution. In another experiment, the interfacial structure of a model amphiphilic peptide was studied as a function of the ionic strength of the solution, a parameter that could change the peptide's secondary structure in solution. It was determined that on a hydrophobic surface, the peptide's interfacial structure was independent of its structure in solution. This was in contrast to the adsorbed structure on a hydrophilic surface, where the peptide's interfacial structure showed a strong dependence on its solution secondary structure. In a third experiment, the SFG spectra of lysine and proline amino acids on both hydrophobic and hydrophilic surfaces were obtained by using a different experimental geometry that increases the SFG signal. Upon comparison of these spectra to the SFG spectra of interfacial polylysine and polyproline it was determined that the interfacial structure of a peptide is strongly dependent on its chain length. Lastly, SFG spectroscopy has been extended to the Amide I vibrational mode of a peptide (which is sensitive to peptide secondary structure) by building a new optical parametric amplifier based on lithium thioindate. Evidence is presented that suggests that the interfacial secondary structure of a peptide can be perturbed by a surface.« less

The synoptic maps of Br from HMI observations

NASA Astrophysics Data System (ADS)

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

2012-03-01

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

Structural, optical and magnetic studies of CuFe2O4, MgFe2O4 and ZnFe2O4 nanoparticles prepared by hydrothermal/solvothermal method

NASA Astrophysics Data System (ADS)

Kurian, Jessyamma; Mathew, M. Jacob

2018-04-01

In this paper we report the structural, optical and magnetic studies of three spinel ferrites namely CuFe2O4, MgFe2O4 and ZnFe2O4 prepared in an autoclave under the same physical conditions but with two different liquid medium and different surfactant. We use water as the medium and trisodium citrate as the surfactant for one method (Hydrothermal method) and ethylene glycol as the medium and poly ethylene glycol as the surfactant for the second method (solvothermal method). The phase identification and structural characterization are done using XRD and morphological studies are carried out by TEM. Cubical and porous spherical morphologies are obtained for hydrothermal and solvothermal process respectively without any impurity phase. The optical studies are carried out using FTIR and UV-Vis reflectance spectra. In order to elucidate the nonlinear optical behaviour of the prepared nanomaterial, open aperture z-scan technique is used. From the fitted z-scan curves nonlinear absorption coefficient and the saturation intensity are determined. The magnetic characterization of the samples is performed at room temperature using vibrating sample magnetometer measurements. The M-H curves obtained are fitted using theoretical equation and the different components of magnetization are determined. Nanoparticles with high saturation magnetization are obtained for MgFe2O4 and ZnFe2O4 prepared under solvothermal reaction. The magnetic hyperfine parameters and the cation distribution of the prepared materials are determined using room temperature Mössbauer spectroscopy. The fitted spectra reveal the difference in the magnetic hyperfine parameters owing to the change in size and morphology.

Creep and Environmental Durability of EBC/CMCs Under Imposed Thermal Gradient Conditions

NASA Technical Reports Server (NTRS)

Appleby, Matthew; Morscher, Gregory N.; Zhu, Dongming

2013-01-01

Interest in SiC fiber-reinforced SiC ceramic matrix composite (CMC) environmental barrier coating (EBC) systems for use in high temperature structural applications has prompted the need for characterization of material strength and creep performance under complex aerospace turbine engine environments. Stress-rupture tests have been performed on SiC/SiC composites systems, with varying fiber types and coating schemes to demonstrate material behavior under isothermal conditions. Further testing was conducted under exposure to thermal stress gradients to determine the effect on creep resistance and material durability. In order to understand the associated damage mechanisms, emphasis is placed on experimental techniques as well as implementation of non-destructive evaluation; including electrical resistivity monitoring. The influence of environmental and loading conditions on life-limiting material properties is shown.

Environmental Durability and Stress Rupture of EBC/CMCs

NASA Technical Reports Server (NTRS)

Appleby, Matthew; Morscher, Gregory N.; Zhu, Dongming

2012-01-01

This research focuses on the strength and creep performance of SiC fiber-reinforced SiC ceramic matrix composite (CMC) environmental barrier coating (EBC) systems under complex simulated engine environments. Tensile-strength and stress-rupture testing was conducted to illustrate the material properties under isothermal and thermal gradient conditions. To determine material durability, further testing was conducted under exposure to thermal cycling, thermal gradients and simulated combustion environments. Emphasis is placed on experimental techniques as well as implementation of non-destructive evaluation, including modal acoustic emission and electrical resistivity monitoring, to characterize strength degradation and damage mechanisms. Currently, little is known about the behavior of EBC-CMCs under these conditions; consequently, this work will prove invaluable in the development of structural components for use in high temperature applications.

Environmental Degradation of Materials: Surface Chemistry Related to Stress Corrosion Cracking

NASA Technical Reports Server (NTRS)

Schwarz, J. A.

1985-01-01

Parallel experiments have been performed in order to develop a comprehensive model for stress cracking (SCC) in structural materials. The central objective is to determine the relationship between the activity and selectivity of the microstructure of structural materials to their dissolution kinetics and experimentally measured SCC kinetics. Zinc was chosen as a prototype metal system. The SCC behavior of two oriented single-crystal disks of zinc in a chromic oxide/sodium sulfate solution (Palmerton solution) were determined. It was found that: (1) the dissolution rate is strongly (hkil)-dependent and proportional to the exposure time in the aggressive environment; and (2) a specific slip system is selectively active to dissolution under applied stress and this slip line controls crack initiation and propagation. As a precursor to potential microgrvity experiments, electrophoretic mobility measurements of zinc particles were obtained in solutions of sodium sulfate (0.0033 M) with concentrations of dissolved oxygen from 2 to 8 ppm. The equilibrium distribution of exposed oriented planes as well as their correlation will determine the particle mobility.

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.