Constraining modified theories of gravity with the galaxy bispectrum

NASA Astrophysics Data System (ADS)

Yamauchi, Daisuke; Yokoyama, Shuichiro; Tashiro, Hiroyuki

2017-12-01

We explore the use of the galaxy bispectrum induced by the nonlinear gravitational evolution as a possible probe to test general scalar-tensor theories with second-order equations of motion. We find that time dependence of the leading second-order kernel is approximately characterized by one parameter, the second-order index, which is expected to trace the higher-order growth history of the Universe. We show that our new parameter can significantly carry new information about the nonlinear growth of structure. We forecast future constraints on the second-order index as well as the equation-of-state parameter and the growth index.

High-order dynamic modeling and parameter identification of structural discontinuities in Timoshenko beams by using reflection coefficients

NASA Astrophysics Data System (ADS)

Fan, Qiang; Huang, Zhenyu; Zhang, Bing; Chen, Dayue

2013-02-01

Properties of discontinuities, such as bolt joints and cracks in the waveguide structures, are difficult to evaluate by either analytical or numerical methods due to the complexity and uncertainty of the discontinuities. In this paper, the discontinuity in a Timoshenko beam is modeled with high-order parameters and then these parameters are identified by using reflection coefficients at the discontinuity. The high-order model is composed of several one-order sub-models in series and each sub-model consists of inertia, stiffness and damping components in parallel. The order of the discontinuity model is determined based on the characteristics of the reflection coefficient curve and the accuracy requirement of the dynamic modeling. The model parameters are identified through the least-square fitting iteration method, of which the undetermined model parameters are updated in iteration to fit the dynamic reflection coefficient curve with the wave-based one. By using the spectral super-element method (SSEM), simulation cases, including one-order discontinuities on infinite- and finite-beams and a two-order discontinuity on an infinite beam, were employed to evaluate both the accuracy of the discontinuity model and the effectiveness of the identification method. For practical considerations, effects of measurement noise on the discontinuity parameter identification are investigated by adding different levels of noise to the simulated data. The simulation results were then validated by the corresponding experiments. Both the simulation and experimental results show that (1) the one-order discontinuities can be identified accurately with the maximum errors of 6.8% and 8.7%, respectively; (2) and the high-order discontinuities can be identified with the maximum errors of 15.8% and 16.2%, respectively; and (3) the high-order model can predict the complex discontinuity much more accurately than the one-order discontinuity model.

Octahedral tilting instabilities in inorganic halide perovskites

NASA Astrophysics Data System (ADS)

Bechtel, Jonathon S.; Van der Ven, Anton

2018-02-01

Dynamic instabilities, stabilized by anharmonic interactions in cubic and tetragonal halide perovskites at high temperature, play a role in the electronic structure and optoelectronic properties of halide perovskites. In particular, inorganic and hybrid perovskite materials undergo structural phase transitions associated with octahedral tilts of the metal-halide octahedra. We investigate the structural instabilities present in inorganic Cs M X3 perovskites with Pb or Sn on the metal site and Br or I on the X site. Defining primary order parameters in terms of symmetry-adapted collective displacement modes and secondary order parameters in terms of symmetrized Hencky strain components, we unravel the coupling between octahedral tilt modes and macroscopic strains as well as the role of A -site displacements in perovskite phase stability. Symmetry-allowed secondary strain order parameters are enumerated for the 14 unique perovskite tilt systems. Using first-principles calculations to explore the Born-Oppenheimer energy surface in terms of symmetrized order parameters, we find coupling between octahedral tilting and A -site displacements is necessary to stabilize P n m a ground states. Additionally, we show that the relative stability of an inorganic halide perovskite tilt system correlates with the volume decrease from the high-symmetry cubic phase to the low-symmetry distorted phase.

Discovering local order parameters in liquid water using machine learning

NASA Astrophysics Data System (ADS)

Soto, Adrian; Lu, Deyu; Yoo, Shinjae; Fernandez-Serra, Marivi

The local arrangement of water molecules in liquid phase is still being discussed and questioned. The prevailing view is that water is composed of a mixture of two structurally different liquids. One of the main challenges has been to find order parameters that are able to discriminate the complex structures of these distinct molecular environments. Several local order parameters have been proposed and studied in all sorts of atomistic simulations of liquid water but, to date, none has been able to capture the predicted dual character. This presents an ideal problem to treat with methods capable of unveiling information from complex data. In this talk we will discuss how local order parameters can be constructed from molecular dynamics trajectories by using machine learning and other related techniques. Work was partially supported by DOE Award No. DE-FG02-09ER16052, by DOE Early Career Award No. DE-SC0003871, by BNL LDRD 16-039 project and BNL Contract No. DE-SC0012704.

Molecular theory of smectic ordering in liquid crystals with nanoscale segregation of different molecular fragments

NASA Astrophysics Data System (ADS)

Gorkunov, M. V.; Osipov, M. A.; Kapernaum, N.; Nonnenmacher, D.; Giesselmann, F.

2011-11-01

A molecular statistical theory of the smectic A phase is developed taking into account specific interactions between different molecular fragments which enables one to describe different microscopic scenario of the transition into the smectic phase. The effects of nanoscale segregation are described using molecular models with different combinations of attractive and repulsive sites. These models have been used to calculate numerically coefficients in the mean filed potential as functions of molecular model parameters and the period of the smectic structure. The same coefficients are calculated also for a conventional smectic with standard Gay-Berne interaction potential which does not promote the segregation. The free energy is minimized numerically to calculate the order parameters of the smectic A phases and to study the nature of the smectic transition in both systems. It has been found that in conventional materials the smectic order can be stabilized only when the orientational order is sufficiently high, In contrast, in materials with nanosegregation the smectic order develops mainly in the form of the orientational-translational wave while the nematic order parameter remains relatively small. Microscopic mechanisms of smectic ordering in both systems are discussed in detail, and the results for smectic order parameters are compared with experimental data for materials of various molecular structure.

Elastic and anelastic relaxations associated with the incommensurate structure of Pr0.48Ca0.52MnO3

NASA Astrophysics Data System (ADS)

Carpenter, Michael A.; Howard, Christopher J.; McKnight, Ruth E. A.; Migliori, Albert; Betts, Jon B.; Fanelli, Victor R.

2010-10-01

The elastic and anelastic properties of a polycrystalline sample of Pr0.48Ca0.52MnO3 have been investigated by resonant ultrasound spectroscopy, as a function of temperature (10-1130 K) and magnetic field strength (0-15 T). Marked softening of the shear modulus as the Pnma↔incommensurate phase transition at ˜235K in zero field is approached from either side is consistent with pseudoproper ferroelastic character, driven by an order parameter with Γ3+ symmetry associated with Jahn-Teller ordering. This is accompanied by an increase in attenuation just below the transition point. The attenuation remains relatively high down to ˜80K , where there is a distinct Debye peak. It is attributed to coupling of shear strain with the Γ3+ order parameter which, in turn, controls the repeat distance of the incommensurate structure. Kinetic data extracted from the Debye peak suggest that the rate-controlling process could be related to migration of polarons. Elastic softening and stiffening as a function of magnetic field at constant temperatures between 177 and ˜225K closely resembles the behavior as a function of temperature at 0, 5, and 10 T and is consistent with thermodynamically continuous behavior for the phase transition in both cases. This overall pattern can be rationalized in terms of linear/quadratic coupling between the Γ3+ order parameter and an order parameter with Σ1 or Σ2 symmetry. It is also consistent with a dominant role for spontaneous strains in determining the strength of coupling, evolution of the incommensurate microstructure, and equilibrium evolution of the Jahn-Teller ordered structure through multicomponent order-parameter space.

Electrostatic and structural similarity of classical and non-classical lactam compounds

NASA Astrophysics Data System (ADS)

Coll, Miguel; Frau, Juan; Vilanova, Bartolomé; Donoso, Josefa; Muñoz, Francisco

2001-09-01

Various electrostatic and structural parameters for a series of classical and non-classical β-lactams were determined and compared in order to ascertain whether some specific β-lactams possess antibacterial or β-lactamase inhibitory properties. The electrostatic parameters obtained, based on the Distributed Multipole Analysis (DMA) of high-quality wavefunctions for the studied structures, suggest that some non-classical β-lactams effectively inhibit the action of β-lactamases. As shown in this work, such electrostatic parameters provide much more reliable information about the antibacterial and inhibitory properties of β-lactams than do structural parameters.

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

Ortoleva, Peter J.

Illustrative embodiments of systems and methods for the deductive multiscale simulation of macromolecules are disclosed. In one illustrative embodiment, a deductive multiscale simulation method may include (i) constructing a set of order parameters that model one or more structural characteristics of a macromolecule, (ii) simulating an ensemble of atomistic configurations for the macromolecule using instantaneous values of the set of order parameters, (iii) simulating thermal-average forces and diffusivities for the ensemble of atomistic configurations, and (iv) evolving the set of order parameters via Langevin dynamics using the thermal-average forces and diffusivities.

Liquid crystals of carbon nanotubes and graphene.

PubMed

Zakri, Cécile; Blanc, Christophe; Grelet, Eric; Zamora-Ledezma, Camilo; Puech, Nicolas; Anglaret, Eric; Poulin, Philippe

2013-04-13

Liquid crystal ordering is an opportunity to develop novel materials and applications with spontaneously aligned nanotubes or graphene particles. Nevertheless, achieving high orientational order parameter and large monodomains remains a challenge. In addition, our restricted knowledge of the structure of the currently available materials is a limitation for fundamental studies and future applications. This paper presents recent methodologies that have been developed to achieve large monodomains of nematic liquid crystals. These allow quantification and increase of their order parameters. Nematic ordering provides an efficient way to prepare conductive films that exhibit anisotropic properties. In particular, it is shown how the electrical conductivity anisotropy increases with the order parameter of the nematic liquid crystal. The order parameter can be tuned by controlling the length and entanglement of the nanotubes. In the second part of the paper, recent results on graphene liquid crystals are reported. The possibility to obtain water-based liquid crystals stabilized by surfactant molecules is demonstrated. Structural and thermodynamic characterizations provide indirect but statistical information on the dimensions of the graphene flakes. From a general point of view, this work presents experimental approaches to optimize the use of nanocarbons as liquid crystals and provides new methodologies for the still challenging characterization of such materials.

Magnetostructural coupling behavior at the ferromagnetic transition in double-perovskite S r2FeMo O6

NASA Astrophysics Data System (ADS)

Yang, Dexin; Harrison, Richard J.; Schiemer, Jason A.; Lampronti, Giulio I.; Liu, Xueyin; Zhang, Fenghua; Ding, Hao; Liu, Yan'gai; Carpenter, Michael A.

2016-01-01

The ordered double-perovskite S r2FeMo O6 (SFMO) possesses remarkable room-temperature low-field colossal magnetoresistivity and transport properties which are related, at least in part, to combined structural and magnetic instabilities that are responsible for a cubic-tetragonal phase transition near 420 K. A formal strain analysis combined with measurements of elastic properties from resonant ultrasound spectroscopy reveal a system with weak biquadratic coupling between two order parameters belonging to Γ4+ and m Γ4+ of parent space group F m 3 ¯m . The observed softening of the shear modulus by ˜50% is due to the classical effects of strain/order parameter coupling at an improper ferroelastic (Γ4+) transition which is second order in character, while the ferromagnetic order parameter (m Γ4+ ) couples only with volume strain. The influence of a third order parameter, for ordering of Fe and Mo on crystallographic B sites, is to change the strength of coupling between the Γ4+ order parameter and the tetragonal shear strain due to the influence of changes in local strain heterogeneity at a unit cell scale. High anelastic loss below the transition point reveals the presence of mobile ferroelastic twin walls which become pinned by oxygen vacancies in a temperature interval near 340 K. The twin walls must be both ferroelastic and ferromagnetic, but due to the weak coupling between the magnetic and structural order parameters it should be possible to pull them apart with a weak magnetic field. These insights into the role of strain coupling and relaxational effects in a system with only weak coupling between three order parameters allow rationalization and prediction of how static and dynamic properties of the material might be tuned in thin film form by choice of strain contrast with a substrate.

Analysis of the Defect Structure of B2 Feal Alloys

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Ferrante, John; Noebe, Ronald D.; Amador, Carlos

1995-01-01

The Bozzolo, Ferrante and Smith (BFS) method for alloys is applied to the study of the defect structure of B2 FeAI alloys. First-principles Linear Muffin Tin Orbital calculations are used to determine the input parameters to the BFS method used in this work. The calculations successfully determine the phase field of the B2 structure, as well as the dependence with composition of the lattice parameter. Finally, the method is used to perform 'static' simulations where instead of determining the ground state configuration of the alloy with a certain concentration of vacancies, a large number of candidate ordered structures are studied and compared, in order to determine not only the lowest energy configurations but other possible metastable states as well. The results provide a description of the defect structure consistent with available experimental data. The simplicity of the BFS method also allows for a simple explanation of some of the essential features found in the concentration dependence of the heat of formation, lattice parameter and the defect structure.

The Ramachandran Number: An Order Parameter for Protein Geometry

DOE PAGES

Mannige, Ranjan V.; Kundu, Joyjit; Whitelam, Stephen; ...

2016-08-04

Three-dimensional protein structures usually contain regions of local order, called secondary structure, such as α-helices and β-sheets. Secondary structure is characterized by the local rotational state of the protein backbone, quantified by two dihedral angles called Øand Ψ. Particular types of secondary structure can generally be described by a single (diffuse) location on a two-dimensional plot drawn in the space of the angles Ø andΨ, called a Ramachandran plot. By contrast, a recently-discovered nanomaterial made from peptoids, structural isomers of peptides, displays a secondary-structure motif corresponding to two regions on the Ramachandran plot [Mannige et al., Nature 526, 415 (2015)].more » In order to describe such 'higher-order' secondary structure in a compact way we introduce here a means of describing regions on the Ramachandran plot in terms of a single Ramachandran number, R, which is a structurally meaningful combination of Ø andΨ. We show that the potential applications of R are numerous: it can be used to describe the geometric content of protein structures, and can be used to draw diagrams that reveal, at a glance, the frequency of occurrence of regular secondary structures and disordered regions in large protein datasets. We propose that R might be used as an order parameter for protein geometry for a wide range of applications.« less

Band Structure Engineering of Cs2AgBiBr6 Perovskite through Order-Disordered Transition: A First-Principle Study.

PubMed

Yang, Jingxiu; Zhang, Peng; Wei, Su-Huai

2018-01-04

Cs 2 AgBiBr 6 was proposed as one of the inorganic, stable, and nontoxic replacements of the methylammonium lead halides (CH 3 NH 3 PbI 3 , which is currently considered as one of the most promising light-harvesting material for solar cells). However, the wide indirect band gap of Cs 2 AgBiBr 6 suggests that its application in photovoltaics is limited. Using the first-principle calculation, we show that by controlling the ordering parameter at the mixed sublattice, the band gap of Cs 2 AgBiBr 6 can vary continuously from a wide indirect band gap of 1.93 eV for the fully ordered double-perovskite structure to a small pseudodirect band gap of 0.44 eV for the fully random alloy. Therefore, one can achieve better light absorption simply by controlling the growth temperature and thus the ordering parameters and band gaps. We also show that controlled doping in Cs 2 AgBiBr 6 can change the energy difference between ordered and disordered Cs 2 AgBiBr 6 , thus providing further control of the ordering parameters and the band gaps. Our study, therefore, provides a novel approach to carry out band structure engineering in the mixed perovskites for optoelectronic applications.

Assessing local structure motifs using order parameters for motif recognition, interstitial identification, and diffusion path characterization

NASA Astrophysics Data System (ADS)

Zimmermann, Nils E. R.; Horton, Matthew K.; Jain, Anubhav; Haranczyk, Maciej

2017-11-01

Structure-property relationships form the basis of many design rules in materials science, including synthesizability and long-term stability of catalysts, control of electrical and optoelectronic behavior in semiconductors as well as the capacity of and transport properties in cathode materials for rechargeable batteries. The immediate atomic environments (i.e., the first coordination shells) of a few atomic sites are often a key factor in achieving a desired property. Some of the most frequently encountered coordination patterns are tetrahedra, octahedra, body and face-centered cubic as well as hexagonal closed packed-like environments. Here, we showcase the usefulness of local order parameters to identify these basic structural motifs in inorganic solid materials by developing classification criteria. We introduce a systematic testing framework, the Einstein crystal test rig, that probes the response of order parameters to distortions in perfect motifs to validate our approach. Subsequently, we highlight three important application cases. First, we map basic crystal structure information of a large materials database in an intuitive manner by screening the Materials Project (MP) database (61,422 compounds) for element-specific motif distributions. Second, we use the structure-motif recognition capabilities to automatically find interstitials in metals, semiconductor, and insulator materials. Our Interstitialcy Finding Tool (InFiT) facilitates high-throughput screenings of defect properties. Third, the order parameters are reliable and compact quantitative structure descriptors for characterizing diffusion hops of intercalants as our example of magnesium in MnO2-spinel indicates. Finally, the tools developed in our work are readily and freely available as software implementations in the pymatgen library, and we expect them to be further applied to machine-learning approaches for emerging applications in materials science.

Intralayer magnetic ordering in Ge/Mn digital alloys

NASA Astrophysics Data System (ADS)

Otrokov, M. M.; Ernst, A.; Ostanin, S.; Fischer, G.; Buczek, P.; Sandratskii, L. M.; Hergert, W.; Mertig, I.; Kuznetsov, V. M.; Chulkov, E. V.

2011-04-01

We present a first-principles investigation of the electronic properties of Ge/Mn digital alloys obtained by the insertion of Mn monolayers in the Ge host. The main attention is devoted to the study of the magnetic properties of the Mn layers for various types of ordering of the Mn atoms. Depending on the type of Mn position three different structures are considered: substitutional, interstitial, and combined substitutional-interstitial. In all three cases numerical structural relaxation of the atomic positions has been performed. We find that the intralayer exchange parameters depend strongly on the crystal structure. For the substitutional and interstitial types of structure the stable magnetic order was found to be ferromagnetic. For the mixed substitutional-interstitial structure the ferromagnetic configuration appears unstable and a complex ferrimagnetic structure forms. The spin-wave excitations are calculated within the Heisenberg model. The critical temperatures of the magnetic phase transitions are determined using Monte Carlo simulations with interatomic exchange parameters obtained for two different magnetic reference states: a ferromagnetic and a disordered local moment state.

Field-induced spin-density wave beyond hidden order in URu2Si2

NASA Astrophysics Data System (ADS)

Knafo, W.; Duc, F.; Bourdarot, F.; Kuwahara, K.; Nojiri, H.; Aoki, D.; Billette, J.; Frings, P.; Tonon, X.; Lelièvre-Berna, E.; Flouquet, J.; Regnault, L.-P.

2016-10-01

URu2Si2 is one of the most enigmatic strongly correlated electron systems and offers a fertile testing ground for new concepts in condensed matter science. In spite of >30 years of intense research, no consensus on the order parameter of its low-temperature hidden-order phase exists. A strong magnetic field transforms the hidden order into magnetically ordered phases, whose order parameter has also been defying experimental observation. Here, thanks to neutron diffraction under pulsed magnetic fields up to 40 T, we identify the field-induced phases of URu2Si2 as a spin-density-wave state. The transition to the spin-density wave represents a unique touchstone for understanding the hidden-order phase. An intimate relationship between this magnetic structure, the magnetic fluctuations and the Fermi surface is emphasized, calling for dedicated band-structure calculations.

The role played by self-orientational properties in nematics of colloids with molecules axially symmetric.

PubMed

Alarcón-Waess, O

2010-04-14

The self-orientational structure factor as well as the short-time self-orientational diffusion coefficient is computed for colloids composed by nonspherical molecules. To compute the short-time dynamics the hydrodynamic interactions are not taken into account. The hard molecules with at least one symmetry axis considered are: rods, spherocylinders, and tetragonal parallelepipeds. Because both orientational properties in study are written in terms of the second and fourth order parameters, these automatically hold the features of the order parameters. That is, they present a discontinuity for first order transitions, determining in this way the spinodal line. In order to analyze the nematic phase only, we choose the appropriate values for the representative quantities that characterize the molecules. Different formalisms are used to compute the structural properties: de Gennes-Landau approach, Smoluchowski equation and computer simulations. Some of the necessary inputs are taken from literature. Our results show that the self-orientational properties play an important role in the characterization and the localization of axially symmetric phases. While the self-structure decreases throughout the nematics, the short-time self-diffusion does not decrease but rather increases. We study the evolution of the second and fourth order parameters; we find different responses for axial and biaxial nematics, predicting the possibility of a biaxial nematics in tetragonal parallelepiped molecules. By considering the second order in the axial-biaxial phase transition, with the support of the self-orientational structure factor, we are able to propose the density at which this occurs. The short-time dynamics is able to predict a different value in the axial and the biaxial phases. Because the different behavior of the fourth order parameter, the diffusion coefficient is lower for a biaxial phase than for an axial one. Therefore the self-structure factor is able to localize continuous phase transitions involving axially symmetric phases and the short-time self-orientational diffusion is able to distinguish the ordered phase by considering the degree of alignment, that is, axial or biaxial.

Taylor expansion of luminosity distance in Szekeres cosmological models: effects of local structures evolution on cosmographic parameters

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

Villani, Mattia, E-mail: villani@fi.infn.it

2014-06-01

We consider the Goode-Wainwright representation of the Szekeres cosmological models and calculate the Taylor expansion of the luminosity distance in order to study the effects of the inhomogeneities on cosmographic parameters. Without making a particular choice for the arbitrary functions defining the metric, we Taylor expand up to the second order in redshift for Family I and up to the third order for Family II Szekeres metrics under the hypotesis, based on observation, that local structure formation is over. In a conservative fashion, we also allow for the existence of a non null cosmological constant.

Sustainability of transport structures - some aspects of the nonlinear reliability assessment

NASA Astrophysics Data System (ADS)

Pukl, Radomír; Sajdlová, Tereza; Strauss, Alfred; Lehký, David; Novák, Drahomír

2017-09-01

Efficient techniques for both nonlinear numerical analysis of concrete structures and advanced stochastic simulation methods have been combined in order to offer an advanced tool for assessment of realistic behaviour, failure and safety assessment of transport structures. The utilized approach is based on randomization of the non-linear finite element analysis of the structural models. Degradation aspects such as carbonation of concrete can be accounted in order predict durability of the investigated structure and its sustainability. Results can serve as a rational basis for the performance and sustainability assessment based on advanced nonlinear computer analysis of the structures of transport infrastructure such as bridges or tunnels. In the stochastic simulation the input material parameters obtained from material tests including their randomness and uncertainty are represented as random variables or fields. Appropriate identification of material parameters is crucial for the virtual failure modelling of structures and structural elements. Inverse analysis using artificial neural networks and virtual stochastic simulations approach is applied to determine the fracture mechanical parameters of the structural material and its numerical model. Structural response, reliability and sustainability have been investigated on different types of transport structures made from various materials using the above mentioned methodology and tools.

Controlling flexible structures with second order actuator dynamics

NASA Technical Reports Server (NTRS)

Inman, Daniel J.; Umland, Jeffrey W.; Bellos, John

1989-01-01

The control of flexible structures for those systems with actuators that are modeled by second order dynamics is examined. Two modeling approaches are investigated. First a stability and performance analysis is performed using a low order finite dimensional model of the structure. Secondly, a continuum model of the flexible structure to be controlled, coupled with lumped parameter second order dynamic models of the actuators performing the control is used. This model is appropriate in the modeling of the control of a flexible panel by proof-mass actuators as well as other beam, plate and shell like structural numbers. The model is verified with experimental measurements.

Plasmonic complex fluids of nematiclike and helicoidal self-assemblies of gold nanorods with a negative order parameter.

PubMed

Liu, Qingkun; Senyuk, Bohdan; Tang, Jianwei; Lee, Taewoo; Qian, Jun; He, Sailing; Smalyukh, Ivan I

2012-08-24

We describe a soft matter system of self-organized oblate micelles and plasmonic gold nanorods that exhibit a negative orientational order parameter. Because of anisotropic surface anchoring interactions, colloidal gold nanorods tend to align perpendicular to the director describing the average orientation of normals to the discoidal micelles. Helicoidal structures of highly concentrated nanorods with a negative order parameter are realized by adding a chiral additive and are further controlled by means of confinement and mechanical stress. Polarization-sensitive absorption, scattering, and two-photon luminescence are used to characterize orientations and spatial distributions of nanorods. Self-alignment and effective-medium optical properties of these hybrid inorganic-organic complex fluids match predictions of a simple model based on anisotropic surface anchoring interactions of nanorods with the structured host medium.

Nodal gap structure and order parameter symmetry of the unconventional superconductor UPt₃

DOE PAGES

Gannon, W. J.; Halperin, W. P.; Rastovski, C.; ...

2015-02-01

Spanning a broad range of physical systems, complex symmetry breaking is widely recognized as a hallmark of competing interactions. This is exemplified in superfluid ³He which has multiple thermodynamic phases with spin and orbital quantum numbers S = 1 and L = 1, that emerge on cooling from a nearly ferromagnetic Fermi liquid. The heavy fermion compound UPt₃ exhibits similar behavior clearly manifest in its multiple superconducting phases. However, consensus as to its order parameter symmetry has remained elusive. Our small angle neutron scattering measurements indicate a linear temperature dependence of the London penetration depth characteristic of nodal structure ofmore » the order parameter. Our theoretical analysis is consistent with assignment of its symmetry to an L = 3 odd parity state for which one of the three thermodynamic phases in non-zero magnetic field is chiral.« less

Nodal gap structure and order parameter symmetry of the unconventional superconductor UPt₃

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

Gannon, W. J.; Halperin, W. P.; Rastovski, C.

Spanning a broad range of physical systems, complex symmetry breaking is widely recognized as a hallmark of competing interactions. This is exemplified in superfluid ³He which has multiple thermodynamic phases with spin and orbital quantum numbers S = 1 and L = 1, that emerge on cooling from a nearly ferromagnetic Fermi liquid. The heavy fermion compound UPt₃ exhibits similar behavior clearly manifest in its multiple superconducting phases. However, consensus as to its order parameter symmetry has remained elusive. Our small angle neutron scattering measurements indicate a linear temperature dependence of the London penetration depth characteristic of nodal structure ofmore » the order parameter. Our theoretical analysis is consistent with assignment of its symmetry to an L = 3 odd parity state for which one of the three thermodynamic phases in non-zero magnetic field is chiral.« less

A reduced adaptive observer for multivariable systems. [using reduced dynamic ordering

NASA Technical Reports Server (NTRS)

Carroll, R. L.; Lindorff, D. P.

1973-01-01

An adaptive observer for multivariable systems is presented for which the dynamic order of the observer is reduced, subject to mild restrictions. The observer structure depends directly upon the multivariable structure of the system rather than a transformation to a single-output system. The number of adaptive gains is at most the sum of the order of the system and the number of input parameters being adapted. Moreover, for the relatively frequent specific cases for which the number of required adaptive gains is less than the sum of system order and input parameters, the number of these gains is easily determined by inspection of the system structure. This adaptive observer possesses all the properties ascribed to the single-input single-output adpative observer. Like the other adaptive observers some restriction is required of the allowable system command input to guarantee convergence of the adaptive algorithm, but the restriction is more lenient than that required by the full-order multivariable observer. This reduced observer is not restricted to cycle systems.

Stacking fault density and bond orientational order of fcc ruthenium nanoparticles

NASA Astrophysics Data System (ADS)

Seo, Okkyun; Sakata, Osami; Kim, Jae Myung; Hiroi, Satoshi; Song, Chulho; Kumara, Loku Singgappulige Rosantha; Ohara, Koji; Dekura, Shun; Kusada, Kohei; Kobayashi, Hirokazu; Kitagawa, Hiroshi

2017-12-01

We investigated crystal structure deviations of catalytic nanoparticles (NPs) using synchrotron powder X-ray diffraction. The samples were fcc ruthenium (Ru) NPs with diameters of 2.4, 3.5, 3.9, and 5.4 nm. We analyzed average crystal structures by applying the line profile method to a stacking fault model and local crystal structures using bond orientational order (BOO) parameters. The reflection peaks shifted depending on rules that apply to each stacking fault. We evaluated the quantitative stacking faults densities for fcc Ru NPs, and the stacking fault per number of layers was 2-4, which is quite large. Our analysis shows that the fcc Ru 2.4 nm-diameter NPs have a considerably high stacking fault density. The B factor tends to increase with the increasing stacking fault density. A structural parameter that we define from the BOO parameters exhibits a significant difference from the ideal value of the fcc structure. This indicates that the fcc Ru NPs are highly disordered.

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

Meyers, D.; Liu, Jian; Freeland, J. W.

We observed complex materials in electronic phases and transitions between them often involve coupling between many degrees of freedom whose entanglement convolutes understanding of the instigating mechanism. Metal-insulator transitions are one such problem where coupling to the structural, orbital, charge, and magnetic order parameters frequently obscures the underlying physics. We demonstrate a way to unravel this conundrum by heterostructuring a prototypical multi-ordered complex oxide NdNiO3 in ultra thin geometry, which preserves the metal-to-insulator transition and bulk-like magnetic order parameter, but entirely suppresses the symmetry lowering and long-range charge order parameter. Furthermore, these findings illustrate the utility of heterointerfaces as amore » powerful method for removing competing order parameters to gain greater insight into the nature of the transition, here revealing that the magnetic order generates the transition independently, leading to an exceptionally rare purely electronic metal-insulator transition with no symmetry change.« less

Pure electronic metal-insulator transition at the interface of complex oxides

DOE PAGES

Meyers, D.; Liu, Jian; Freeland, J. W.; ...

2016-06-21

We observed complex materials in electronic phases and transitions between them often involve coupling between many degrees of freedom whose entanglement convolutes understanding of the instigating mechanism. Metal-insulator transitions are one such problem where coupling to the structural, orbital, charge, and magnetic order parameters frequently obscures the underlying physics. We demonstrate a way to unravel this conundrum by heterostructuring a prototypical multi-ordered complex oxide NdNiO3 in ultra thin geometry, which preserves the metal-to-insulator transition and bulk-like magnetic order parameter, but entirely suppresses the symmetry lowering and long-range charge order parameter. Furthermore, these findings illustrate the utility of heterointerfaces as amore » powerful method for removing competing order parameters to gain greater insight into the nature of the transition, here revealing that the magnetic order generates the transition independently, leading to an exceptionally rare purely electronic metal-insulator transition with no symmetry change.« less

Robust simulation of buckled structures using reduced order modeling

NASA Astrophysics Data System (ADS)

Wiebe, R.; Perez, R. A.; Spottswood, S. M.

2016-09-01

Lightweight metallic structures are a mainstay in aerospace engineering. For these structures, stability, rather than strength, is often the critical limit state in design. For example, buckling of panels and stiffeners may occur during emergency high-g maneuvers, while in supersonic and hypersonic aircraft, it may be induced by thermal stresses. The longstanding solution to such challenges was to increase the sizing of the structural members, which is counter to the ever present need to minimize weight for reasons of efficiency and performance. In this work we present some recent results in the area of reduced order modeling of post- buckled thin beams. A thorough parametric study of the response of a beam to changing harmonic loading parameters, which is useful in exposing complex phenomena and exercising numerical models, is presented. Two error metrics that use but require no time stepping of a (computationally expensive) truth model are also introduced. The error metrics are applied to several interesting forcing parameter cases identified from the parametric study and are shown to yield useful information about the quality of a candidate reduced order model. Parametric studies, especially when considering forcing and structural geometry parameters, coupled environments, and uncertainties would be computationally intractable with finite element models. The goal is to make rapid simulation of complex nonlinear dynamic behavior possible for distributed systems via fast and accurate reduced order models. This ability is crucial in allowing designers to rigorously probe the robustness of their designs to account for variations in loading, structural imperfections, and other uncertainties.

Magnetic damping in sputter-deposited C o2MnGe Heusler compounds with A 2 ,B 2 , and L 21 orders: Experiment and theory

NASA Astrophysics Data System (ADS)

Shaw, Justin M.; Delczeg-Czirjak, Erna K.; Edwards, Eric R. J.; Kvashnin, Yaroslav; Thonig, Danny; Schoen, Martin A. W.; Pufall, Matt; Schneider, Michael L.; Silva, Thomas J.; Karis, Olof; Rice, Katherine P.; Eriksson, Olle; Nembach, Hans T.

2018-03-01

We show that very low values of the magnetic damping parameter can be achieved in sputter deposited polycrystalline films of C o2MnGe annealed at relatively low temperatures ranging from 240 °C to 400 °C. Damping values as low as 0.0014 are obtained with an intrinsic value of 0.0010 after spin-pumping contributions are considered. Of importance to most applications is the low value of inhomogeneous linewidth that yields measured linewidths of 1.8 and 5.1 mT at 10 and 40 GHz, respectively. The damping parameter monotonically decreases as the B 2 order of the films increases. This trend is reproduced and explained by ab initio calculations of the electronic structure and damping parameter. Here, the damping parameter is calculated as the structure evolves from A 2 to B 2 to L 21 orders. The largest decrease in the damping parameter occurs during the A 2 to B 2 transition as the half-metallic phase becomes established.

Beam wander and M2-factor of partially coherent electromagnetic hollow Gaussian beam propagating through non-Kolmogorov turbulence

NASA Astrophysics Data System (ADS)

Xu, Yonggen; Tian, Huanhuan; Dan, Youquan; Feng, Hao; Wang, Shijian

2017-04-01

Propagation formulae for M2-factor and beam wander of partially coherent electromagnetic hollow Gaussian (PCEHG) beam in non-Kolmogorov turbulence are derived based on the extended Huygens-Fresnel principle and the second-order moments of the Wigner distribution function. Our results indicate that the normalized M2-factors of PCEHG beam with larger beam order, waist width, inner scale of turbulence, the generalized exponent parameter, and smaller transverse coherent widths, outer scale of turbulence, the generalized structure parameter are less affected by the turbulence. The root mean square beam wander and relative beam wander are more obvious for PCEHG beam with smaller beam order, larger inner and outer scales of turbulence, exponent parameter, transverse coherent widths, and the generalized structure parameter. What is more, the beam wander properties of PCEHG beam in non-Kolmogorov turbulence are very different from M2-factor and spreading properties of beam in turbulence.

New multirate sampled-data control law structure and synthesis algorithm

NASA Technical Reports Server (NTRS)

Berg, Martin C.; Mason, Gregory S.; Yang, Gen-Sheng

1992-01-01

A new multirate sampled-data control law structure is defined and a new parameter-optimization-based synthesis algorithm for that structure is introduced. The synthesis algorithm can be applied to multirate, multiple-input/multiple-output, sampled-data control laws having a prescribed dynamic order and structure, and a priori specified sampling/update rates for all sensors, processor states, and control inputs. The synthesis algorithm is applied to design two-input, two-output tip position controllers of various dynamic orders for a sixth-order, two-link robot arm model.

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

DOE PAGES

Zimmermann, Nils E. R.; Horton, Matthew K.; Jain, Anubhav; ...

2017-11-13

Structure–property relationships form the basis of many design rules in materials science, including synthesizability and long-term stability of catalysts, control of electrical and optoelectronic behavior in semiconductors, as well as the capacity of and transport properties in cathode materials for rechargeable batteries. The immediate atomic environments (i.e., the first coordination shells) of a few atomic sites are often a key factor in achieving a desired property. Some of the most frequently encountered coordination patterns are tetrahedra, octahedra, body and face-centered cubic as well as hexagonal close packed-like environments. Here, we showcase the usefulness of local order parameters to identify thesemore » basic structural motifs in inorganic solid materials by developing classification criteria. We introduce a systematic testing framework, the Einstein crystal test rig, that probes the response of order parameters to distortions in perfect motifs to validate our approach. Subsequently, we highlight three important application cases. First, we map basic crystal structure information of a large materials database in an intuitive manner by screening the Materials Project (MP) database (61,422 compounds) for element-specific motif distributions. Second, we use the structure-motif recognition capabilities to automatically find interstitials in metals, semiconductor, and insulator materials. Our Interstitialcy Finding Tool (InFiT) facilitates high-throughput screenings of defect properties. Third, the order parameters are reliable and compact quantitative structure descriptors for characterizing diffusion hops of intercalants as our example of magnesium in MnO 2-spinel indicates. Finally, the tools developed in our work are readily and freely available as software implementations in the pymatgen library, and we expect them to be further applied to machine-learning approaches for emerging applications in materials science.« less

Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization

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

Zimmermann, Nils E. R.; Horton, Matthew K.; Jain, Anubhav

Structure–property relationships form the basis of many design rules in materials science, including synthesizability and long-term stability of catalysts, control of electrical and optoelectronic behavior in semiconductors, as well as the capacity of and transport properties in cathode materials for rechargeable batteries. The immediate atomic environments (i.e., the first coordination shells) of a few atomic sites are often a key factor in achieving a desired property. Some of the most frequently encountered coordination patterns are tetrahedra, octahedra, body and face-centered cubic as well as hexagonal close packed-like environments. Here, we showcase the usefulness of local order parameters to identify thesemore » basic structural motifs in inorganic solid materials by developing classification criteria. We introduce a systematic testing framework, the Einstein crystal test rig, that probes the response of order parameters to distortions in perfect motifs to validate our approach. Subsequently, we highlight three important application cases. First, we map basic crystal structure information of a large materials database in an intuitive manner by screening the Materials Project (MP) database (61,422 compounds) for element-specific motif distributions. Second, we use the structure-motif recognition capabilities to automatically find interstitials in metals, semiconductor, and insulator materials. Our Interstitialcy Finding Tool (InFiT) facilitates high-throughput screenings of defect properties. Third, the order parameters are reliable and compact quantitative structure descriptors for characterizing diffusion hops of intercalants as our example of magnesium in MnO 2-spinel indicates. Finally, the tools developed in our work are readily and freely available as software implementations in the pymatgen library, and we expect them to be further applied to machine-learning approaches for emerging applications in materials science.« less

Fractional Order PIλDμ Control for Maglev Guiding System

NASA Astrophysics Data System (ADS)

Hu, Qing; Hu, Yuwei

To effectively suppress the external disturbances and parameter perturbation problem of the maglev guiding system, and improve speed and robustness, the electromagnetic guiding system is exactly linearized using state feedback method, Fractional calculus theory is introduced, the order of integer order PID control was extended to the field of fractional, then fractional order PIλDμ Controller was presented, Due to the extra two adjustable parameters compared with traditional PID controller, fractional order PIλDμ controllers were expected to show better control performance. The results of the computer simulation show that the proposed controller suppresses the external disturbances and parameter perturbation of the system effectively; the system response speed was increased; at the same time, it had flexible structure and stronger robustness.

A new methodology based on sensitivity analysis to simplify the recalibration of functional-structural plant models in new conditions.

PubMed

Mathieu, Amélie; Vidal, Tiphaine; Jullien, Alexandra; Wu, QiongLi; Chambon, Camille; Bayol, Benoit; Cournède, Paul-Henry

2018-06-19

Functional-structural plant models (FSPMs) describe explicitly the interactions between plants and their environment at organ to plant scale. However, the high level of description of the structure or model mechanisms makes this type of model very complex and hard to calibrate. A two-step methodology to facilitate the calibration process is proposed here. First, a global sensitivity analysis method was applied to the calibration loss function. It provided first-order and total-order sensitivity indexes that allow parameters to be ranked by importance in order to select the most influential ones. Second, the Akaike information criterion (AIC) was used to quantify the model's quality of fit after calibration with different combinations of selected parameters. The model with the lowest AIC gives the best combination of parameters to select. This methodology was validated by calibrating the model on an independent data set (same cultivar, another year) with the parameters selected in the second step. All the parameters were set to their nominal value; only the most influential ones were re-estimated. Sensitivity analysis applied to the calibration loss function is a relevant method to underline the most significant parameters in the estimation process. For the studied winter oilseed rape model, 11 out of 26 estimated parameters were selected. Then, the model could be recalibrated for a different data set by re-estimating only three parameters selected with the model selection method. Fitting only a small number of parameters dramatically increases the efficiency of recalibration, increases the robustness of the model and helps identify the principal sources of variation in varying environmental conditions. This innovative method still needs to be more widely validated but already gives interesting avenues to improve the calibration of FSPMs.

Dichroic Liquid Crystal Displays

NASA Astrophysics Data System (ADS)

Bahadur, Birendra

The following sections are included: * INTRODUCTION * DICHROIC DYES * Chemical Structure * Chemical and Photochemical Stability * THEORETICAL MODELLING * DEFECTS CAUSED BY PROLONGED LIGHT IRRADIATION * CHEMICAL STRUCTURE AND PHOTOSTABILITY * OTHER PARAMETERS AFFECTING PHOTOSTABILITY * CELL PREPARATION * DICHROIC PARAMETERS AND THEIR MEASUREMENTS * Order Parameter and Dichroic Ratio Of Dyes * Absorbance, Order Parameter and Dichroic Ratio Measurements * IMPACT OF DYE STRUCTURE AND LIQUID CRYSTAL HOST ON PHYSICAL PROPERTIES OF A DICHROIC MIXTURE * Order Parameter and Dichroic Ratio * EFFECT OF LENGTH OF DICHROIC DYES ON THE ORDER PARAMETER * EFFECT OF THE BREADTH OF DYE ON THE ORDER PARAMETER * EFFECT OF THE HOST ON THE ORDER PARAMETER * TEMPERATURE VARIATION OF THE ORDER PARAMETER OF DYES IN A LIQUID CRYSTAL HOST * IMPACT OF DYE CONCENTRATION ON THE ORDER PARAMETER * Temperature Range * Viscosity * Dielectric Constant and Anisotropy * Refractive Indices and Birefringence * solubility43,153-156 * Absorption Wavelength and Auxochromic Groups * Molecular Engineering of Dichroic Dyes * OPTICAL, ELECTRO-OPTICAL AND LIFE PARAMETERS * Colour And CIE Colour space120,160-166 * CIE 1931 COLOUR SPACE * CIE 1976 CHROMATICITY DIAGRAM * CIE UNIFORM COLOUR SPACES & COLOUR DIFFERENCE FORMULAE120,160-166 * Electro-Optical Parameters120 * LUMINANCE * CONTRAST AND CONTRAST RATIO * SWITCHING SPEED * Life Parameters and Failure Modes * DICHROIC MIXTURE FORMULATION * Monochrome Mixture * Black Mixture * ACHROMATIC BLACK MIXTURE FOR HEILMEIER DISPLAYS * Effect of Illuminant on Display Colour * Colour of the Field-On State * Effect of Dye Linewidth * Optimum Centroid Wavelengths * Effect of Dye Concentration * Mixture Formulation Using More Than Three Dyes * ACHROMATIC MIXTURE FOR WHITE-TAYLOR TYPE DISPLAYS * HEILMEIER DISPLAYS * Theoretical Modelling * Threshold Characteristic * Effects of Dye Concentration on Electro-optical Parameters * Effect of Cholesteric Doping * Effect of Alignment * Effect of Thickness * Impact of Order Parameter * Impact of the Host * Impact of Polarizer * Colour Applications * Multiplexing * QUARTER WAVE PLATE DICHROIC DISPLAYS * Operational Principle and Display Configuration11-13 * Electro-Optical Performance * DYE-DOPED TN DISPLAYS * Threshold Characteristic, Contrast Ratio and Switching Speed * PHASE CHANGE EFFECT DICHROIC LCDs * Theoretical Background * Threshold Characteristic and Molecular Orientation * MOLECULAR ORIENTATION DURING FIELD-INDUCED PHASE TRANSITION WITH HOMOGENEOUS WALL ALIGNMENT * MOLECULAR ORIENTATION DURING FIELD-INDUCED PHASE TRANSITION WITH HOMEOTROPIC WALL ALIGNMENT * Contrast Ratio, Transmission, Brightness and Switching Speed3,7,10,198-214 * Memory or Reminiscent Contrast * Electro-optical Performance vs. Temperature * Multiplexing Phase Change Dichroic LCDs * DOUBLE CELL DICHROIC LCDs3,9,14-17,232-234 * Double Cell Nematic Dichroic LCD3,8,9,14,15,233 * Double Cell One Pitch Cholesteric LCD16,17 * Double Cell Phase Change Dichroic LCD214,232 * POSITIVE MODE DICHROIC LCDS3,8,9 * Positive Mode Heilmeier Cells3,8,9,43,77,78,235-238 * USING PLEOCHROIC DYES3,8,9,43,235-238 * USING NEGATIVE DICHROIC DYES3,8,9,63,77,78156 * DUAL FREQUENCY ADDRESSED DICHROIC DISPLAYS75,238 * Positive Mode Dichroic LCDs Using λ/4 Plate * Positive Mode Double Cell Dichroic LCD * Positive Mode Dichroic LCDs Using Special Electrode patterns7,8,239-241 * Positive Mode Phase Change Dichroic LCDs3,8,9,230,243-248 * Dichroic LCDs Using an Admixture of Pleochroic and Negative Dichroic Dyes78,118 * SUPERTWIST DICHROIC EFFECT (SDE) DISPLAYS21-23 * FERROELECTRIC DICHROIC LCDs24-27 * Devices Using A Single Polarizer * Devices Using No Polarizer24-27 * POLYMER DISPERSED DICHROIC LCDs28-30,252-259 * DICHROIC POLYMER LIQUID CRYSTAL DISPLAYS * Heilmeier Type Displays * Guest-Host Cell Using an Admixture Of L.C. Polymer and Low Molecular Weight Liquid Crysta As Host * Polymeric Ferroelectric Dichroic LCDs * SMECTIC A DICHROIC LCDs * Laser Addressed Dichroic SA Displays * Thermally and Electrically Addressed Dichroic SA Displays * FLUORESCENT DICHROIC LCDs * ACKNOWLEDGEMENTS * REFERENCES

Application of physical parameter identification to finite-element models

NASA Technical Reports Server (NTRS)

Bronowicki, Allen J.; Lukich, Michael S.; Kuritz, Steven P.

1987-01-01

The time domain parameter identification method described previously is applied to TRW's Large Space Structure Truss Experiment. Only control sensors and actuators are employed in the test procedure. The fit of the linear structural model to the test data is improved by more than an order of magnitude using a physically reasonable parameter set. The electro-magnetic control actuators are found to contribute significant damping due to a combination of eddy current and back electro-motive force (EMF) effects. Uncertainties in both estimated physical parameters and modal behavior variables are given.

A new method of differential structural analysis of gamma-family basic parameters

NASA Technical Reports Server (NTRS)

Melkumian, L. G.; Ter-Antonian, S. V.; Smorodin, Y. A.

1985-01-01

The maximum likelihood method is used for the first time to restore parameters of electron photon cascades registered on X-ray films. The method permits one to carry out a structural analysis of the gamma quanta family darkening spots independent of the gamma quanta overlapping degree, and to obtain maximum admissible accuracies in estimating the energies of the gamma quanta composing a family. The parameter estimation accuracy weakly depends on the value of the parameters themselves and exceeds by an order of the values obtained by integral methods.

Compatible topologies and parameters for NMR structure determination of carbohydrates by simulated annealing.

PubMed

Feng, Yingang

2017-01-01

The use of NMR methods to determine the three-dimensional structures of carbohydrates and glycoproteins is still challenging, in part because of the lack of standard protocols. In order to increase the convenience of structure determination, the topology and parameter files for carbohydrates in the program Crystallography & NMR System (CNS) were investigated and new files were developed to be compatible with the standard simulated annealing protocols for proteins and nucleic acids. Recalculating the published structures of protein-carbohydrate complexes and glycosylated proteins demonstrates that the results are comparable to the published structures which employed more complex procedures for structure calculation. Integrating the new carbohydrate parameters into the standard structure calculation protocol will facilitate three-dimensional structural study of carbohydrates and glycosylated proteins by NMR spectroscopy.

Compatible topologies and parameters for NMR structure determination of carbohydrates by simulated annealing

PubMed Central

2017-01-01

The use of NMR methods to determine the three-dimensional structures of carbohydrates and glycoproteins is still challenging, in part because of the lack of standard protocols. In order to increase the convenience of structure determination, the topology and parameter files for carbohydrates in the program Crystallography & NMR System (CNS) were investigated and new files were developed to be compatible with the standard simulated annealing protocols for proteins and nucleic acids. Recalculating the published structures of protein-carbohydrate complexes and glycosylated proteins demonstrates that the results are comparable to the published structures which employed more complex procedures for structure calculation. Integrating the new carbohydrate parameters into the standard structure calculation protocol will facilitate three-dimensional structural study of carbohydrates and glycosylated proteins by NMR spectroscopy. PMID:29232406

Automatic high-throughput screening of colloidal crystals using machine learning

NASA Astrophysics Data System (ADS)

Spellings, Matthew; Glotzer, Sharon C.

Recent improvements in hardware and software have united to pose an interesting problem for computational scientists studying self-assembly of particles into crystal structures: while studies covering large swathes of parameter space can be dispatched at once using modern supercomputers and parallel architectures, identifying the different regions of a phase diagram is often a serial task completed by hand. While analytic methods exist to distinguish some simple structures, they can be difficult to apply, and automatic identification of more complex structures is still lacking. In this talk we describe one method to create numerical ``fingerprints'' of local order and use them to analyze a study of complex ordered structures. We can use these methods as first steps toward automatic exploration of parameter space and, more broadly, the strategic design of new materials.

Digital robust active control law synthesis for large order flexible structure using parameter optimization

NASA Technical Reports Server (NTRS)

Mukhopadhyay, V.

1988-01-01

A generic procedure for the parameter optimization of a digital control law for a large-order flexible flight vehicle or large space structure modeled as a sampled data system is presented. A linear quadratic Guassian type cost function was minimized, while satisfying a set of constraints on the steady-state rms values of selected design responses, using a constrained optimization technique to meet multiple design requirements. Analytical expressions for the gradients of the cost function and the design constraints on mean square responses with respect to the control law design variables are presented.

A hybrid phononic crystal for roof application.

PubMed

Wan, Qingmian; Shao, Rong

2017-11-01

Phononic crystal is a type of acoustic material, and the study of phononic crystals has attracted great attention from national research institutions. Meanwhile, noise reduction in the low-frequency range has always encountered difficulties and troubles in the engineering field. In order to obtain a unique and effective low-frequency noise reduction method, in this paper a low frequency noise attenuation system based on phononic crystal structure is proposed and demonstrated. The finite element simulation of the band gap is consistent with the final test results. The effects of structure parameters on the band gaps were studied by changing the structure parameters and the band gaps can be controlled by suitably tuning structure parameters. The structure and results provide a good support for phononic crystal structures engineering application.

Non-robust numerical simulations of analogue extension experiments

NASA Astrophysics Data System (ADS)

Naliboff, John; Buiter, Susanne

2016-04-01

Numerical and analogue models of lithospheric deformation provide significant insight into the tectonic processes that lead to specific structural and geophysical observations. As these two types of models contain distinct assumptions and tradeoffs, investigations drawing conclusions from both can reveal robust links between first-order processes and observations. Recent studies have focused on detailed comparisons between numerical and analogue experiments in both compressional and extensional tectonics, sometimes involving multiple lithospheric deformation codes and analogue setups. While such comparisons often show good agreement on first-order deformation styles, results frequently diverge on second-order structures, such as shear zone dip angles or spacing, and in certain cases even on first-order structures. Here, we present finite-element experiments that are designed to directly reproduce analogue "sandbox" extension experiments at the cm-scale. We use material properties and boundary conditions that are directly taken from analogue experiments and use a Drucker-Prager failure model to simulate shear zone formation in sand. We find that our numerical experiments are highly sensitive to numerous numerical parameters. For example, changes to the numerical resolution, velocity convergence parameters and elemental viscosity averaging commonly produce significant changes in first- and second-order structures accommodating deformation. The sensitivity of the numerical simulations to small parameter changes likely reflects a number of factors, including, but not limited to, high angles of internal friction assigned to sand, complex, unknown interactions between the brittle sand (used as an upper crust equivalent) and viscous silicone (lower crust), highly non-linear strain weakening processes and poor constraints on the cohesion of sand. Our numerical-analogue comparison is hampered by (a) an incomplete knowledge of the fine details of sand failure and sand properties, and (b) likely limitations to the use of a continuum Drucker-Prager model for representing shear zone formation in sand. In some cases our numerical experiments provide reasonable fits to first-order structures observed in the analogue experiments, but the numerical sensitivity to small parameter variations leads us to conclude that the numerical experiments are not robust.

Assessing first-order emulator inference for physical parameters in nonlinear mechanistic models

USGS Publications Warehouse

Hooten, Mevin B.; Leeds, William B.; Fiechter, Jerome; Wikle, Christopher K.

2011-01-01

We present an approach for estimating physical parameters in nonlinear models that relies on an approximation to the mechanistic model itself for computational efficiency. The proposed methodology is validated and applied in two different modeling scenarios: (a) Simulation and (b) lower trophic level ocean ecosystem model. The approach we develop relies on the ability to predict right singular vectors (resulting from a decomposition of computer model experimental output) based on the computer model input and an experimental set of parameters. Critically, we model the right singular vectors in terms of the model parameters via a nonlinear statistical model. Specifically, we focus our attention on first-order models of these right singular vectors rather than the second-order (covariance) structure.

Understanding the quadrupolar structures of UPd3

NASA Astrophysics Data System (ADS)

McEwen, K. A.; Walker, H. C.; Le, M. D.; McMorrow, D. F.; Colineau, E.; Wastin, F.; Wilkins, S. B.; Park, J.-G.; Bewley, R. I.; Fort, D.

2007-03-01

UPd3 exhibits four phase transitions below T0=7.8 K, attributed to a succession of antiferroquadrupolar (AFQ) orderings of the 5f2 uranium ions localised on the quasi-cubic sites of the dhcp crystal structure. From earlier polarised neutron diffraction measurements in a magnetic field, we proposed that the order parameter of the phase below T0 is Q and a model for the order parameters of the four phases was subsequently developed. This model has now been tested experimentally with measurements of the azimuthal dependence of the intensities of the quadrupolar reflections in the different phases, by means of X-ray resonant scattering (XRS) studies at ESRF. The results indicate that the order parameter, in zero field, of the phase below T0 is Qzx. Our model provides an explanation for these apparently contradictory results. New measurements of the heat capacity of UPd3 at low temperatures have revealed the entropy changes at each of the four transitions. We find that the entropy changes ( ΔS) at T0 and T+1=6.9 K are minimal, whereas ΔS is large at T-1=6.7 K. From this information together with the new XRS results, we have extended our model to provide an explanation of the AFQ structures of UPd3.

Topological Structures in Multiferroics - Domain Walls, Skyrmions and Vortices

DOE PAGES

Seidel, Jan; Vasudevan, Rama K.; Valanoor, Nagarajan

2015-12-15

Topological structures in multiferroic materials have recently received considerable attention because of their potential use as nanoscale functional elements. Their reduced size in conjunction with exotic arrangement of the ferroic order parameter and potential order parameter coupling allows for emergent and unexplored phenomena in condensed matter and functional materials systems. This will lead to exciting new fundamental discoveries as well as application concepts that exploit their response to external stimuli such as mechanical strain, electric and magnetic fields. In this review we capture the current development of this rapidly moving field with specific emphasis on key achievements that have castmore » light on how such topological structures in multiferroic materials systems can be exploited for use in complex oxide nanoelectronics and spintronics.« less

AB INITIO Molecular Dynamics Simulations on Local Structure and Electronic Properties in Liquid Sb from 913 K to 1193 K

NASA Astrophysics Data System (ADS)

Hao, Qing-Hai; Li, Y. D.; Kong, Xiang-Shan; Liu, C. S.

2013-02-01

Ab initio molecular dynamics simulations on liquid Sb have been carried out at five different temperatures from 913 K to 1193 K. We have investigated the temperature dependence of structure properties including structural factor S(Q), pair correlation function g(r), bond-angle distribution function g3(θ), cluster properties and bond order parameter Q4 and Q6. A shoulder was reproduced in the high wave number side of the first peak in the S(Q) implying that the residual structure units of crystalline Sb remain in liquid Sb. There is a noticeable bend at around 1023 K in the temperature dependence of the first-peak height of S(Q), the cluster properties and bond order parameter Q4, respectively, indicating that an abnormal structural change may occur at 973-1023 K.

Tuning of active vibration controllers for ACTEX by genetic algorithm

NASA Astrophysics Data System (ADS)

Kwak, Moon K.; Denoyer, Keith K.

1999-06-01

This paper is concerned with the optimal tuning of digitally programmable analog controllers on the ACTEX-1 smart structures flight experiment. The programmable controllers for each channel include a third order Strain Rate Feedback (SRF) controller, a fifth order SRF controller, a second order Positive Position Feedback (PPF) controller, and a fourth order PPF controller. Optimal manual tuning of several control parameters can be a difficult task even though the closed-loop control characteristics of each controller are well known. Hence, the automatic tuning of individual control parameters using Genetic Algorithms is proposed in this paper. The optimal control parameters of each control law are obtained by imposing a constraint on the closed-loop frequency response functions using the ACTEX mathematical model. The tuned control parameters are then uploaded to the ACTEX electronic control electronics and experiments on the active vibration control are carried out in space. The experimental results on ACTEX will be presented.

Aeroelastic System Development Using Proper Orthogonal Decomposition and Volterra Theory

NASA Technical Reports Server (NTRS)

Lucia, David J.; Beran, Philip S.; Silva, Walter A.

2003-01-01

This research combines Volterra theory and proper orthogonal decomposition (POD) into a hybrid methodology for reduced-order modeling of aeroelastic systems. The out-come of the method is a set of linear ordinary differential equations (ODEs) describing the modal amplitudes associated with both the structural modes and the POD basis functions for the uid. For this research, the structural modes are sine waves of varying frequency, and the Volterra-POD approach is applied to the fluid dynamics equations. The structural modes are treated as forcing terms which are impulsed as part of the uid model realization. Using this approach, structural and uid operators are coupled into a single aeroelastic operator. This coupling converts a free boundary uid problem into an initial value problem, while preserving the parameter (or parameters) of interest for sensitivity analysis. The approach is applied to an elastic panel in supersonic cross ow. The hybrid Volterra-POD approach provides a low-order uid model in state-space form. The linear uid model is tightly coupled with a nonlinear panel model using an implicit integration scheme. The resulting aeroelastic model provides correct limit-cycle oscillation prediction over a wide range of panel dynamic pressure values. Time integration of the reduced-order aeroelastic model is four orders of magnitude faster than the high-order solution procedure developed for this research using traditional uid and structural solvers.

Lattice parameters and structural phase transition of lanthanum titanate perovskite, La0.68(Ti0.95,Al0.05)O3.

PubMed

Ali, Roushown; Yashima, Masatomo

2003-05-01

Lattice parameters and the structural phase transition of La(0.68)(Ti(0.95),Al(0.05))O(3) have been investigated in situ in the temperature range 301-689 K by the synchrotron radiation powder diffraction (SR-PD) technique. High-angular-resolution SR-PD is confirmed to be a powerful technique for determining precise lattice parameters around a phase-transition temperature. The title compound exhibits a reversible phase transition between orthorhombic and tetragonal phases at 622.3 +/- 0.6 K. The following results were obtained: (i) the lattice parameters increased continuously with temperature, while the b/a ratio decreased continuously with temperature and became unity at the orthorhombic-tetragonal transition point; (ii) no hysteresis was observed between the lattice-parameter values measured on heating and on cooling. Results (i) and (ii) indicate that the orthorhombic-tetragonal phase transition is continuous and reversible. The b/a ratio is found to exhibit a more continuous temperature evolution than does the order parameter for a typical second-order phase transition based on Landau theory.

Maximum Entropy/Optimal Projection (MEOP) control design synthesis: Optimal quantification of the major design tradeoffs

NASA Technical Reports Server (NTRS)

Hyland, D. C.; Bernstein, D. S.

1987-01-01

The underlying philosophy and motivation of the optimal projection/maximum entropy (OP/ME) stochastic modeling and reduced control design methodology for high order systems with parameter uncertainties are discussed. The OP/ME design equations for reduced-order dynamic compensation including the effect of parameter uncertainties are reviewed. The application of the methodology to several Large Space Structures (LSS) problems of representative complexity is illustrated.

Glass Forming Ability in Systems with Competing Orderings

NASA Astrophysics Data System (ADS)

Russo, John; Romano, Flavio; Tanaka, Hajime

2018-04-01

Some liquids, if cooled rapidly enough to avoid crystallization, can be frozen into a nonergodic glassy state. The tendency for a material to form a glass when quenched is called "glass-forming ability," and it is of key significance both fundamentally and for materials science applications. Here, we consider liquids with competing orderings, where an increase in the glass-forming ability is signaled by a depression of the melting temperature towards its minimum at triple or eutectic points. With simulations of two model systems where glass-forming ability can be tuned by an external parameter, we are able to interpolate between crystal-forming and glass-forming behavior. We find that the enhancement of the glass-forming ability is caused by an increase in the structural difference between liquid and crystal: stronger competition in orderings towards the melting point minimum makes a liquid structure more disordered (more complex). This increase in the liquid-crystal structure difference can be described by a single adimensional parameter, i.e., the interface energy cost scaled by the thermal energy, which we call the "thermodynamic interface penalty." Our finding may provide a general physical principle for not only controlling the glass-forming ability but also the emergence of glassy behavior of various systems with competing orderings, including orderings of structural, magnetic, electronic, charge, and dipolar origin.

Spectroscopic signatures of different symmetries of the superconducting order parameter in metal-decorated graphene

NASA Astrophysics Data System (ADS)

Saari, Timo; Nieminen, Jouko; Bansil, Arun

2017-06-01

Motivated by the recent experiments indicating superconductivity in metal-decorated graphene sheets, we investigate their quasi-particle structure within the framework of an effective tight-binding Hamiltonian augmented by appropriate BCS-like pairing terms for p-type order parameter. The normal state band structure of graphene is modified not only through interaction with adsorbed metal atoms, but also due to the folding of bands at Brillouin zone boundaries resulting from a \\sqrt{3}× \\sqrt{3}R{{30}\\circ} reconstruction. Several different types of pairing symmetries are analyzed utilizing Nambu-Gorkov Green’s function techniques to show that p+\\text{i}p -symmetric nearest-neighbor pairing yields the most enhanced superconducting gap. The character of the order parameter depends on the nature of the atomic orbitals involved in the pairing process and exhibits interesting angular and radial asymmetries. Finally, we suggest a method to distinguish between singlet and triplet type superconductivity in the presence of magnetic substitutional impurities using scanning tunneling spectroscopy.

Automatic design optimization tool for passive structural control systems

NASA Astrophysics Data System (ADS)

Mojolic, Cristian; Hulea, Radu; Parv, Bianca Roxana

2017-07-01

The present paper proposes an automatic dynamic process in order to find the parameters of the seismic isolation systems applied to large span structures. Three seismic isolation solutions are proposed for the model of the new Slatina Sport Hall. The first case uses friction pendulum system (FP), the second one uses High Damping Rubber Bearing (HDRB) and Lead Rubber Bearings, while (LRB) are used for the last case of isolation. The placement of the isolation level is at the top end of the roof supporting columns. The aim is to calculate the parameters of each isolation system so that the whole's structure first vibration periods is the one desired by the user. The model is computed with the use of SAP2000 software. In order to find the best solution for the optimization problem, an optimization process based on Genetic Algorithms (GA) has been developed in Matlab. With the use of the API (Application Programming Interface) libraries a two way link is created between the two programs in order to exchange results and link parameters. The main goal is to find the best seismic isolation method for each desired modal period so that the bending moment on the supporting columns should be minimum.

Probabilistic durability assessment of concrete structures in marine environments: Reliability and sensitivity analysis

NASA Astrophysics Data System (ADS)

Yu, Bo; Ning, Chao-lie; Li, Bing

2017-03-01

A probabilistic framework for durability assessment of concrete structures in marine environments was proposed in terms of reliability and sensitivity analysis, which takes into account the uncertainties under the environmental, material, structural and executional conditions. A time-dependent probabilistic model of chloride ingress was established first to consider the variations in various governing parameters, such as the chloride concentration, chloride diffusion coefficient, and age factor. Then the Nataf transformation was adopted to transform the non-normal random variables from the original physical space into the independent standard Normal space. After that the durability limit state function and its gradient vector with respect to the original physical parameters were derived analytically, based on which the first-order reliability method was adopted to analyze the time-dependent reliability and parametric sensitivity of concrete structures in marine environments. The accuracy of the proposed method was verified by comparing with the second-order reliability method and the Monte Carlo simulation. Finally, the influences of environmental conditions, material properties, structural parameters and execution conditions on the time-dependent reliability of concrete structures in marine environments were also investigated. The proposed probabilistic framework can be implemented in the decision-making algorithm for the maintenance and repair of deteriorating concrete structures in marine environments.

The special features of the crystal structure and properties of oxides with mixed conductivity based on lanthanum gallate

NASA Astrophysics Data System (ADS)

Politova, E. D.; Ivanov, S. A.; Kaleva, G. M.; Mosunov, A. V.; Rusakov, V. S.

2008-10-01

The paper presents a review of works on the synthesis, structural composition effects, phase transitions, and electrical conductivity properties of multicomponent solid solutions based on heterosubstituted lanthanum gallate (La,A)(Ga,M)O3 - y . High-temperature phase transitions and structural and charge ordering effects were studied. The presence of iron cations in different valence states was proved; the relative contents of these cations depended on the x parameter and nonstoichiometry parameter y of the base composition. For M = Fe, antiferromagnetic ordering was observed; its temperature interval was determined by the concentration of iron cations in the high-spin state. The total conductivity was found to increase as the concentration of transition metal cations grew because of an increase in the electronic conductivity component. The data on structural parameters and dc and ac conductivity substantiated the conclusion that the highest ionic conductivity and permeability to oxygen were characteristic of iron-containing oxides. The results obtained are evidence that crystal chemical factors play a determining role in the formation of the ion-conducting properties of anion-deficient perovskite-like oxides.

Theoretical studies of the EPR parameters and local structures for Cu2+-doped cobalt ammonium phosphate hexahydrate

NASA Astrophysics Data System (ADS)

Li, Chao-Ying; Liu, Shi-Fei; Fu, Jin-Xian

2015-11-01

High-order perturbation formulas for a 3d9 ion in rhombically elongated octahedral was applied to calculate the electron paramagnetic resonance (EPR) parameters (the g factors, gi, and the hyperfine structure constants Ai, i = x, y, z) of the rhombic Cu2+ center in CoNH4PO4.6H2O. In the calculations, the required crystal-field parameters are estimated from the superposition model which enables correlation of the crystal-field parameters and hence the EPR parameters with the local structure of the rhombic Cu2+ center. Based on the calculations, the ligand octahedral (i.e. [Cu(H2O)6]2+ cluster) are found to experience the local bond length variations ΔZ (≈0.213 Å) and δr (≈0.132 Å) along axial and perpendicular directions due to the Jahn-Teller effect. Theoretical EPR parameters based on the above local structure are in good agreement with the observed values; the results are discussed.

Optimization of processing parameters of UAV integral structural components based on yield response

NASA Astrophysics Data System (ADS)

Chen, Yunsheng

2018-05-01

In order to improve the overall strength of unmanned aerial vehicle (UAV), it is necessary to optimize the processing parameters of UAV structural components, which is affected by initial residual stress in the process of UAV structural components processing. Because machining errors are easy to occur, an optimization model for machining parameters of UAV integral structural components based on yield response is proposed. The finite element method is used to simulate the machining parameters of UAV integral structural components. The prediction model of workpiece surface machining error is established, and the influence of the path of walking knife on residual stress of UAV integral structure is studied, according to the stress of UAV integral component. The yield response of the time-varying stiffness is analyzed, and the yield response and the stress evolution mechanism of the UAV integral structure are analyzed. The simulation results show that this method is used to optimize the machining parameters of UAV integral structural components and improve the precision of UAV milling processing. The machining error is reduced, and the deformation prediction and error compensation of UAV integral structural parts are realized, thus improving the quality of machining.

Toward a better understanding of helicopter stability derivatives

NASA Technical Reports Server (NTRS)

Hansen, R. S.

1982-01-01

An amended six degree of freedom helicopter stability and control derivative model was developed in which body acceleration and control rate derivatives were included in the Taylor series expansion. These additional derivatives were derived from consideration of the effects of the higher order rotor flapping dynamics, which are known to be inadequately represented in the conventional six degree of freedom, quasistatic stability derivative model. The amended model was a substantial improvement over the conventional model, effectively doubling the unsable bandwidth and providing a more accurate representation of the short period and cross axis characteristics. Further investigations assessed the applicability of the two stability derivative model structures for flight test parameter identification. Parameters were identified using simulation data generated from a higher order base line model having sixth order rotor tip path plane dynamics. Three lower order models were identified: one using the conventional stability derivative model structure, a second using the amended six degree of freedom model structure, and a third model having eight degrees of freedom that included a simplified rotor tip path plane tilt representation.

Magnetic Structure and Quadrupolar Order Parameter Driven by Geometrical Frustration Effect in NdB 4

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

Yamauchi, Hiroki; Metoki, Naoto; Watanuki, Ryuta

2017-04-15

Neutron diffraction experiments have been carried out to characterize the magnetic structures and order parameters in an intermediate phase of NdB 4 showing the successive phase transitions at T 0 = 17.2 K, T N1 = 7.0 K, and T N2 = 4.8 K. We have revealed the antiferromagnetic ordering with the propagation vectors q0=(0,0,0), q0 and qs1=(δ,δ,0.4) (δ ~ 0.14), and q 0 and q s2=(0.2,0,0.4) in phase II (T N1 < T < T 0), phase III (T N2 < T < T N1), and phase IV (T < T N2), respectively. The observed patterns in phase IImore » are successfully explained by postulating a coplanar structure with static magnetic moments in the tetragonal ab-plane. We have found that the magnetic structure in phase II can be uniquely determined to be a linear combination of antiferromagnetic “all-in/all-out”-type (Γ 4) and “vortex”-type (Γ 2) structures, consisting of a Γ 4 main component (77%) with a small amplitude of Γ 2 (23%). Finally, we propose that the quadrupolar interaction holds the key to stabilizing the noncollinear magnetic structure and quadrupolar order. Here, the frustration in the Shastry–Sutherland lattice would play an essential role in suppressing the dominance of the magnetic interaction.« less

Magnetic Structure and Quadrupolar Order Parameter Driven by Geometrical Frustration Effect in NdB4

NASA Astrophysics Data System (ADS)

Yamauchi, Hiroki; Metoki, Naoto; Watanuki, Ryuta; Suzuki, Kazuya; Fukazawa, Hiroshi; Chi, Songxue; Fernandez-Baca, Jaime A.

2017-04-01

Neutron diffraction experiments have been carried out to characterize the magnetic structures and order parameters in an intermediate phase of NdB4 showing the successive phase transitions at T0 = 17.2 K, TN1 = 7.0 K, and TN2 = 4.8 K. We have revealed the antiferromagnetic ordering with the propagation vectors q0 = (0,0,0), q0 and qs1 = (δ ,δ ,0.4) (δ ˜ 0.14), and q0 and qs2 = (0.2,0,0.4) in phase II (TN1 < T < T0), phase III (TN2 < T < TN1), and phase IV (T < TN2), respectively. The observed patterns in phase II are successfully explained by postulating a coplanar structure with static magnetic moments in the tetragonal ab-plane. We have found that the magnetic structure in phase II can be uniquely determined to be a linear combination of antiferromagnetic "all-in/all-out"-type (Γ4) and "vortex"-type (Γ2) structures, consisting of a Γ4 main component (77%) with a small amplitude of Γ2 (23%). We propose that the quadrupolar interaction holds the key to stabilizing the noncollinear magnetic structure and quadrupolar order. Here, the frustration in the Shastry-Sutherland lattice would play an essential role in suppressing the dominance of the magnetic interaction.

Computational Algorithms or Identification of Distributed Parameter Systems

DTIC Science & Technology

1993-04-24

delay-differential equations, Volterra integral equations, and partial differential equations with memory terms . In particular we investigated a...tested for estimating parameters in a Volterra integral equation arising from a viscoelastic model of a flexible structure with Boltzmann damping. In...particular, one of the parameters identified was the order of the derivative in Volterra integro-differential equations containing fractional

Phase-contrast tomography of sciatic nerves: image quality and experimental parameters

NASA Astrophysics Data System (ADS)

Töpperwien, M.; Krenkel, M.; Ruhwedel, T.; Möbius, W.; Pacureanu, A.; Cloetens, P.; Salditt, T.

2017-06-01

We present propagation-based phase-contrast tomography of mouse sciatic nerves stained with osmium, leading to an enhanced contrast in the myelin sheath around the axons, in order to visualize the threedimensional (3D) structure of the nerve. We compare different experimental parameters and show that contrast and resolution are high enough to identify single axons in the nerve, including characteristic functional structures such as Schmidt-Lanterman incisures.

Evidence for Coexistence of Bulk Superconductivity and Itinerant Antiferromagnetism in the Heavy Fermion System CeCo(In1−xCdx)5

PubMed Central

Howald, Ludovic; Stilp, Evelyn; de Réotier, Pierre Dalmas; Yaouanc, Alain; Raymond, Stéphane; Piamonteze, Cinthia; Lapertot, Gérard; Baines, Christopher; Keller, Hugo

2015-01-01

In the generic phase diagram of heavy fermion systems, tuning an external parameter such as hydrostatic or chemical pressure modifies the superconducting transition temperature. The superconducting phase forms a dome in the temperature—tuning parameter phase diagram, which is associated with a maximum of the superconducting pairing interaction. Proximity to antiferromagnetism suggests a relation between the disappearance of antiferromagnetic order and superconductivity. We combine muon spin rotation, neutron scattering, and x-ray absorption spectroscopy techniques to gain access to the magnetic and electronic structure of CeCo(In1−xCdx)5 at different time scales. Different magnetic structures are obtained that indicate a magnetic order of itinerant character, coexisting with bulk superconductivity. The suppression of the antiferromagnetic order appears to be driven by a modification of the bandwidth/carrier concentration, implying that the electronic structure and consequently the interplay of superconductivity and magnetism is strongly affected by hydrostatic and chemical pressure. PMID:26224422

Homogenization-based interval analysis for structural-acoustic problem involving periodical composites and multi-scale uncertain-but-bounded parameters.

PubMed

Chen, Ning; Yu, Dejie; Xia, Baizhan; Liu, Jian; Ma, Zhengdong

2017-04-01

This paper presents a homogenization-based interval analysis method for the prediction of coupled structural-acoustic systems involving periodical composites and multi-scale uncertain-but-bounded parameters. In the structural-acoustic system, the macro plate structure is assumed to be composed of a periodically uniform microstructure. The equivalent macro material properties of the microstructure are computed using the homogenization method. By integrating the first-order Taylor expansion interval analysis method with the homogenization-based finite element method, a homogenization-based interval finite element method (HIFEM) is developed to solve a periodical composite structural-acoustic system with multi-scale uncertain-but-bounded parameters. The corresponding formulations of the HIFEM are deduced. A subinterval technique is also introduced into the HIFEM for higher accuracy. Numerical examples of a hexahedral box and an automobile passenger compartment are given to demonstrate the efficiency of the presented method for a periodical composite structural-acoustic system with multi-scale uncertain-but-bounded parameters.

Strain and order-parameter coupling in Ni-Mn-Ga Heusler alloys from resonant ultrasound spectroscopy

NASA Astrophysics Data System (ADS)

Salazar Mejía, C.; Born, N.-O.; Schiemer, J. A.; Felser, C.; Carpenter, M. A.; Nicklas, M.

2018-03-01

Resonant ultrasound spectroscopy and magnetic susceptibility experiments have been used to characterize strain coupling phenomena associated with structural and magnetic properties of the shape-memory Heusler alloy series Ni50 +xMn25 -xGa25 (x =0 , 2.5, 5.0, and 7.5). All samples exhibit a martensitic transformation at temperature TM and ferromagnetic ordering at temperature TC, while the pure end member (x =0 ) also has a premartensitic transition at TP M, giving four different scenarios: TC>TP M>TM,TC>TM without premartensitic transition, TC≈TM , and TC

Order parameters from image analysis: a honeycomb example

NASA Astrophysics Data System (ADS)

Kaatz, Forrest H.; Bultheel, Adhemar; Egami, Takeshi

2008-11-01

Honeybee combs have aroused interest in the ability of honeybees to form regular hexagonal geometric constructs since ancient times. Here we use a real space technique based on the pair distribution function (PDF) and radial distribution function (RDF), and a reciprocal space method utilizing the Debye-Waller Factor (DWF) to quantify the order for a range of honeycombs made by Apis mellifera ligustica. The PDFs and RDFs are fit with a series of Gaussian curves. We characterize the order in the honeycomb using a real space order parameter, OP 3 , to describe the order in the combs and a two-dimensional Fourier transform from which a Debye-Waller order parameter, u, is derived. Both OP 3 and u take values from [0, 1] where the value one represents perfect order. The analyzed combs have values of OP 3 from 0.33 to 0.60 and values of u from 0.59 to 0.69. RDF fits of honeycomb histograms show that naturally made comb can be crystalline in a 2D ordered structural sense, yet is more ‘liquid-like’ than cells made on ‘foundation’ wax. We show that with the assistance of man-made foundation wax, honeybees can manufacture highly ordered arrays of hexagonal cells. This is the first description of honeycomb utilizing the Debye-Waller Factor, and provides a complete analysis of the order in comb from a real-space order parameter and a reciprocal space order parameter. It is noted that the techniques used are general in nature and could be applied to any digital photograph of an ordered array.

Structural Physics of Bee Honeycomb

NASA Astrophysics Data System (ADS)

Kaatz, Forrest; Bultheel, Adhemar; Egami, Takeshi

2008-03-01

Honeybee combs have aroused interest in the ability of honeybees to form regular hexagonal geometric constructs since ancient times. Here we use a real space technique based on the pair distribution function (PDF) and radial distribution function (RDF), and a reciprocal space method utilizing the Debye-Waller Factor (DWF) to quantify the order for a range of honeycombs made by Apis mellifera. The PDFs and RDFs are fit with a series of Gaussian curves. We characterize the order in the honeycomb using a real space order parameter, OP3, to describe the order in the combs and a two-dimensional Fourier transform from which a Debye-Waller order parameter, u, is derived. Both OP3 and u take values from [0, 1] where the value one represents perfect order. The analyzed combs have values of OP3 from 0.33 to 0.60 and values of u from 0.83 to 0.98. RDF fits of honeycomb histograms show that naturally made comb can be crystalline in a 2D ordered structural sense, yet is more `liquid-like' than cells made on `foundation' wax. We show that with the assistance of man-made foundation wax, honeybees can manufacture highly ordered arrays of hexagonal cells.

Theory of Metastable State Relaxation for Non-Critical Binary Systems with Non-Conserved Order Parameter

NASA Technical Reports Server (NTRS)

Izmailov, Alexander; Myerson, Allan S.

1993-01-01

A new mathematical ansatz for a solution of the time-dependent Ginzburg-Landau non-linear partial differential equation is developed for non-critical systems such as non-critical binary solutions (solute + solvent) described by the non-conserved scalar order parameter. It is demonstrated that in such systems metastability initiates heterogeneous solute redistribution which results in formation of the non-equilibrium singly-periodic spatial solute structure. It is found how the time-dependent period of this structure evolves in time. In addition, the critical radius r(sub c) for solute embryo of the new solute rich phase together with the metastable state lifetime t(sub c) are determined analytically and analyzed.

Proline puckering parameters for collagen structure simulations

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

Wu, Di, E-mail: diwu@fudan.edu.cn

Collagen is made of triple helices rich in proline residues, and hence is influenced by the conformational motions of prolines. Because the backbone motions of prolines are restricted by the helical structures, the only side chain motion—proline puckering—becomes an influential factor that may affect the stability of collagen structures. In molecular simulations, a proper proline puckering population is desired so to yield valid results of the collagen properties. Here we design the proline puckering parameters in order to yield suitable proline puckering populations as demonstrated in the experimental results. We test these parameters in collagen and the proline dipeptide simulations.more » Compared with the results of the PDB and the quantum calculations, we propose the proline puckering parameters for the selected collagen model simulations.« less

Characterizing core-periphery structure of complex network by h-core and fingerprint curve

NASA Astrophysics Data System (ADS)

Li, Simon S.; Ye, Adam Y.; Qi, Eric P.; Stanley, H. Eugene; Ye, Fred Y.

2018-02-01

It is proposed that the core-periphery structure of complex networks can be simulated by h-cores and fingerprint curves. While the features of core structure are characterized by h-core, the features of periphery structure are visualized by rose or spiral curve as the fingerprint curve linking to entire-network parameters. It is suggested that a complex network can be approached by h-core and rose curves as the first-order Fourier-approach, where the core-periphery structure is characterized by five parameters: network h-index, network radius, degree power, network density and average clustering coefficient. The simulation looks Fourier-like analysis.

Incorporation of nonlinear thermorheological complexity into the phenomenologies of structural relaxation.

PubMed

Hodge, Ian M

2005-09-22

A distribution of activation energies is introduced into the nonlinear Adam-Gibbs ("Hodge-Scherer") phenomenology for structural relaxation. The resulting dependencies of the stretched exponential beta parameter on thermodynamic temperature and fictive temperature (nonlinear thermorheological complexity) are derived. No additional adjustable parameters are introduced, and contact is made with the predictions of the random first-order transition theory of aging of Lubchenko and Wolynes [J. Chem. Physics121, 2852 (2004)].

Identification and feedback control in structures with piezoceramic actuators

NASA Technical Reports Server (NTRS)

Banks, H. T.; Ito, K.; Wang, Y.

1992-01-01

In this lecture we give fundamental well-posedness results for a variational formulation of a class of damped second order partial differential equations with unbounded input or control coefficients. Included as special cases in this class are structures with piezoceramic actuators. We consider approximation techniques leading to computational methods in the context of both parameter estimation and feedback control problems for these systems. Rigorous convergence results for parameter estimates and feedback gains are discussed.

JavaProtein Dossier: a novel web-based data visualization tool for comprehensive analysis of protein structure

PubMed Central

Neshich, Goran; Rocchia, Walter; Mancini, Adauto L.; Yamagishi, Michel E. B.; Kuser, Paula R.; Fileto, Renato; Baudet, Christian; Pinto, Ivan P.; Montagner, Arnaldo J.; Palandrani, Juliana F.; Krauchenco, Joao N.; Torres, Renato C.; Souza, Savio; Togawa, Roberto C.; Higa, Roberto H.

2004-01-01

JavaProtein Dossier (JPD) is a new concept, database and visualization tool providing one of the largest collections of the physicochemical parameters describing proteins' structure, stability, function and interaction with other macromolecules. By collecting as many descriptors/parameters as possible within a single database, we can achieve a better use of the available data and information. Furthermore, data grouping allows us to generate different parameters with the potential to provide new insights into the sequence–structure–function relationship. In JPD, residue selection can be performed according to multiple criteria. JPD can simultaneously display and analyze all the physicochemical parameters of any pair of structures, using precalculated structural alignments, allowing direct parameter comparison at corresponding amino acid positions among homologous structures. In order to focus on the physicochemical (and consequently pharmacological) profile of proteins, visualization tools (showing the structure and structural parameters) also had to be optimized. Our response to this challenge was the use of Java technology with its exceptional level of interactivity. JPD is freely accessible (within the Gold Sting Suite) at http://sms.cbi.cnptia.embrapa.br, http://mirrors.rcsb.org/SMS, http://trantor.bioc.columbia.edu/SMS and http://www.es.embnet.org/SMS/ (Option: JavaProtein Dossier). PMID:15215458

Phases and interfaces from real space atomically resolved data: Physics-based deep data image analysis

DOE PAGES

Vasudevan, Rama K.; Ziatdinov, Maxim; Jesse, Stephen; ...

2016-08-12

Advances in electron and scanning probe microscopies have led to a wealth of atomically resolved structural and electronic data, often with ~1–10 pm precision. However, knowledge generation from such data requires the development of a physics-based robust framework to link the observed structures to macroscopic chemical and physical descriptors, including single phase regions, order parameter fields, interfaces, and structural and topological defects. Here, we develop an approach based on a synergy of sliding window Fourier transform to capture the local analog of traditional structure factors combined with blind linear unmixing of the resultant 4D data set. This deep data analysismore » is ideally matched to the underlying physics of the problem and allows reconstruction of the a priori unknown structure factors of individual components and their spatial localization. We demonstrate the principles of this approach using a synthetic data set and further apply it for extracting chemical and physically relevant information from electron and scanning tunneling microscopy data. Furthermore, this method promises to dramatically speed up crystallographic analysis in atomically resolved data, paving the road toward automatic local structure–property determinations in crystalline and quasi-ordered systems, as well as systems with competing structural and electronic order parameters.« less

Static shape control for flexible structures

NASA Technical Reports Server (NTRS)

Rodriguez, G.; Scheid, R. E., Jr.

1986-01-01

An integrated methodology is described for defining static shape control laws for large flexible structures. The techniques include modeling, identifying and estimating the control laws of distributed systems characterized in terms of infinite dimensional state and parameter spaces. The models are expressed as interconnected elliptic partial differential equations governing a range of static loads, with the capability of analyzing electromagnetic fields around antenna systems. A second-order analysis is carried out for statistical errors, and model parameters are determined by maximizing an appropriate defined likelihood functional which adjusts the model to observational data. The parameter estimates are derived from the conditional mean of the observational data, resulting in a least squares superposition of shape functions obtained from the structural model.

Study on the frame body structure of micro-electric vehicle based on frontal crash safety

NASA Astrophysics Data System (ADS)

Lu, Yaoquan; Zhang, Sanchuan

2017-08-01

In order to research the safety of skeleton type body of micro-electric vehicles in the frontal collision, the method of finite element modeling and simulation are used to analyze frame body that is fitted with the energy absorption structure, the simulation results show that On the basis of absorbing the most energy and the least of body acceleration, the absorbent structure parameters can be optimized, the optimized parameters are length 180 mm, wall thickness 3 mm and materials Q460.

Hierarchical Order Parameters for Macromolecular Assembly Simulations I: Construction and Dynamical Properties of Order Parameters

PubMed Central

Singharoy, Abhishek; Sereda, Yuriy

2012-01-01

Macromolecular assemblies often display a hierarchical organization of macromolecules or their sub-assemblies. To model this, we have formulated a space warping method that enables capturing overall macromolecular structure and dynamics via a set of coarse-grained order parameters (OPs). This article is the first of two describing the construction and computational implementation of an additional class of OPs that has built into them the hierarchical architecture of macromolecular assemblies. To accomplish this, first, the system is divided into subsystems, each of which is described via a representative set of OPs. Then, a global set of variables is constructed from these subsystem-centered OPs to capture overall system organization. Dynamical properties of the resulting OPs are compared to those of our previous nonhierarchical ones, and implied conceptual and computational advantages are discussed for a 100ns, 2 million atom solvated Human Papillomavirus-like particle simulation. In the second article, the hierarchical OPs are shown to enable a multiscale analysis that starts with the N-atom Liouville equation and yields rigorous Langevin equations of stochastic OP dynamics. The latter is demonstrated via a force-field based simulation algorithm that probes key structural transition pathways, simultaneously accounting for all-atom details and overall structure. PMID:22661911

Landau free energy for a bcc-hcp reconstructive phase transformation

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

Sanati, Mahdi; Saxena, A.; Lookman, T.

We study the bcc-hcp phase transition in Ti and Zr with the use of first-principles calculations. We have determined the complete energy surface from the bcc to hcp structure. The results are used to find an appropriate Landau free energy density for describing this transformation. The proposed Landau free energy density has two relevant order parameters: shear and shuffle. Through first-principles calculations, we show that the bcc structure is unstable with respect to the shuffle of atoms (TA{sub 1} N-point phonon) rather than the shear. Therefore, we reduce the two order parameter Landau free energy to an effective one ordermore » parameter (shuffle) potential, which is a reasonable approximation. In general, the effective Landau free energy is a triple-well potential. From the phonon dispersion data and the change in entropy at the transition temperature we find the free energy coefficients for Ti and Zr.« less

Fermi-Surface Topological Phase Transition and Horizontal Order-Parameter Nodes in CaFe2As2 Under Pressure

PubMed Central

Gonnelli, R. S.; Daghero, D.; Tortello, M.; Ummarino, G. A.; Bukowski, Z.; Karpinski, J.; Reuvekamp, P. G.; Kremer, R. K.; Profeta, G.; Suzuki, K.; Kuroki, K.

2016-01-01

Iron-based compounds (IBS) display a surprising variety of superconducting properties that seems to arise from the strong sensitivity of these systems to tiny details of the lattice structure. In this respect, systems that become superconducting under pressure, like CaFe2As2, are of particular interest. Here we report on the first directional point-contact Andreev-reflection spectroscopy (PCARS) measurements on CaFe2As2 crystals under quasi-hydrostatic pressure, and on the interpretation of the results using a 3D model for Andreev reflection combined with ab-initio calculations of the Fermi surface (within the density functional theory) and of the order parameter symmetry (within a random-phase-approximation approach in a ten-orbital model). The almost perfect agreement between PCARS results at different pressures and theoretical predictions highlights the intimate connection between the changes in the lattice structure, a topological transition in the holelike Fermi surface sheet, and the emergence on the same sheet of an order parameter with a horizontal node line. PMID:27216477

Fermi-Surface Topological Phase Transition and Horizontal Order-Parameter Nodes in CaFe2As2 Under Pressure

NASA Astrophysics Data System (ADS)

Gonnelli, R. S.; Daghero, D.; Tortello, M.; Ummarino, G. A.; Bukowski, Z.; Karpinski, J.; Reuvekamp, P. G.; Kremer, R. K.; Profeta, G.; Suzuki, K.; Kuroki, K.

2016-05-01

Iron-based compounds (IBS) display a surprising variety of superconducting properties that seems to arise from the strong sensitivity of these systems to tiny details of the lattice structure. In this respect, systems that become superconducting under pressure, like CaFe2As2, are of particular interest. Here we report on the first directional point-contact Andreev-reflection spectroscopy (PCARS) measurements on CaFe2As2 crystals under quasi-hydrostatic pressure, and on the interpretation of the results using a 3D model for Andreev reflection combined with ab-initio calculations of the Fermi surface (within the density functional theory) and of the order parameter symmetry (within a random-phase-approximation approach in a ten-orbital model). The almost perfect agreement between PCARS results at different pressures and theoretical predictions highlights the intimate connection between the changes in the lattice structure, a topological transition in the holelike Fermi surface sheet, and the emergence on the same sheet of an order parameter with a horizontal node line.

Pyroelectric property of SrTiO3/Si ferroelectric-semiconductor heterojunctions near room temperature

NASA Astrophysics Data System (ADS)

Bai, Gang; Wu, Dongmei; Xie, Qiyun; Guo, Yanyan; Li, Wei; Deng, Licheng; Liu, Zhiguo

2015-12-01

A nonlinear thermodynamic formalism is developed to calculate the pyroelectric property of epitaxial single domain SrTiO3/Si heterojunctions by taking into account the thermal expansion misfit strain at different temperatures. It has been demonstrated that the crucial role was played by the contribution associated with the structure order parameter arising from the rotations of oxygen octahedral on pyroelectricity. A dramatic decrease in the pyroelectric coefficient due to the strong coupling between the polarization and the structure order parameter is found at ferroelectric TF1-TF2 phase transition. At the same time, the thermal expansion mismatch between film and substrate is also found to provide an additional weak decrease of pyroelectricity. The analytic relationship of the out-of-plane pyroelectric coefficient and dielectric constant of ferroelectric phases by considering the thermal expansion of thin films and substrates has been determined for the first time. Our research provides another avenue for the investigation of the pyroelectric effects of ferroic thin films, especially, such as antiferroelectric and multiferroic materials having two or more order parameters.

Structural characterization of vanadium oxide catalysts supported on nanostructured silica SBA-15 using X-ray absorption spectroscopy

PubMed Central

2010-01-01

The local structure of vanadium oxide supported on nanostructured SiO2 (VxOy/SBA-15) was investigated by in situ X-ray absorption spectroscopy (XAS). Because the number of potential parameters in XAS data analysis often exceeds the number of "independent" parameters, evaluating the reliability and significance of a particular fitting procedure is mandatory. The number of independent parameters (Nyquist) may not be sufficient. Hence, in addition to the number of independent parameters, a novel approach to evaluate the significance of structural fitting parameters in XAS data analysis is introduced. Three samples with different V loadings (i.e. 2.7 wt %, 5.4 wt %, and 10.8 wt %) were employed. Thermal treatment in air at 623 K resulted in characteristic structural changes of the V oxide species. Independent of the V loading, the local structure around V centers in dehydrated VxOy/SBA-15 corresponded to an ordered arrangement of adjacent V2O7 units. Moreover, the V2O7 units were found to persist under selective oxidation reaction conditions. PMID:20181222

Structural characterization of vanadium oxide catalysts supported on nanostructured silica SBA-15 using X-ray absorption spectroscopy.

PubMed

Walter, Anke; Herbert, Rita; Hess, Christian; Ressler, Thorsten

2010-02-11

The local structure of vanadium oxide supported on nanostructured SiO2 (VxOy/SBA-15) was investigated by in situ X-ray absorption spectroscopy (XAS). Because the number of potential parameters in XAS data analysis often exceeds the number of "independent" parameters, evaluating the reliability and significance of a particular fitting procedure is mandatory. The number of independent parameters (Nyquist) may not be sufficient. Hence, in addition to the number of independent parameters, a novel approach to evaluate the significance of structural fitting parameters in XAS data analysis is introduced. Three samples with different V loadings (i.e. 2.7 wt %, 5.4 wt %, and 10.8 wt %) were employed. Thermal treatment in air at 623 K resulted in characteristic structural changes of the V oxide species. Independent of the V loading, the local structure around V centers in dehydrated VxOy/SBA-15 corresponded to an ordered arrangement of adjacent V2O7 units. Moreover, the V2O7 units were found to persist under selective oxidation reaction conditions.

Scale-invariant entropy-based theory for dynamic ordering

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

Mahulikar, Shripad P., E-mail: spm@iitmandi.ac.in, E-mail: spm@aero.iitb.ac.in; Department of Aerospace Engineering, Indian Institute of Technology Bombay, Mumbai 400076; Kumari, Priti

2014-09-01

Dynamically Ordered self-organized dissipative structure exists in various forms and at different scales. This investigation first introduces the concept of an isolated embedding system, which embeds an open system, e.g., dissipative structure and its mass and/or energy exchange with its surroundings. Thereafter, scale-invariant theoretical analysis is presented using thermodynamic principles for Order creation, existence, and destruction. The sustainability criterion for Order existence based on its structured mass and/or energy interactions with the surroundings is mathematically defined. This criterion forms the basis for the interrelationship of physical parameters during sustained existence of dynamic Order. It is shown that the sufficient conditionmore » for dynamic Order existence is approached if its sustainability criterion is met, i.e., its destruction path is blocked. This scale-invariant approach has the potential to unify the physical understanding of universal dynamic ordering based on entropy considerations.« less

Genetic parameters of legendre polynomials for first parity lactation curves.

PubMed

Pool, M H; Janss, L L; Meuwissen, T H

2000-11-01

Variance components of the covariance function coefficients in a random regression test-day model were estimated by Legendre polynomials up to a fifth order for first-parity records of Dutch dairy cows using Gibbs sampling. Two Legendre polynomials of equal order were used to model the random part of the lactation curve, one for the genetic component and one for permanent environment. Test-day records from cows registered between 1990 to 1996 and collected by regular milk recording were available. For the data set, 23,700 complete lactations were selected from 475 herds sired by 262 sires. Because the application of a random regression model is limited by computing capacity, we investigated the minimum order needed to fit the variance structure in the data sufficiently. Predictions of genetic and permanent environmental variance structures were compared with bivariate estimates on 30-d intervals. A third-order or higher polynomial modeled the shape of variance curves over DIM with sufficient accuracy for the genetic and permanent environment part. Also, the genetic correlation structure was fitted with sufficient accuracy by a third-order polynomial, but, for the permanent environmental component, a fourth order was needed. Because equal orders are suggested in the literature, a fourth-order Legendre polynomial is recommended in this study. However, a rank of three for the genetic covariance matrix and of four for permanent environment allows a simpler covariance function with a reduced number of parameters based on the eigenvalues and eigenvectors.

Nuclear magnetic and nuclear quadrupole resonance parameters of β-carboline derivatives calculated using density functional theory

NASA Astrophysics Data System (ADS)

Ahmadinejad, Neda; Tari, Mostafa Talebi

2017-04-01

A density functional theory (DFT) calculations using B3LYP/6-311++G( d,p) method were carried out to investigate the relative stability of the molecules of β-carboline derivatives such as harmaline, harmine, harmalol, harmane and norharmane. Calculated nuclear quadrupole resonance (NQR) parameters were used to determine the 14N nuclear quadrupole coupling constant χ, asymmetry parameter η and EFG tensor ( q zz ). For better understanding of the electronic structure of β-carboline derivatives, natural bond orbital (NBO) analysis, isotropic and anisotropic NMR chemical shieldings were calculated for 14N nuclei using GIAO method for the optimized structures. The NBO analysis shows that pyrrole ring nitrogen (N9) atom has greater tendency than pyridine ring nitrogen (N2) atom to participate in resonance interactions and aromaticity development in the all of these structures. The NMR and NQR parameters were studied in order to find the correlations between electronic structure and the structural stability of the studied molecules.

Surface and finite size effect on fluctuations dynamics in nanoparticles with long-range order

NASA Astrophysics Data System (ADS)

Morozovska, A. N.; Eliseev, E. A.

2010-02-01

The influence of surface and finite size on the dynamics of the order parameter fluctuations and critical phenomena in the three-dimensional (3D)-confined systems with long-range order was not considered theoretically. In this paper, we study the influence of surface and finite size on the dynamics of the order parameter fluctuations in the particles of arbitrary shape. We consider concrete examples of the spherical and cylindrical ferroic nanoparticles within Landau-Ginzburg-Devonshire phenomenological approach. Allowing for the strong surface energy contribution in micro and nanoparticles, the analytical expressions derived for the Ornstein-Zernike correlator of the long-range order parameter spatial-temporal fluctuations, dynamic generalized susceptibility, relaxation times, and correlation radii discrete spectra are different from those known for bulk systems. Obtained analytical expressions for the correlation function of the order parameter spatial-temporal fluctuations in micro and nanosized systems can be useful for the quantitative analysis of the dynamical structural factors determined from magnetic resonance diffraction and scattering spectra. Besides the practical importance of the correlation function for the analysis of the experimental data, derived expressions for the fluctuations strength determine the fundamental limits of phenomenological theories applicability for 3D-confined systems.

Buckling analysis of SMA bonded sandwich structure – using FEM

NASA Astrophysics Data System (ADS)

Katariya, Pankaj V.; Das, Arijit; Panda, Subrata K.

2018-03-01

Thermal buckling strength of smart sandwich composite structure (bonded with shape memory alloy; SMA) examined numerically via a higher-order finite element model in association with marching technique. The excess geometrical distortion of the structure under the elevated environment modeled through Green’s strain function whereas the material nonlinearity counted with the help of marching method. The system responses are computed numerically by solving the generalized eigenvalue equations via a customized MATLAB code. The comprehensive behaviour of the current finite element solutions (minimum buckling load parameter) is established by solving the adequate number of numerical examples including the given input parameter. The current numerical model is extended further to check the influence of various structural parameter of the sandwich panel on the buckling temperature including the SMA effect and reported in details.

Higher-order rational solitons and rogue-like wave solutions of the (2 + 1)-dimensional nonlinear fluid mechanics equations

NASA Astrophysics Data System (ADS)

Wen, Xiao-Yong; Yan, Zhenya

2017-02-01

The novel generalized perturbation (n, M)-fold Darboux transformations (DTs) are reported for the (2 + 1)-dimensional Kadomtsev-Petviashvili (KP) equation and its extension by using the Taylor expansion of the Darboux matrix. The generalized perturbation (1 , N - 1) -fold DTs are used to find their higher-order rational solitons and rogue wave solutions in terms of determinants. The dynamics behaviors of these rogue waves are discussed in detail for different parameters and time, which display the interesting RW and soliton structures including the triangle, pentagon, heptagon profiles, etc. Moreover, we find that a new phenomenon that the parameter (a) can control the wave structures of the KP equation from the higher-order rogue waves (a ≠ 0) into higher-order rational solitons (a = 0) in (x, t)-space with y = const . These results may predict the corresponding dynamical phenomena in the models of fluid mechanics and other physically relevant systems.

Photo-responsive surface topology in chiral nematic media

NASA Astrophysics Data System (ADS)

Liu, Danqing; Bastiaansen, Cees W. M.; Toonder, Jaap. M. J.; Broer, Dirk J.

2012-03-01

We report on the design and fabrication of 'smart surfaces' that exhibit dynamic changes in their surface topology in response to exposure to light. The principle is based on anisotropic geometric changes of a liquid crystal network upon a change of the molecular order parameter. The photomechanical property of the coating is induced by incorporating an azobenzene moiety into the liquid crystal network. The responsive surface topology consists of regions with two different types of molecular order: planar chiral-nematic areas and homeotropic. Under flood exposure with 365 nm light the surfaces deform from flat to one with a surface relief. The height of the relief structures is of the order of 1 um corresponding to strain difference of around 20%. Furthermore, we demonstrate surface reliefs can form either convex or concave structures upon exposure to UV light corresponding to the decrease or increase molecular order parameter, respectively, related to the isomeric state of the azobenzene crosslinker. The reversible deformation to the initial flat state occurs rapidly after removing the light source.

Ultrasonic nonlinear guided wave inspection of microscopic damage in a composite structure

NASA Astrophysics Data System (ADS)

Zhang, Li; Borigo, Cody; Owens, Steven; Lissenden, Clifford; Rose, Joseph; Hakoda, Chris

2017-02-01

Sudden structural failure is a severe safety threat to many types of military and industrial composite structures. Because sudden structural failure may occur in a composite structure shortly after macroscale damage initiates, reliable early diagnosis of microdamage formation in the composite structure is critical to ensure safe operation and to reduce maintenance costs. Ultrasonic guided waves have been widely used for long-range defect detection in various structures. When guided waves are generated under certain excitation conditions, in addition to the traditional linear wave mode (known as the fundamental harmonic wave mode), a number of nonlinear higher-order harmonic wave modes are also be generated. Research shows that the nonlinear parameters of a higher-order harmonic wave mode could have excellent sensitivity to microstructural changes in a material. In this work, we successfully employed a nonlinear guided wave structural health monitoring (SHM) method to detect microscopic impact damage in a 32-layer carbon/epoxy fiber-reinforced composite plate. Our effort has demonstrated that, utilizing appropriate transducer design, equipment, excitation signals, and signal processing techniques, nonlinear guided wave parameter measurements can be reliably used to monitor microdamage initiation and growth in composite structures.

Robustness of Hierarchical Modeling of Skill Association in Cognitive Diagnosis Models

ERIC Educational Resources Information Center

Templin, Jonathan L.; Henson, Robert A.; Templin, Sara E.; Roussos, Louis

2008-01-01

Several types of parameterizations of attribute correlations in cognitive diagnosis models use the reduced reparameterized unified model. The general approach presumes an unconstrained correlation matrix with K(K - 1)/2 parameters, whereas the higher order approach postulates K parameters, imposing a unidimensional structure on the correlation…

Choosing order of operations to accelerate strip structure analysis in parameter range

NASA Astrophysics Data System (ADS)

Kuksenko, S. P.; Akhunov, R. R.; Gazizov, T. R.

2018-05-01

The paper considers the issue of using iteration methods in solving the sequence of linear algebraic systems obtained in quasistatic analysis of strip structures with the method of moments. Using the analysis of 4 strip structures, the authors have proved that additional acceleration (up to 2.21 times) of the iterative process can be obtained during the process of solving linear systems repeatedly by means of choosing a proper order of operations and a preconditioner. The obtained results can be used to accelerate the process of computer-aided design of various strip structures. The choice of the order of operations to accelerate the process is quite simple, universal and could be used not only for strip structure analysis but also for a wide range of computational problems.

Higher order mode laser beam intensity fluctuations in strong oceanic turbulence

NASA Astrophysics Data System (ADS)

Baykal, Yahya

2017-05-01

Intensity fluctuations of the higher order mode laser beams are evaluated when these beams propagate in a medium exhibiting strong oceanic turbulence. Our formulation involves the modified Rytov solution that extends the Rytov solution to cover strong turbulence as well, and our recently reported expression that relates the atmospheric turbulence structure constant to the oceanic turbulence parameters and oceanic wireless optical communication link parameters. The variations of the intensity fluctuations are reported against the changes of the ratio of temperature to salinity contributions to the refractive index spectrum, rate of dissipation of kinetic energy per unit mass of fluid, rate of dissipation of mean-squared temperature, viscosity and the source size of the higher order mode laser beam. Our results indicate that under any oceanic turbulence parameters, it is advantageous to employ higher order laser modes in reducing the scintillation noise in wireless optical communication links operating in a strongly turbulent ocean.

Hopf bifurcation and chaos in a third-order phase-locked loop

NASA Astrophysics Data System (ADS)

Piqueira, José Roberto C.

2017-01-01

Phase-locked loops (PLLs) are devices able to recover time signals in several engineering applications. The literature regarding their dynamical behavior is vast, specifically considering that the process of synchronization between the input signal, coming from a remote source, and the PLL local oscillation is robust. For high-frequency applications it is usual to increase the PLL order by increasing the order of the internal filter, for guarantying good transient responses; however local parameter variations imply structural instability, thus provoking a Hopf bifurcation and a route to chaos for the phase error. Here, one usual architecture for a third-order PLL is studied and a range of permitted parameters is derived, providing a rule of thumb for designers. Out of this range, a Hopf bifurcation appears and, by increasing parameters, the periodic solution originated by the Hopf bifurcation degenerates into a chaotic attractor, therefore, preventing synchronization.

Program for User-Friendly Management of Input and Output Data Sets

NASA Technical Reports Server (NTRS)

Klimeck, Gerhard

2003-01-01

A computer program manages large, hierarchical sets of input and output (I/O) parameters (typically, sequences of alphanumeric data) involved in computational simulations in a variety of technological disciplines. This program represents sets of parameters as structures coded in object-oriented but otherwise standard American National Standards Institute C language. Each structure contains a group of I/O parameters that make sense as a unit in the simulation program with which this program is used. The addition of options and/or elements to sets of parameters amounts to the addition of new elements to data structures. By association of child data generated in response to a particular user input, a hierarchical ordering of input parameters can be achieved. Associated with child data structures are the creation and description mechanisms within the parent data structures. Child data structures can spawn further child data structures. In this program, the creation and representation of a sequence of data structures is effected by one line of code that looks for children of a sequence of structures until there are no more children to be found. A linked list of structures is created dynamically and is completely represented in the data structures themselves. Such hierarchical data presentation can guide users through otherwise complex setup procedures and it can be integrated within a variety of graphical representations.

Molecular Dynamics Study on Nucleation Behavior and Lamellar Mergence of Polyethylene Globule Crystallization

NASA Astrophysics Data System (ADS)

Yang, Xiaozhen; Wang, Simiao

2012-02-01

The site order parameter (SOP) has been adopted to analyze various order structure formation and distribution during the crystallization of a multi-chain polyethylene globule simulated by molecular dynamics. We found that the nucleation relies on crystallinity fluctuation with increase of amplitude, and the baby nucleus in the fluctuation suddenly appears with different shape and increasing size. In the growth stage, a number of lamellar mergence was observed and their selective behaviors were suggested to be related to the orientation difference between the merging lamellae. We obtained that SOP distribution of all atoms in the system during crystallization appears with two peaks: one for the amorphous phase and the other for the crystalline phase. Mesomorphic structures with medium orders locate between the two peaks as an order promotion pathway. Obtained data show that the medium order structure fluctuates at the growth front and does not always be available; the medium order structure existing at the front is not always good for developing. It is possibly caused by chain entanglement.

An Independent Asteroseismic Analysis of the Fundamental Parameters and Internal Structure of the Solar-like Oscillator KIC 6225718

NASA Astrophysics Data System (ADS)

Wu, Tao; Li, Yan

2017-09-01

Asteroseismology is a useful tool that is usually used to probe stellar interiors and to determine stellar fundamental parameters, such as stellar mass, radius, and surface gravity. In order to probe stellar interiors, making comparisons between observations and models is usually used with the {χ }2-minimization method. The work of Wu & Li reported that the best parameter determined by the {χ }2-matching process is the acoustic radius for pure p-mode oscillations. In the present work, based on the theoretical calculations of Wu & Li, we will independently analyze the seismic observations of KIC 6225718 to determine its fundamental parameters and to investigate its interior properties. First, in order to test the method, we use it in the Sun to determine its fundamental parameters and to investigate interiors. Second, we independently determine the fundamental parameters of KIC 6225718 without any other non-seismic constraint. Therefore, those determined fundamental parameters are independent of those determined by other methods. They can be regarded as independent references in other analyses. Finally, we analyze the stellar internal structure and find that KIC 6225718 has a convective core with the size of 0.078-0.092 {R}⊙ . Its overshooting parameter {f}{ov} in the core is around 0.010. In addition, its center hydrogen {X}{{c}} is about 0.264-0.355.

The structure of an integral membrane peptide: a deuterium NMR study of gramicidin.

PubMed Central

Prosser, R S; Daleman, S I; Davis, J H

1994-01-01

Solid state deuterium NMR was employed on oriented multilamellar dispersions consisting of 1,2-dilauryl-sn-glycero-3-phosphatidylcholine and deuterium (2H) exchange-labeled gramicidin D, at a lipid to protein molar ratio (L/P) of 15:1, in order to study the dynamic structure of the channel conformation of gramicidin in a liquid crystalline phase. The corresponding spectra were used to discriminate between several structural models for the channel structure of gramicidin (based on the left- and right-handed beta 6.3 LD helix) and other models based on a structure obtained from high resolution NMR. The oriented spectrum is complicated by the fact that many of the doublets, corresponding to the 20 exchangeable sites, partially overlap. Furthermore, the asymmetry parameter, eta, of the electric field gradient tensor of the amide deuterons is large (approximately 0.2) and many of the amide groups are involved in hydrogen bonding, which is known to affect the quadrupole coupling constant. In order to account for these complications in simulating the spectra in the fast motional regime, an ab initio program called Gaussian 90 was employed, which permitted us to calculate, by quantum mechanical means, the complete electric field gradient tensor for each residue in gramicidin (using two structural models). Our results indicated that the left-handed helical models were inconsistent with our observed spectra, whereas a model based on the high-resolution structure derived by Arseniev and coworkers, but relaxed by a simple energy minimization procedure, was consistent with our observed spectra. The molecular order parameter was then estimated from the motional narrowing assuming the relaxed (right-handed) Arseniev structure. Our resultant order parameter of SZZ = 0.91 translates into an rms angle of 14 degrees, formed by the helix axis and the local bilayer normal. The strong resemblance between our spectra (and also those reported for gramicidin in 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine (DPPC) multilayers) and the spectra of the same peptide incorporated in a lyotropic nematic phase, suggests that the lyotropic nematic phase simulates the local environment of the lipid bilayer. PMID:7520293

Fractional viscoelasticity of soft elastomers and auxetic foams

NASA Astrophysics Data System (ADS)

Solheim, Hannah; Stanisauskis, Eugenia; Miles, Paul; Oates, William

2018-03-01

Dielectric elastomers are commonly implemented in adaptive structures due to their unique capabilities for real time control of a structure's shape, stiffness, and damping. These active polymers are often used in applications where actuator control or dynamic tunability are important, making an accurate understanding of the viscoelastic behavior critical. This challenge is complicated as these elastomers often operate over a broad range of deformation rates. Whereas research has demonstrated success in applying a nonlinear viscoelastic constitutive model to characterize the behavior of Very High Bond (VHB) 4910, robust predictions of the viscoelastic response over the entire range of time scales is still a significant challenge. An alternative formulation for viscoelastic modeling using fractional order calculus has shown significant improvement in predictive capabilities. While fractional calculus has been explored theoretically in the field of linear viscoelasticity, limited experimental validation and statistical evaluation of the underlying phenomena have been considered. In the present study, predictions across several orders of magnitude in deformation rates are validated against data using a single set of model parameters. Moreover, we illustrate the fractional order is material dependent by running complementary experiments and parameter estimation on the elastomer VHB 4949 as well as an auxetic foam. All results are statistically validated using Bayesian uncertainty methods to obtain posterior densities for the fractional order as well as the hyperelastic parameters.

Orientational order in smectic liquid-crystalline phases of amphiphilic diols

NASA Astrophysics Data System (ADS)

Giesselmann, Frank; Germer, Roland; Saipa, Alexander

2005-07-01

The thermotropic smectic phases of amphiphilic 2-(trans-4-n-alkylcyclohexyl)-propane-1,3-diols were investigated by means of small- and wide-angle x-ray scattering and values of the smectic (bi-)layer spacing, the orientational order parameters ⟨P2⟩ and ⟨P4⟩, the orientational distribution function as well as the intralayer correlation length were extracted from the scattering profiles. The results for the octyl homolog indicate that these smectic phases combine a very high degree of smectic one-dimensional-translational order with remarkably low orientational order, the order parameter of which (⟨P2⟩≈0.56) is far below those values typically found in nonamphiphilic smectics. This combination, quite exceptional in thermotropic smectics, most likely originates from the intermolecular hydrogen bonding between the terminal diol groups which seems to be the specific driving force in the formation of the thermotropic smectic structure in these amphiphiles and leads to a type of microphase segregation. Even in the absence of a solvent, the liquid-crystalline ordering of the amphiphilic mesogens comes close to the structure of the so-called neat soaps, found in lyotropic liquid crystals.

Structural and magnetic phase transitions in EuTi 1-xNb xO 3

DOE PAGES

Li, Ling; Morris, James R.; Koehler, Michael R.; ...

2015-07-30

Here, we investigate the structural and magnetic phase transitions in EuTi 1-xNb xO 3 (0≤x≤0.3) with synchrotron powder x-ray diffraction, resonant ultrasound spectroscopy, and magnetization measurements. Upon Nb doping, the Pmmore » $$\\bar{3}$$m ↔ I4/mcm structural transition shifts to higher temperatures and the room temperature lattice parameter increases while the magnitude of the octahedral tilting decreases. In addition, Nb substitution for Ti destabilizes the antiferromagnetic ground state of the parent compound and long-range ferromagnetic order is observed in the samples with x≥0.1. Moreover, the structural transition in pure and doped compounds is marked by a dramatic step-like softening of the elastic moduli near T S, which resembles that of SrTiO 3 and can be adequately modeled using the Landau free energy model employing the same coupling between strain and octahedral tilting order parameter as previously used to model SrTiO 3.« less

Dynamical susceptibility near a long-wavelength critical point with a nonconserved order parameter

NASA Astrophysics Data System (ADS)

Klein, Avraham; Lederer, Samuel; Chowdhury, Debanjan; Berg, Erez; Chubukov, Andrey

2018-04-01

We study the dynamic response of a two-dimensional system of itinerant fermions in the vicinity of a uniform (Q =0 ) Ising nematic quantum critical point of d - wave symmetry. The nematic order parameter is not a conserved quantity, and this permits a nonzero value of the fermionic polarization in the d - wave channel even for vanishing momentum and finite frequency: Π (q =0 ,Ωm)≠0 . For weak coupling between the fermions and the nematic order parameter (i.e., the coupling is small compared to the Fermi energy), we perturbatively compute Π (q =0 ,Ωm)≠0 over a parametrically broad range of frequencies where the fermionic self-energy Σ (ω ) is irrelevant, and use Eliashberg theory to compute Π (q =0 ,Ωm) in the non-Fermi-liquid regime at smaller frequencies, where Σ (ω )>ω . We find that Π (q =0 ,Ω ) is a constant, plus a frequency-dependent correction that goes as |Ω | at high frequencies, crossing over to |Ω| 1 /3 at lower frequencies. The |Ω| 1 /3 scaling holds also in a non-Fermi-liquid regime. The nonvanishing of Π (q =0 ,Ω ) gives rise to additional structure in the imaginary part of the nematic susceptibility χ″(q ,Ω ) at Ω >vFq , in marked contrast to the behavior of the susceptibility for a conserved order parameter. This additional structure may be detected in Raman scattering experiments in the d - wave geometry.

Dynamic modeling, property investigation, and adaptive controller design of serial robotic manipulators modeled with structural compliance

NASA Technical Reports Server (NTRS)

Tesar, Delbert; Tosunoglu, Sabri; Lin, Shyng-Her

1990-01-01

Research results on general serial robotic manipulators modeled with structural compliances are presented. Two compliant manipulator modeling approaches, distributed and lumped parameter models, are used in this study. System dynamic equations for both compliant models are derived by using the first and second order influence coefficients. Also, the properties of compliant manipulator system dynamics are investigated. One of the properties, which is defined as inaccessibility of vibratory modes, is shown to display a distinct character associated with compliant manipulators. This property indicates the impact of robot geometry on the control of structural oscillations. Example studies are provided to illustrate the physical interpretation of inaccessibility of vibratory modes. Two types of controllers are designed for compliant manipulators modeled by either lumped or distributed parameter techniques. In order to maintain the generality of the results, neither linearization is introduced. Example simulations are given to demonstrate the controller performance. The second type controller is also built for general serial robot arms and is adaptive in nature which can estimate uncertain payload parameters on-line and simultaneously maintain trajectory tracking properties. The relation between manipulator motion tracking capability and convergence of parameter estimation properties is discussed through example case studies. The effect of control input update delays on adaptive controller performance is also studied.

RMB identification based on polarization parameters inversion imaging

NASA Astrophysics Data System (ADS)

Liu, Guoyan; Gao, Kun; Liu, Xuefeng; Ni, Guoqiang

2016-10-01

Social order is threatened by counterfeit money. Conventional anti-counterfeit technology is much too old to identify its authenticity or not. The intrinsic difference between genuine notes and counterfeit notes is its paper tissue. In this paper a new technology of detecting RMB is introduced, the polarization parameter indirect microscopic imaging technique. A conventional reflection microscopic system is used as the basic optical system, and inserting into it with polarization-modulation mechanics. The near-field structural characteristics can be delivered by optical wave and material coupling. According to coupling and conduction physics, calculate the changes of optical wave parameters, then get the curves of the intensity of the image. By analyzing near-field polarization parameters in nanoscale, finally calculate indirect polarization parameter imaging of the fiber of the paper tissue in order to identify its authenticity.

A parameter optimization approach to controller partitioning for integrated flight/propulsion control application

NASA Technical Reports Server (NTRS)

Schmidt, Phillip; Garg, Sanjay; Holowecky, Brian

1992-01-01

A parameter optimization framework is presented to solve the problem of partitioning a centralized controller into a decentralized hierarchical structure suitable for integrated flight/propulsion control implementation. The controller partitioning problem is briefly discussed and a cost function to be minimized is formulated, such that the resulting 'optimal' partitioned subsystem controllers will closely match the performance (including robustness) properties of the closed-loop system with the centralized controller while maintaining the desired controller partitioning structure. The cost function is written in terms of parameters in a state-space representation of the partitioned sub-controllers. Analytical expressions are obtained for the gradient of this cost function with respect to parameters, and an optimization algorithm is developed using modern computer-aided control design and analysis software. The capabilities of the algorithm are demonstrated by application to partitioned integrated flight/propulsion control design for a modern fighter aircraft in the short approach to landing task. The partitioning optimization is shown to lead to reduced-order subcontrollers that match the closed-loop command tracking and decoupling performance achieved by a high-order centralized controller.

A parameter optimization approach to controller partitioning for integrated flight/propulsion control application

NASA Technical Reports Server (NTRS)

Schmidt, Phillip H.; Garg, Sanjay; Holowecky, Brian R.

1993-01-01

A parameter optimization framework is presented to solve the problem of partitioning a centralized controller into a decentralized hierarchical structure suitable for integrated flight/propulsion control implementation. The controller partitioning problem is briefly discussed and a cost function to be minimized is formulated, such that the resulting 'optimal' partitioned subsystem controllers will closely match the performance (including robustness) properties of the closed-loop system with the centralized controller while maintaining the desired controller partitioning structure. The cost function is written in terms of parameters in a state-space representation of the partitioned sub-controllers. Analytical expressions are obtained for the gradient of this cost function with respect to parameters, and an optimization algorithm is developed using modern computer-aided control design and analysis software. The capabilities of the algorithm are demonstrated by application to partitioned integrated flight/propulsion control design for a modern fighter aircraft in the short approach to landing task. The partitioning optimization is shown to lead to reduced-order subcontrollers that match the closed-loop command tracking and decoupling performance achieved by a high-order centralized controller.

Mapping the structural order of laser-induced periodic surface structures in thin polymer films by microfocus beam grazing incidence small-angle X-ray scattering.

PubMed

Martín-Fabiani, Ignacio; Rebollar, Esther; García-Gutiérrez, Mari Cruz; Rueda, Daniel R; Castillejo, Marta; Ezquerra, Tiberio A

2015-02-11

In this work we present an accurate mapping of the structural order of laser-induced periodic surface structures (LIPSS) in spin-coated thin polymer films, via a microfocus beam grazing incidence small-angle X-ray scattering (μGISAXS) scan, GISAXS modeling, and atomic force microscopy imaging all along the scanned area. This combined study has allowed the evaluation of the effects on LIPSS formation due to nonhomogeneous spatial distribution of the laser pulse energy, mapping with micrometric resolution the evolution of the period and degree of structural order of LIPSS across the laser beam diameter in a direction perpendicular to the polarization vector. The experiments presented go one step further toward controlling nanostructure formation in LIPSS through a deep understanding of the parameters that influence this process.

Least-squares sequential parameter and state estimation for large space structures

NASA Technical Reports Server (NTRS)

Thau, F. E.; Eliazov, T.; Montgomery, R. C.

1982-01-01

This paper presents the formulation of simultaneous state and parameter estimation problems for flexible structures in terms of least-squares minimization problems. The approach combines an on-line order determination algorithm, with least-squares algorithms for finding estimates of modal approximation functions, modal amplitudes, and modal parameters. The approach combines previous results on separable nonlinear least squares estimation with a regression analysis formulation of the state estimation problem. The technique makes use of sequential Householder transformations. This allows for sequential accumulation of matrices required during the identification process. The technique is used to identify the modal prameters of a flexible beam.

Triggered Snap-Through of Bistable Shells

NASA Astrophysics Data System (ADS)

Cai, Yijie; Huang, Shicheng; Trase, Ian; Hu, Nan; Chen, Zi

Elastic bistable shells are common structures in nature and engineering, such as the lobes of the Venus flytrap or the surface of a toy jumping poppers. Despite their ubiquity, the parameters that control the bistability of such structures are not well understood. In this study, we explore how the geometrical features of radially symmetric elastic shells affect the shape and potential energy of a shell's stable states, and how to tune certain parameters in order to generate a snap-through transition from a convex semi-stable state to concave stable state. We fabricated a series of elastic shells with varying geometric parameters out of silicone rubber and measured the resulting potential energy in the semi-stable state. Finite element simulations were also conducted in order to determine the deformation and stress in the shells during snap-through. It was found that the energy of the semi-stable state is controlled by only two geometric parameters and a dimensionless ratio. We also noted two distinct transitions during snap-through, one between monostability and semi-bistability (the state a popper toy is in before it snaps-through and jumps), and a second transition between semi-bistability and true bistability. This work shows that it is possible to use a set of simple parameters to tailor the energy landscape of an elastic shell in order to generate complex trigger motions for their potential use in smart applications. Z.C. acknowledge support from Society in Science-Branco Weiss Fellowship, administered by ETH Zurich.

Optical properties of the Tietz-Hua quantum well under the applied external fields

NASA Astrophysics Data System (ADS)

Kasapoglu, E.; Sakiroglu, S.; Ungan, F.; Yesilgul, U.; Duque, C. A.; Sökmen, I.

2017-12-01

In this study, the effects of the electric and magnetic fields as well as structure parameter- γ on the total absorption coefficient, including linear and third order nonlinear absorption coefficients for the optical transitions between any two subband in the Tietz-Hua quantum well have been investigated. The optical transitions were investigated by using the density matrix formalism and the perturbation expansion method. The Tietz-Hua quantum well becomes narrower (wider) when the γ - structure parameter increases (decreases) and so the energies of the bound states will be functions of this parameter. Therefore, we can provide the red or blue shift in the peak position of the absorption coefficient by changing the strength of the electric and magnetic fields as well as the structure parameters and these results can be used to adjust and control the optical properties of the Tietz-Hua quantum well.

Variability of morphometric parameters of human trabecular tissue from coxo-arthritis and osteoporotic samples.

PubMed

Marinozzi, Franco; Marinozzi, Andrea; Bini, Fabiano; Zuppante, Francesca; Pecci, Raffaella; Bedini, Rossella

2012-01-01

Morphometric and architectural bone parameters change in diseases such as osteoarthritis and osteoporosis. The mechanical strength of bone is primarily influenced by bone quantity and quality. Bone quality is defined by parameters such as trabecular thickness, trabecular separation, trabecular density and degree of anisotropy that describe the micro-architectural structure of bone. Recently, many studies have validated microtomography as a valuable investigative technique to assess bone morphometry, thanks to micro-CT non-destructive, non-invasive and reliability features, in comparison to traditional techniques such as histology. The aim of this study is the analysis by micro-computed tomography of six specimens, extracted from patients affected by osteoarthritis and osteoporosis, in order to observe the tridimensional structure and calculate several morphometric parameters.

Ginzburg-Landau theory for the solid-liquid interface of bcc elements

NASA Technical Reports Server (NTRS)

Shih, W. H.; Wang, Z. Q.; Zeng, X. C.; Stroud, D.

1987-01-01

Consideration is given to a simple order-parameter theory for the interfacial tension of body-centered-cubic solids in which the principal order parameter is the amplitude of the density wave at the smallest nonzero reciprocal-lattice vector of the solid. The parameters included in the theory are fitted to the measured heat of fusion, melting temperature, and solid-liquid density difference, and to the liquid structure factor and its temperature derivative at freezing. Good agreement is found with experiment for Na and Fe and the calculated anisotropy of the surface tension among different crystal faces is of the order of 2 percent. On the basis of various assumptions about the universal behavior of bcc crystals at melting, the formalism predicts that the surface tension is proportional to the heat of fusion per surface atom.

Monolithic Gyroidal Mesoporous Mixed Titanium–Niobium Nitrides

PubMed Central

2015-01-01

Mesoporous transition metal nitrides are interesting materials for energy conversion and storage applications due to their conductivity and durability. We present ordered mixed titanium–niobium (8:2, 1:1) nitrides with gyroidal network structures synthesized from triblock terpolymer structure-directed mixed oxides. The materials retain both macroscopic integrity and mesoscale ordering despite heat treatment up to 600 °C, without a rigid carbon framework as a support. Furthermore, the gyroidal lattice parameters were varied by changing polymer molar mass. This synthesis strategy may prove useful in generating a variety of monolithic ordered mesoporous mixed oxides and nitrides for electrode and catalyst materials. PMID:25122534

Structural short-range order of the β-Ti phase in bulk Ti-Fe-(Sn) nanoeutectic composites

NASA Astrophysics Data System (ADS)

Das, J.; Eckert, J.; Theissmann, R.

2006-12-01

The authors report lattice distortion and "ω-like" structural short-range order (SRO) of the β-Ti phase in a Ti-Fe-(Sn) bulk nanoeutectic composite prepared by slow cooling from the melt. The nanoeuetctic phases are chemically homogeneous, but the addition of Sn releases the local lattice strain, modifies the structural SRO, and prevents the formation of stacking faults in the body centered cubic (bcc) β-Ti phase resulting in improved plastic deformability. The elastic properties and the structural SRO of the β-Ti phase are proposed to be important parameters for developing advanced high strength, ductile Ti-base nanocomposite alloys.

Conformational Phase Diagram for Polymers Adsorbed on Ultrathin Nanowires

NASA Astrophysics Data System (ADS)

Vogel, Thomas; Bachmann, Michael

2010-05-01

We study the conformational behavior of a polymer adsorbed at an attractive stringlike nanowire and construct the complete structural phase diagram in dependence of the binding strength and effective thickness of the nanowire. For this purpose, Monte Carlo optimization techniques are employed to identify lowest-energy structures for a coarse-grained model of a polymer in contact with the nanowire. Among the representative conformations in the different phases are, for example, compact droplets attached to the wire and also nanotubelike monolayer films wrapping it in a very ordered way. We here systematically analyze low-energy shapes and structural order parameters to elucidate the transitions between the structural phases.

Conformational phase diagram for polymers adsorbed on ultrathin nanowires.

PubMed

Vogel, Thomas; Bachmann, Michael

2010-05-14

We study the conformational behavior of a polymer adsorbed at an attractive stringlike nanowire and construct the complete structural phase diagram in dependence of the binding strength and effective thickness of the nanowire. For this purpose, Monte Carlo optimization techniques are employed to identify lowest-energy structures for a coarse-grained model of a polymer in contact with the nanowire. Among the representative conformations in the different phases are, for example, compact droplets attached to the wire and also nanotubelike monolayer films wrapping it in a very ordered way. We here systematically analyze low-energy shapes and structural order parameters to elucidate the transitions between the structural phases.

Dark localized structures in a cavity filled with a left-handed material

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

Tlidi, Mustapha; Kockaert, Pascal; Gelens, Lendert

2011-07-15

We consider a nonlinear passive optical cavity filled with left-handed and right-handed materials and driven by a coherent injected beam. We assume that both left-handed and right-handed materials possess a Kerr focusing type of nonlinearity. We show that close to the zero-diffraction regime, high-order diffraction allows us to stabilize dark localized structures in this device. These structures consist of dips in the transverse profile of the intracavity field and do not exist without high-order diffraction. We analyze the snaking bifurcation diagram associated with these structures. Finally, a realistic estimation of the model parameters is provided.

Bootstrap percolation on spatial networks

NASA Astrophysics Data System (ADS)

Gao, Jian; Zhou, Tao; Hu, Yanqing

2015-10-01

Bootstrap percolation is a general representation of some networked activation process, which has found applications in explaining many important social phenomena, such as the propagation of information. Inspired by some recent findings on spatial structure of online social networks, here we study bootstrap percolation on undirected spatial networks, with the probability density function of long-range links’ lengths being a power law with tunable exponent. Setting the size of the giant active component as the order parameter, we find a parameter-dependent critical value for the power-law exponent, above which there is a double phase transition, mixed of a second-order phase transition and a hybrid phase transition with two varying critical points, otherwise there is only a second-order phase transition. We further find a parameter-independent critical value around -1, about which the two critical points for the double phase transition are almost constant. To our surprise, this critical value -1 is just equal or very close to the values of many real online social networks, including LiveJournal, HP Labs email network, Belgian mobile phone network, etc. This work helps us in better understanding the self-organization of spatial structure of online social networks, in terms of the effective function for information spreading.

Fractional order analysis of Sephadex gel structures: NMR measurements reflecting anomalous diffusion

NASA Astrophysics Data System (ADS)

Magin, Richard L.; Akpa, Belinda S.; Neuberger, Thomas; Webb, Andrew G.

2011-12-01

We report the appearance of anomalous water diffusion in hydrophilic Sephadex gels observed using pulse field gradient (PFG) nuclear magnetic resonance (NMR). The NMR diffusion data was collected using a Varian 14.1 Tesla imaging system with a home-built RF saddle coil. A fractional order analysis of the data was used to characterize heterogeneity in the gels for the dynamics of water diffusion in this restricted environment. Several recent studies of anomalous diffusion have used the stretched exponential function to model the decay of the NMR signal, i.e., exp[-( bD) α], where D is the apparent diffusion constant, b is determined the experimental conditions (gradient pulse separation, durations and strength), and α is a measure of structural complexity. In this work, we consider a different case where the spatial Laplacian in the Bloch-Torrey equation is generalized to a fractional order model of diffusivity via a complexity parameter, β, a space constant, μ, and a diffusion coefficient, D. This treatment reverts to the classical result for the integer order case. The fractional order decay model was fit to the diffusion-weighted signal attenuation for a range of b-values (0 < b < 4000 s mm -2). Throughout this range of b values, the parameters β, μ and D, were found to correlate with the porosity and tortuosity of the gel structure.

Derivatives of buckling loads and vibration frequencies with respect to stiffness and initial strain parameters

NASA Technical Reports Server (NTRS)

Haftka, Raphael T.; Cohen, Gerald A.; Mroz, Zenon

1990-01-01

A uniform variational approach to sensitivity analysis of vibration frequencies and bifurcation loads of nonlinear structures is developed. Two methods of calculating the sensitivities of bifurcation buckling loads and vibration frequencies of nonlinear structures, with respect to stiffness and initial strain parameters, are presented. A direct method requires calculation of derivatives of the prebuckling state with respect to these parameters. An adjoint method bypasses the need for these derivatives by using instead the strain field associated with the second-order postbuckling state. An operator notation is used and the derivation is based on the principle of virtual work. The derivative computations are easily implemented in structural analysis programs. This is demonstrated by examples using a general purpose, finite element program and a shell-of-revolution program.

Dependence of short and intermediate-range order on preparation in experimental and modeled pure a-Si

DOE PAGES

Holmstrom, Eero; Haberl, Bianca; Pakarinen, Olli H.; ...

2016-02-20

Variability in the short-to-intermediate range order of pure amorphous silicon prepared by different experimental and computational techniques is probed by measuring mass density, atomic coordination, bond-angle deviation, and dihedral angle deviation. It is found that there is significant variability in order parameters at these length scales in this archetypal covalently bonded, monoatomic system. This diversity strongly reflects preparation technique and thermal history in both experimental and simulated systems. Experiment and simulation do not fully quantitatively agree, partly due to differences in the way parameters are accessed. However, qualitative agreement in the trends is identified. Relaxed forms of amorphous silicon closelymore » resemble continuous random networks generated by a hybrid method of bond-switching Monte Carlo and molecular dynamics simulation. As-prepared ion implanted amorphous silicon can be adequately modeled using a structure generated from amorphization via ion bombardement using energetic recoils. Preparation methods which narrowly avoid crystallization such as experimental pressure-induced amorphization or simulated melt-quenching result in inhomogeneous structures that contain regions with significant variations in atomic ordering. Ad hoc simulated structures containing small (1 nm) diamond cubic crystal inclusions were found to possess relatively high bond-angle deviations and low dihedral angle deviations, a trend that could not be reconciled with any experimental material.« less

Estimation in SEM: A Concrete Example

ERIC Educational Resources Information Center

Ferron, John M.; Hess, Melinda R.

2007-01-01

A concrete example is used to illustrate maximum likelihood estimation of a structural equation model with two unknown parameters. The fitting function is found for the example, as are the vector of first-order partial derivatives, the matrix of second-order partial derivatives, and the estimates obtained from each iteration of the Newton-Raphson…

Higher-Order Item Response Models for Hierarchical Latent Traits

ERIC Educational Resources Information Center

Huang, Hung-Yu; Wang, Wen-Chung; Chen, Po-Hsi; Su, Chi-Ming

2013-01-01

Many latent traits in the human sciences have a hierarchical structure. This study aimed to develop a new class of higher order item response theory models for hierarchical latent traits that are flexible in accommodating both dichotomous and polytomous items, to estimate both item and person parameters jointly, to allow users to specify…

Transient analysis of an adaptive system for optimization of design parameters

NASA Technical Reports Server (NTRS)

Bayard, D. S.

1992-01-01

Averaging methods are applied to analyzing and optimizing the transient response associated with the direct adaptive control of an oscillatory second-order minimum-phase system. The analytical design methods developed for a second-order plant can be applied with some approximation to a MIMO flexible structure having a single dominant mode.

Phase coexistence and electric-field control of toroidal order in oxide superlattices.

PubMed

Damodaran, A R; Clarkson, J D; Hong, Z; Liu, H; Yadav, A K; Nelson, C T; Hsu, S-L; McCarter, M R; Park, K-D; Kravtsov, V; Farhan, A; Dong, Y; Cai, Z; Zhou, H; Aguado-Puente, P; García-Fernández, P; Íñiguez, J; Junquera, J; Scholl, A; Raschke, M B; Chen, L-Q; Fong, D D; Ramesh, R; Martin, L W

2017-10-01

Systems that exhibit phase competition, order parameter coexistence, and emergent order parameter topologies constitute a major part of modern condensed-matter physics. Here, by applying a range of characterization techniques, and simulations, we observe that in PbTiO 3 /SrTiO 3 superlattices all of these effects can be found. By exploring superlattice period-, temperature- and field-dependent evolution of these structures, we observe several new features. First, it is possible to engineer phase coexistence mediated by a first-order phase transition between an emergent, low-temperature vortex phase with electric toroidal order and a high-temperature ferroelectric a 1 /a 2 phase. At room temperature, the coexisting vortex and ferroelectric phases form a mesoscale, fibre-textured hierarchical superstructure. The vortex phase possesses an axial polarization, set by the net polarization of the surrounding ferroelectric domains, such that it possesses a multi-order-parameter state and belongs to a class of gyrotropic electrotoroidal compounds. Finally, application of electric fields to this mixed-phase system permits interconversion between the vortex and the ferroelectric phases concomitant with order-of-magnitude changes in piezoelectric and nonlinear optical responses. Our findings suggest new cross-coupled functionalities.

Phase coexistence and electric-field control of toroidal order in oxide superlattices

NASA Astrophysics Data System (ADS)

Damodaran, A. R.; Clarkson, J. D.; Hong, Z.; Liu, H.; Yadav, A. K.; Nelson, C. T.; Hsu, S.-L.; McCarter, M. R.; Park, K.-D.; Kravtsov, V.; Farhan, A.; Dong, Y.; Cai, Z.; Zhou, H.; Aguado-Puente, P.; García-Fernández, P.; Íñiguez, J.; Junquera, J.; Scholl, A.; Raschke, M. B.; Chen, L.-Q.; Fong, D. D.; Ramesh, R.; Martin, L. W.

2017-10-01

Systems that exhibit phase competition, order parameter coexistence, and emergent order parameter topologies constitute a major part of modern condensed-matter physics. Here, by applying a range of characterization techniques, and simulations, we observe that in PbTiO3/SrTiO3 superlattices all of these effects can be found. By exploring superlattice period-, temperature- and field-dependent evolution of these structures, we observe several new features. First, it is possible to engineer phase coexistence mediated by a first-order phase transition between an emergent, low-temperature vortex phase with electric toroidal order and a high-temperature ferroelectric a1/a2 phase. At room temperature, the coexisting vortex and ferroelectric phases form a mesoscale, fibre-textured hierarchical superstructure. The vortex phase possesses an axial polarization, set by the net polarization of the surrounding ferroelectric domains, such that it possesses a multi-order-parameter state and belongs to a class of gyrotropic electrotoroidal compounds. Finally, application of electric fields to this mixed-phase system permits interconversion between the vortex and the ferroelectric phases concomitant with order-of-magnitude changes in piezoelectric and nonlinear optical responses. Our findings suggest new cross-coupled functionalities.

Phase coexistence and electric-field control of toroidal order in oxide superlattices

DOE PAGES

Damodaran, A. R.; Clarkson, J. D.; Hong, Z.; ...

2017-08-07

Systems that exhibit phase competition, order parameter coexistence, and emergent order parameter topologies constitute a major part of modern condensed-matter physics. Here, by applying a range of characterization techniques, and simulations, we observe that in PbTiO 3/SrTiO 3 superlattices all of these effects can be found. By exploring superlattice period-, temperature- and field-dependent evolution of these structures, we observe several new features. First, it is possible to engineer phase coexistence mediated by a first-order phase transition between an emergent, low-temperature vortex phase with electric toroidal order and a high-temperature ferroelectric a 1/a 2 phase. At room temperature, the coexisting vortexmore » and ferroelectric phases form a mesoscale, fibre-textured hierarchical superstructure. The vortex phase possesses an axial polarization, set by the net polarization of the surrounding ferroelectric domains, such that it possesses a multi-order-parameter state and belongs to a class of gyrotropic electrotoroidal compounds. Finally, application of electric fields to this mixed-phase system permits interconversion between the vortex and the ferroelectric phases concomitant with order-of-magnitude changes in piezoelectric and nonlinear optical responses. Here, our findings suggest new cross-coupled functionalities.« less

The surface-induced spatial-temporal structures in confined binary alloys

NASA Astrophysics Data System (ADS)

Krasnyuk, Igor B.; Taranets, Roman M.; Chugunova, Marina

2014-12-01

This paper examines surface-induced ordering in confined binary alloys. The hyperbolic initial boundary value problem (IBVP) is used to describe a scenario of spatiotemporal ordering in a disordered phase for concentration of one component of binary alloy and order parameter with non-linear dynamic boundary conditions. This hyperbolic model consists of two coupled second order differential equations for order parameter and concentration. It also takes into account effects of the “memory” on the ordering of atoms and their densities in the alloy. The boundary conditions characterize surface velocities of order parameter and concentration changing which is due to surface (super)cooling on walls confining the binary alloy. It is shown that for large times there are three classes of dynamic non-linear boundary conditions which lead to three different types of attractor’s elements for the IBVP. Namely, the elements of attractor are the limit periodic simple shock waves with fronts of “discontinuities” Γ. If Γ is finite, then the attractor contains spatiotemporal functions of relaxation type. If Γ is infinite and countable then we observe the functions of pre-turbulent type. If Γ is infinite and uncountable then we obtain the functions of turbulent type.

Anomalies of thermal expansion and electrical resistivity of layered cobaltates YBaCo2O5 + x : The role of oxygen chain ordering

NASA Astrophysics Data System (ADS)

Zhdanov, K. R.; Kameneva, M. Yu.; Kozeeva, L. P.; Lavrov, A. N.

2016-08-01

Layered cobaltates YBaCo2O5 + x have been investigated in the oxygen concentration range 0.23 ≤ x ≤ 0.52. It has been revealed that the oxygen ordering plays the key role in the appearance of anomalies in temperature dependences of structural parameters and electron transport. It has been shown that the orthorhombic lattice distortion caused by oxygen chain ordering is a necessary "trigger" for the phase transition from the insulating state to the metallic state at T ≈ 290-295 K, after which the orthorhombic distortion is significantly more pronounced. In the boundary region of the cobaltate compositions, where the oxygen ordering has a partial or local character, there are additional low-temperature (100-240 K) structural and resistive features with a large hysteresis. The observed anomalies can be explained by a change in the spin state of the cobalt ions, which is extremely sensitive to parameters of the crystal field acting on the ions, as well as by the spin-transition-induced delocalization of electrons.

Topological entanglement Rényi entropy and reduced density matrix structure.

PubMed

Flammia, Steven T; Hamma, Alioscia; Hughes, Taylor L; Wen, Xiao-Gang

2009-12-31

We generalize the topological entanglement entropy to a family of topological Rényi entropies parametrized by a parameter alpha, in an attempt to find new invariants for distinguishing topologically ordered phases. We show that, surprisingly, all topological Rényi entropies are the same, independent of alpha for all nonchiral topological phases. This independence shows that topologically ordered ground-state wave functions have reduced density matrices with a certain simple structure, and no additional universal information can be extracted from the entanglement spectrum.

Topological Entanglement Rényi Entropy and Reduced Density Matrix Structure

NASA Astrophysics Data System (ADS)

Flammia, Steven T.; Hamma, Alioscia; Hughes, Taylor L.; Wen, Xiao-Gang

2009-12-01

We generalize the topological entanglement entropy to a family of topological Rényi entropies parametrized by a parameter α, in an attempt to find new invariants for distinguishing topologically ordered phases. We show that, surprisingly, all topological Rényi entropies are the same, independent of α for all nonchiral topological phases. This independence shows that topologically ordered ground-state wave functions have reduced density matrices with a certain simple structure, and no additional universal information can be extracted from the entanglement spectrum.

Monopole HOMs Dumping in the LCLS-II 1.3 GHz Structure

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

Lunin, Andrei; Khabiboulline, Timergali; Solyak, Nikolay

2017-05-01

Developing an upgrade of Linac Coherent Light Source (LCLS-II) is currently underway. The central part of LCLS-II is a continuous wave superconducting RF (CW SRF) electron linac. High order modes (HOMs) excited in SRF structures by passing beam may deteriorate beam quality and affect beam stability. In this paper we report the simulation results of monopole High Order Modes (HOM) spectrum in the 1.3 GHz accelerating structure. Optimum parameters of the HOM feedthrough are suggested for minimizing RF losses on the HOM antenna tip and for preserving an efficiency of monopole HOMs damping simultaneously.

The effect of long-range order on the elastic properties of Cu3Au

NASA Astrophysics Data System (ADS)

Wang, Gui-Sheng; Krisztina Delczeg-Czirjak, Erna; Hu, Qing-Miao; Kokko, Kalevi; Johansson, Börje; Vitos, Levente

2013-02-01

Ab initio calculations, based on the exact muffin-tin orbitals method are used to determine the elastic properties of Cu-Au alloys with Au/Cu ratio 1/3. The compositional disorder is treated within the coherent potential approximation. The lattice parameters and single-crystal elastic constants are calculated for different partially ordered structures ranging from the fully ordered L12 to the random face centered cubic lattice. It is shown that the theoretical elastic constants follow a clear trend with the degree of chemical order: namely, C11 and C12 decrease, whereas C44 remains nearly constant with increasing disorder. The present results are in line with the experimental findings that the impact of the chemical ordering on the fundamental elastic parameters is close to the resolution of the available experimental and theoretical tools.

Multiple scales and phases in discrete chains with application to folded proteins

NASA Astrophysics Data System (ADS)

Sinelnikova, A.; Niemi, A. J.; Nilsson, Johan; Ulybyshev, M.

2018-05-01

Chiral heteropolymers such as large globular proteins can simultaneously support multiple length scales. The interplay between the different scales brings about conformational diversity, determines the phase properties of the polymer chain, and governs the structure of the energy landscape. Most importantly, multiple scales produce complex dynamics that enable proteins to sustain live matter. However, at the moment there is incomplete understanding of how to identify and distinguish the various scales that determine the structure and dynamics of a complex protein. Here we address this impending problem. We develop a methodology with the potential to systematically identify different length scales, in the general case of a linear polymer chain. For this we introduce and analyze the properties of an order parameter that can both reveal the presence of different length scales and can also probe the phase structure. We first develop our concepts in the case of chiral homopolymers. We introduce a variant of Kadanoff's block-spin transformation to coarse grain piecewise linear chains, such as the C α backbone of a protein. We derive analytically, and then verify numerically, a number of properties that the order parameter can display, in the case of a chiral polymer chain. In particular, we propose that in the case of a chiral heteropolymer the order parameter can reveal traits of several different phases, contingent on the length scale at which it is scrutinized. We confirm that this is the case with crystallographic protein structures in the Protein Data Bank. Thus our results suggest relations between the scales, the phases, and the complexity of folding pathways.

Assessment of technical condition of concrete pavement by the example of district road

NASA Astrophysics Data System (ADS)

Linek, M.; Nita, P.; Żebrowski, W.; Wolka, P.

2018-05-01

The article presents the comprehensive assessment of concrete pavement condition. Analyses included the district road located in the swietokrzyskie province, used for 11 years. Comparative analyses were conducted twice. The first analysis was carried out after 9 years of pavement operation, in 2015. In order to assess the extent of pavement degradation, the tests were repeated in 2017. Within the scope of field research, the traffic intensity within the analysed road section was determined. Visual assessment of pavement condition was conducted, according to the guidelines included in SOSN-B. Visual assessment can be extended by ground-penetrating radar measurements which allow to provide comprehensive assessment of the occurred structure changes within its entire thickness and length. The assessment included also performance parameters, i.e. pavement regularity, surface roughness and texture. Extension of test results by the assessment of changes in internal structure of concrete composite and structure observations by means of Scanning Electron Microscope allow for the assessment of parameters of internal structure of hardened concrete. Supplementing the observations of internal structure by means of computed tomography scan provides comprehensive information of possible discontinuities and composite structure. According to the analysis of the obtained results, conclusions concerning the analysed pavement condition were reached. It was determined that the pavement is distinguished by high performance parameters, its condition is good and it does not require any repairs. Maintenance treatment was suggested in order to extend the period of proper operation of the analysed pavement.

Interdependence of spin structure, anion height and electronic structure of BaFe{sub 2}As{sub 2}

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

Sen, Smritijit, E-mail: smritijit.sen@gmail.com; Ghosh, Haranath, E-mail: hng@rrcat.gov.in; Homi Bhabha National Institute, Anushaktinagar, Mumbai, 400094

2016-05-06

Superconducting as well as other electronic properties of Fe-based superconductors are quite sensitive to the structural parameters specially, on anion height which is intimately related to z{sub As}, the fractional z co-ordinate of As atom. Due to presence of strong magnetic fluctuation in these Fe-based superconductors, optimized structural parameters (lattice parameters a, b, c) including z{sub As} using density functional theory (DFT) under generalized gradient approximation (GGA) does not match experimental values accurately. In this work, we show that the optimized value of z{sub As} is strongly influenced by the spin structures in the orthorhombic phase of BaFe{sub 2}As{sub 2}more » system. We take all possible spin structures for the orthorhombic BaFe{sub 2}As{sub 2} system and then optimize z{sub As}. Using these optimized structures we calculate electronic structures like density of states, band structures etc., for each spin configurations. From these studies we show that the electronic structure, orbital order which is responsible for structural as well as related to nematic transition, are significantly influenced by the spin structures.« less

Care during freeze-drying of bovine pericardium tissue to be used as a biomaterial: a comparative study.

PubMed

Polak, Roberta; Pitombo, Ronaldo N M

2011-10-01

Bovine pericardium (BP) tissue is widely used in the manufacture of bioprosthetics. The effects of freeze-drying on the BP tissue have been studied by some researchers in order to decrease their cytotoxicity due to preservation in formaldehyde solution, and to increase the lifetime of the product in storage. This study was undertaken in order to study the effect of freeze-drying in the structure of BP. To perform this study BP samples were freeze-dried in two different types of freeze-dryers available in our laboratory: a laboratory freeze-dryer, in which it was not possible to control parameters and a pilot freeze-dryer, wherein all parameters during freezing and drying were controlled. After freeze-drying processes, samples were analyzed by SEM, Raman spectroscopy, tensile strength, water uptake tests and TEM. In summary, it has been demonstrated that damages occur in collagen fibers by the loss of bulk water of collagen structure implicating in a drastic decreasing of BP mechanical properties due to its structural alterations. Moreover, it was proven that the collagen fibrils suffered breakage at some points, which can be attributed to the uncontrolled parameters during drying. Copyright © 2011 Elsevier Inc. All rights reserved.

Emergent odd-parity multipoles and magnetoelectric effects on a diamond structure: Implication for the 5 d transition metal oxides A OsO4 (A =K ,Rb, and Cs)

NASA Astrophysics Data System (ADS)

Hayami, Satoru; Kusunose, Hiroaki; Motome, Yukitoshi

2018-01-01

We report our theoretical predictions on the linear magnetoelectric (ME) effects originating from odd-parity multipoles associated with spontaneous spin and orbital ordering on a diamond structure. We derive a two-orbital model for d electrons in eg orbitals by including the effective spin-orbit coupling which arises from the mixing between eg and t2 g orbitals. We show that the model acquires a net antisymmetric spin-orbit coupling once staggered spin and orbital orders occur spontaneously. The staggered orders are accompanied by odd-parity multipoles: magnetic monopole, quadrupoles, and toroidal dipoles. We classify the types of the odd-parity multipoles according to the symmetry of the spin and orbital orders. Furthermore, by computing the ME tensor using the linear response theory, we show that the staggered orders induce a variety of the linear ME responses. We elaborate all possible ME responses for each staggered order, which are useful to identify the order parameter and to detect the odd-parity multipoles by measuring the ME effects. We also elucidate the effect of lowering symmetry by a tetragonal distortion, which leads to richer ME responses. The implications of our results are discussed for the 5 d transition metal oxides, A OsO4 (A =K,Rb, and Cs) , in which the order parameters are not fully identified.

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

Kim, Sang Beom; Dsilva, Carmeline J.; Debenedetti, Pablo G., E-mail: pdebene@princeton.edu

Understanding the mechanisms by which proteins fold from disordered amino-acid chains to spatially ordered structures remains an area of active inquiry. Molecular simulations can provide atomistic details of the folding dynamics which complement experimental findings. Conventional order parameters, such as root-mean-square deviation and radius of gyration, provide structural information but fail to capture the underlying dynamics of the protein folding process. It is therefore advantageous to adopt a method that can systematically analyze simulation data to extract relevant structural as well as dynamical information. The nonlinear dimensionality reduction technique known as diffusion maps automatically embeds the high-dimensional folding trajectories inmore » a lower-dimensional space from which one can more easily visualize folding pathways, assuming the data lie approximately on a lower-dimensional manifold. The eigenvectors that parametrize the low-dimensional space, furthermore, are determined systematically, rather than chosen heuristically, as is done with phenomenological order parameters. We demonstrate that diffusion maps can effectively characterize the folding process of a Trp-cage miniprotein. By embedding molecular dynamics simulation trajectories of Trp-cage folding in diffusion maps space, we identify two folding pathways and intermediate structures that are consistent with the previous studies, demonstrating that this technique can be employed as an effective way of analyzing and constructing protein folding pathways from molecular simulations.« less

Substrate stiffness-modulated registry phase correlations in cardiomyocytes map structural order to coherent beating

NASA Astrophysics Data System (ADS)

Dasbiswas, K.; Majkut, S.; Discher, D. E.; Safran, Samuel A.

2015-01-01

Recent experiments show that both striation, an indication of the structural registry in muscle fibres, as well as the contractile strains produced by beating cardiac muscle cells can be optimized by substrate stiffness. Here we show theoretically how the substrate rigidity dependence of the registry data can be mapped onto that of the strain measurements. We express the elasticity-mediated structural registry as a phase-order parameter using a statistical physics approach that takes the noise and disorder inherent in biological systems into account. By assuming that structurally registered myofibrils also tend to beat in phase, we explain the observed dependence of both striation and strain measurements of cardiomyocytes on substrate stiffness in a unified manner. The agreement of our ideas with experiment suggests that the correlated beating of heart cells may be limited by the structural order of the myofibrils, which in turn is regulated by their elastic environment.

Electronic origin of structural transition in 122 Fe based superconductors

NASA Astrophysics Data System (ADS)

Ghosh, Haranath; Sen, Smritijit; Ghosh, Abyay

2017-03-01

Direct quantitative correlations between the orbital order and orthorhombicity is achieved in a number of Fe-based superconductors of 122 family. The former (orbital order) is calculated from first principles simulations using experimentally determined doping and temperature dependent structural parameters while the latter (the orthorhombicity) is taken from already established experimental studies; when normalized, both the above quantities quantitatively corresponds to each other in terms of their doping as well as temperature variations. This proves that the structural transition in Fe-based materials is electronic in nature due to orbital ordering. An universal correlations among various structural parameters and electronic structure are also obtained. Most remarkable among them is the mapping of two Fe-Fe distances in the low temperature orthorhombic phase, with the band energies Edxz, Edyz of Fe at the high symmetry points of the Brillouin zone. The fractional co-ordinate zAs of As which essentially determines anion height is inversely (directly) proportional to Fe-As bond distances (with exceptions of K doped BaFe2As2) for hole (electron) doped materials as a function of doping. On the other hand, Fe-As bond-distance is found to be inversely (directly) proportional to the density of states at the Fermi level for hole (electron) doped systems. Implications of these results to current issues of Fe based superconductivity are discussed.

Nature of the tensor order in Cd 2 Re 2 O 7

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

Di Matteo, S.; Norman, M. R.

The pyrochlore metal Cd 2Re 2O 7 has been recently investigated by second-harmonic generation (SHG) reflectivity. In this paper, we develop a general formalism that allows for the identification of the relevant tensor components of the SHG from azimuthal scans. We demonstrate that the secondary order parameter identified by SHG at the structural phase transition is the x 2 - y 2 component of the axial toroidal quadrupole. This differs from the 3z 2 - r 2 symmetry of the atomic displacements associated with the I4m2 crystal structure that was previously thought to be its origin. Within the same formalism,more » we suggest that the primary order parameter detected in the SHG experiment is the 3z 2 - r 2 component of the magnetic quadrupole. We discuss the general mechanism driving the phase transition in our proposed framework, and suggest experiments, particularly resonant x-ray scattering ones, that could clarify this issue.« less

First and Higher Order Effects on Zero Order Radiative Transfer Model

NASA Astrophysics Data System (ADS)

Neelam, M.; Mohanty, B.

2014-12-01

Microwave radiative transfer model are valuable tool in understanding the complex land surface interactions. Past literature has largely focused on local sensitivity analysis for factor priotization and ignoring the interactions between the variables and uncertainties around them. Since land surface interactions are largely nonlinear, there always exist uncertainties, heterogeneities and interactions thus it is important to quantify them to draw accurate conclusions. In this effort, we used global sensitivity analysis to address the issues of variable uncertainty, higher order interactions, factor priotization and factor fixing for zero-order radiative transfer (ZRT) model. With the to-be-launched Soil Moisture Active Passive (SMAP) mission of NASA, it is very important to have a complete understanding of ZRT for soil moisture retrieval to direct future research and cal/val field campaigns. This is a first attempt to use GSA technique to quantify first order and higher order effects on brightness temperature from ZRT model. Our analyses reflect conditions observed during the growing agricultural season for corn and soybeans in two different regions in - Iowa, U.S.A and Winnipeg, Canada. We found that for corn fields in Iowa, there exist significant second order interactions between soil moisture, surface roughness parameters (RMS height and correlation length) and vegetation parameters (vegetation water content, structure and scattering albedo), whereas in Winnipeg, second order interactions are mainly due to soil moisture and vegetation parameters. But for soybean fields in both Iowa and Winnipeg, we found significant interactions only to exist between soil moisture and surface roughness parameters.

Controlling the interparticle spacing of Au-salt loaded micelles and Au nanoparticles on flat surfaces.

PubMed

Bansmann, J; Kielbassa, S; Hoster, H; Weigl, F; Boyen, H G; Wiedwald, U; Ziemann, P; Behm, R J

2007-09-25

The self-organization of diblock copolymers into micellar structures in an appropriate solvent allows the deposition of well ordered arrays of pure metal and alloy nanoparticles on flat surfaces with narrow distributions in particle size and interparticle spacing. Here we investigated the influence of the materials (substrate and polymer) and deposition parameters (temperature and emersion velocity) on the deposition of metal salt loaded micelles by dip-coating from solution and on the order and inter-particle spacing of the micellar deposits and thus of the metal nanoparticle arrays resulting after plasma removal of the polymer shell. For identical substrate and polymer, variation of the process parameters temperature and emersion velocity enables the controlled modification of the interparticle distance within a certain length regime. Moreover, also the degree of hexagonal order of the final array depends sensitively on these parameters.

Using model order tests to determine sensory inputs in a motion study

NASA Technical Reports Server (NTRS)

Repperger, D. W.; Junker, A. M.

1977-01-01

In the study of motion effects on tracking performance, a problem of interest is the determination of what sensory inputs a human uses in controlling his tracking task. In the approach presented here a simple canonical model (FID or a proportional, integral, derivative structure) is used to model the human's input-output time series. A study of significant changes in reduction of the output error loss functional is conducted as different permutations of parameters are considered. Since this canonical model includes parameters which are related to inputs to the human (such as the error signal, its derivatives and integration), the study of model order is equivalent to the study of which sensory inputs are being used by the tracker. The parameters are obtained which have the greatest effect on reducing the loss function significantly. In this manner the identification procedure converts the problem of testing for model order into the problem of determining sensory inputs.

Magnetic field effect on the structural properties of a peptide model: Molecular dynamics simulation study

NASA Astrophysics Data System (ADS)

Housaindokht, Mohammad Reza; Moosavi, Fatemeh

2018-06-01

The effect of magnetization on the properties of a system containing a peptide model is studied by molecular dynamics simulation at a range of 298-318 K. Two mole fractions of 0.001 and 0.002 of peptide were simulated and the variation of hydrogen bond number, orientational ordering parameter, gyration radius, mean square displacement, as well as radial distribution function, were under consideration. The results show that applying magnetic field will increase the number of hydrogen bonds between water molecules by clustering them and decreases the interaction of water and peptide. This reduction may cause more available free space and enhance the movement of the peptide. As a result, the diffusion coefficient of the peptide becomes greater and its conformation changes. Orientational ordering parameter besides radius of gyration demonstrates that peptide is expanded by static magnetic field and its orientational ordering parameter is affected.

Local structure of dilute aqueous DMSO solutions, as seen from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Idrissi, Abdenacer; Marekha, Bogdan A.; Barj, Mohammed; Miannay, François Alexandre; Takamuku, Toshiyuki; Raptis, Vasilios; Samios, Jannis; Jedlovszky, Pál

2017-06-01

The information about the structure of dimethyl sulfoxide (DMSO)-water mixtures at relatively low DMSO mole fractions is an important step in order to understand their cryoprotective properties as well as the solvation process of proteins and amino acids. Classical MD simulations, using the potential model combination that best reproduces the free energy of mixing of these compounds, are used to analyze the local structure of DMSO-water mixtures at DMSO mole fractions below 0.2. Significant changes in the local structure of DMSO are observed around the DMSO mole fraction of 0.1. The array of evidence, based on the cluster and the metric and topological parameters of the Voronoi polyhedra distributions, indicates that these changes are associated with the simultaneous increase of the number of DMSO-water and decrease of water-water hydrogen bonds with increasing DMSO concentration. The inversion between the dominance of these two types of H-bonds occurs around XDMSO = 0.1, above which the DMSO-DMSO interactions also start playing an important role. In other words, below the DMSO mole fraction of 0.1, DMSO molecules are mainly solvated by water molecules, while above it, their solvation shell consists of a mixture of water and DMSO. The trigonal, tetrahedral, and trigonal bipyramidal distributions of water shift to lower corresponding order parameter values indicating the loosening of these orientations. Adding DMSO does not affect the hydrogen bonding between a reference water molecule and its first neighbor hydrogen bonded water molecules, while it increases the bent hydrogen bond geometry involving the second ones. The close-packed local structure of the third, fourth, and fifth water neighbors also is reinforced. In accordance with previous theoretical and experimental data, the hydrogen bonding between water and the first, the second, and the third DMSO neighbors is stronger than that with its corresponding water neighbors. At a given DMSO mole fraction, the behavior of the intensity of the high orientational order parameter values indicates that water molecules are more ordered in the vicinity of the hydrophilic group while their structure is close-packed near the hydrophobic group of DMSO.

Variations of water's local-structure induced by solvation of NaCl

NASA Astrophysics Data System (ADS)

Gu, Bin; Zhang, Feng-Shou; Huang, Yu-Gai; Fang, Xia

2010-03-01

The researches on the structure of water and its changes induced by solutes are of enduring interests. The changes of the local structure of liquid water induced by NaCl solute under ambient conditions are studied and presented quantitatively with some order parameters and visualized with 2-body and 3-body correlation functions. The results show that, after the NaCl are solvated, the translational order t of water is decreased for the suppression of the second hydration shells around H2O molecules; the tetrahedral order (q) of water is also decreased and its favorite distribution peak moves from 0.76 to 0.5. In addition, the orientational freedom k and the diffusion coefficient D of water molecules are reduced because of new formed hydrogen-bonding structures between water and solvated ions.

Granule-by-granule reconstruction of a sandpile from x-ray microtomography data

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

Seidler, G. T.; Martinez, G.; Seeley, L. H.

2000-12-01

Mesoscale disordered materials are ubiquitous in industry and in the environment. Any fundamental understanding of the transport and mechanical properties of such materials must follow from a thorough understanding of their structure. However, in the overwhelming majority of cases, experimental characterization of such materials has been limited to first- and second-order structural correlation functions, i.e., the mean filling fraction and the structural autocorrelation function. We report here the successful combination of synchrotron x-ray microtomography and image processing to determine the full three-dimensional real-space structure of a model disordered material, a granular bed of relatively monodisperse glass spheres. Specifically, we determinemore » the center location and the local connectivity of each granule. This complete knowledge of structure can be used to calculate otherwise inaccessible high-order correlation functions. We analyze nematic order parameters for contact bonds to characterize the geometric anisotropy or fabric induced by the sample boundary conditions. Away from the boundaries we find short-range bond orientational order exhibiting characteristics of the underlying polytetrahedral structure.« less

Effects of random initial conditions on the dynamical scaling behaviors of a fixed-energy Manna sandpile model in one dimension

NASA Astrophysics Data System (ADS)

Kwon, Sungchul; Kim, Jin Min

2015-01-01

For a fixed-energy (FE) Manna sandpile model in one dimension, we investigate the effects of random initial conditions on the dynamical scaling behavior of an order parameter. In the FE Manna model, the density ρ of total particles is conserved, and an absorbing phase transition occurs at ρc as ρ varies. In this work, we show that, for a given ρ , random initial distributions of particles lead to the domain structure in which domains with particle densities higher and lower than ρc alternate with each other. In the domain structure, the dominant length scale is the average domain length, which increases via the coalescence of adjacent domains. At ρc, the domain structure slows down the decay of an order parameter and also causes anomalous finite-size effects, i.e., power-law decay followed by an exponential one before the quasisteady state. As a result, the interplay of particle conservation and random initial conditions causes the domain structure, which is the origin of the anomalous dynamical scaling behaviors for random initial conditions.

Optimum design of structures subject to general periodic loads

NASA Technical Reports Server (NTRS)

Reiss, Robert; Qian, B.

1989-01-01

A simplified version of Icerman's problem regarding the design of structures subject to a single harmonic load is discussed. The nature of the restrictive conditions that must be placed on the design space in order to ensure an analytic optimum are discussed in detail. Icerman's problem is then extended to include multiple forcing functions with different driving frequencies. And the conditions that now must be placed upon the design space to ensure an analytic optimum are again discussed. An important finding is that all solutions to the optimality condition (analytic stationary design) are local optima, but the global optimum may well be non-analytic. The more general problem of distributing the fixed mass of a linear elastic structure subject to general periodic loads in order to minimize some measure of the steady state deflection is also considered. This response is explicitly expressed in terms of Green's functional and the abstract operators defining the structure. The optimality criterion is derived by differentiating the response with respect to the design parameters. The theory is applicable to finite element as well as distributed parameter models.

Cosmic structures and gravitational waves in ghost-free scalar-tensor theories of gravity

NASA Astrophysics Data System (ADS)

Bartolo, Nicola; Karmakar, Purnendu; Matarrese, Sabino; Scomparin, Mattia

2018-05-01

We study cosmic structures in the quadratic Degenerate Higher Order Scalar Tensor (qDHOST) model, which has been proposed as the most general scalar-tensor theory (up to quadratic dependence on the covariant derivatives of the scalar field), which is not plagued by the presence of ghost instabilities. We then study a static, spherically symmetric object embedded in de Sitter space-time for the qDHOST model. This model exhibits breaking of the Vainshtein mechanism inside the cosmic structure and Schwarzschild-de Sitter space-time outside, where General Relativity (GR) can be recovered within the Vainshtein radius. We constrained the parameters of the qDHOST model by requiring the validity of the Vainshtein screening mechanism inside the cosmic structures and the consistency with the recently established bounds on gravitational wave speed from GW170817/GRB170817A event. We find that these two constraints rule out the same set of parameters, corresponding to the Lagrangians that are quadratic in second-order derivatives of the scalar field, for the shift symmetric qDHOST.

Unique atom hyper-kagome order in Na4Ir3O8 and in low-symmetry spinel modifications.

PubMed

Talanov, V M; Shirokov, V B; Talanov, M V

2015-05-01

Group-theoretical and thermodynamic methods of the Landau theory of phase transitions are used to investigate the hyper-kagome atomic order in structures of ordered spinels and a spinel-like Na4Ir3O8 crystal. The formation of an atom hyper-kagome sublattice in Na4Ir3O8 is described theoretically on the basis of the archetype (hypothetical parent structure/phase) concept. The archetype structure of Na4Ir3O8 has a spinel-like structure (space group Fd\\bar 3m) and composition [Na1/2Ir3/2](16d)[Na3/2](16c)O(32e)4. The critical order parameter which induces hypothetical phase transition has been stated. It is shown that the derived structure of Na4Ir3O8 is formed as a result of the displacements of Na, Ir and O atoms, and ordering of Na, Ir and O atoms, ordering dxy, dxz, dyz orbitals as well. Ordering of all atoms takes place according to the type 1:3. Ir and Na atoms form an intriguing atom order: a network of corner-shared Ir triangles called a hyper-kagome lattice. The Ir atoms form nanoclusters which are named decagons. The existence of hyper-kagome lattices in six types of ordered spinel structures is predicted theoretically. The structure mechanisms of the formation of the predicted hyper-kagome atom order in some ordered spinel phases are established. For a number of cases typical diagrams of possible crystal phase states are built in the framework of the Landau theory of phase transitions. Thermodynamical conditions of hyper-kagome order formation are discussed by means of these diagrams. The proposed theory is in accordance with experimental data.

Significance of settling model structures and parameter subsets in modelling WWTPs under wet-weather flow and filamentous bulking conditions.

PubMed

Ramin, Elham; Sin, Gürkan; Mikkelsen, Peter Steen; Plósz, Benedek Gy

2014-10-15

Current research focuses on predicting and mitigating the impacts of high hydraulic loadings on centralized wastewater treatment plants (WWTPs) under wet-weather conditions. The maximum permissible inflow to WWTPs depends not only on the settleability of activated sludge in secondary settling tanks (SSTs) but also on the hydraulic behaviour of SSTs. The present study investigates the impacts of ideal and non-ideal flow (dry and wet weather) and settling (good settling and bulking) boundary conditions on the sensitivity of WWTP model outputs to uncertainties intrinsic to the one-dimensional (1-D) SST model structures and parameters. We identify the critical sources of uncertainty in WWTP models through global sensitivity analysis (GSA) using the Benchmark simulation model No. 1 in combination with first- and second-order 1-D SST models. The results obtained illustrate that the contribution of settling parameters to the total variance of the key WWTP process outputs significantly depends on the influent flow and settling conditions. The magnitude of the impact is found to vary, depending on which type of 1-D SST model is used. Therefore, we identify and recommend potential parameter subsets for WWTP model calibration, and propose optimal choice of 1-D SST models under different flow and settling boundary conditions. Additionally, the hydraulic parameters in the second-order SST model are found significant under dynamic wet-weather flow conditions. These results highlight the importance of developing a more mechanistic based flow-dependent hydraulic sub-model in second-order 1-D SST models in the future. Copyright © 2014 Elsevier Ltd. All rights reserved.

Mechanical Characteristics of SiC Coating Layer in TRISO Fuel Particles

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

P. Hosemann; J. N. Martos; D. Frazer

2013-11-01

Tristructural isotropic (TRISO) particles are considered as advanced fuel forms for a variety of fission platforms. While these fuel structures have been tested and deployed in reactors, the mechanical properties of these structures as a function of production parameters need to be investigated in order to ensure their reliability during service. Nanoindentation techniques, indentation crack testing, and half sphere crush testing were utilized in order to evaluate the integrity of the SiC coating layer that is meant to prevent fission product release in the coated particle fuel form. The results are complimented by scanning electron microscopy (SEM) of the grainmore » structure that is subject to change as a function of processing parameters and can alter the mechanical properties such as hardness, elastic modulus, fracture toughness and fracture strength. Through utilization of these advanced techniques, subtle differences in mechanical properties that can be important for in-pile fuel performance can be distinguished and optimized in iteration with processing science of coated fuel particle production.« less

Structural and dielectric behaviors of Bi4Ti3O12 - lyotropic liquid crystalline nanocolloids

NASA Astrophysics Data System (ADS)

Shukla, Ravi K.; Raina, K. K.

2018-03-01

We investigated the structural and dielectric dynamics of nanocolloids comprising lyotropic liquid crystals and bismuth titanate (Bi4Ti3O12) spherical nanoparticles (≈16-18 nm) of varying concentration 0.05 and 0.1 wt%. The lyotropic liquid crystalline mixture was prepared by a binary mixture of cetylpyridinuium chloride and ethylene glycol mixed in 5:95 wt% ratio. Binary lyotropic mixture exhibited hexagonal lyotropic phase. Structural and textural characterizations of nanocolloids infer that the nanoparticles were homogeneously dispersed in the liquid crystalline matrix and did not perturb the hexagonal ordering of the lyotropic phase. The dielectric constant and dielectric strength were found to be increased with the rise in the Bi4Ti3O12 nanoparticles concertation in the lyotropic matrix. A significant increase of one order was observed in the ac conductivity of colloidal systems as compared to the non-doped lyotropic liquid crystal. Relaxation parameters of the non-doped lyotropic liquid crystal and colloidal systems were computed and correlated with other parameters.

Recent experience in simultaneous control-structure optimization

NASA Technical Reports Server (NTRS)

Salama, M.; Ramaker, R.; Milman, M.

1989-01-01

To show the feasibility of simultaneous optimization as design procedure, low order problems were used in conjunction with simple control formulations. The numerical results indicate that simultaneous optimization is not only feasible, but also advantageous. Such advantages come at the expense of introducing complexities beyond those encountered in structure optimization alone, or control optimization alone. Examples include: larger design parameter space, optimization may combine continuous and combinatoric variables, and the combined objective function may be nonconvex. Future extensions to include large order problems, more complex objective functions and constraints, and more sophisticated control formulations will require further research to ensure that the additional complexities do not outweigh the advantages of simultaneous optimization. Some areas requiring more efficient tools than currently available include: multiobjective criteria and nonconvex optimization. Efficient techniques to deal with optimization over combinatoric and continuous variables, and with truncation issues for structure and control parameters of both the model space as well as the design space need to be developed.

On the relationship between NMR-derived amide order parameters and protein backbone entropy changes

PubMed Central

Sharp, Kim A.; O’Brien, Evan; Kasinath, Vignesh; Wand, A. Joshua

2015-01-01

Molecular dynamics simulations are used to analyze the relationship between NMR-derived squared generalized order parameters of amide NH groups and backbone entropy. Amide order parameters (O2NH) are largely determined by the secondary structure and average values appear unrelated to the overall flexibility of the protein. However, analysis of the more flexible subset (O2NH < 0.8) shows that these report both on the local flexibility of the protein and on a different component of the conformational entropy than that reported by the side chain methyl axis order parameters, O2axis. A calibration curve for backbone entropy vs. O2NH is developed which accounts for both correlations between amide group motions of different residues, and correlations between backbone and side chain motions. This calibration curve can be used with experimental values of O2NH changes obtained by NMR relaxation measurements to extract backbone entropy changes, e.g. upon ligand binding. In conjunction with our previous calibration for side chain entropy derived from measured O2axis values this provides a prescription for determination of the total protein conformational entropy changes from NMR relaxation measurements. PMID:25739366

Thermal nanostructure: An order parameter multiscale ensemble approach

NASA Astrophysics Data System (ADS)

Cheluvaraja, S.; Ortoleva, P.

2010-02-01

Deductive all-atom multiscale techniques imply that many nanosystems can be understood in terms of the slow dynamics of order parameters that coevolve with the quasiequilibrium probability density for rapidly fluctuating atomic configurations. The result of this multiscale analysis is a set of stochastic equations for the order parameters whose dynamics is driven by thermal-average forces. We present an efficient algorithm for sampling atomistic configurations in viruses and other supramillion atom nanosystems. This algorithm allows for sampling of a wide range of configurations without creating an excess of high-energy, improbable ones. It is implemented and used to calculate thermal-average forces. These forces are then used to search the free-energy landscape of a nanosystem for deep minima. The methodology is applied to thermal structures of Cowpea chlorotic mottle virus capsid. The method has wide applicability to other nanosystems whose properties are described by the CHARMM or other interatomic force field. Our implementation, denoted SIMNANOWORLD™, achieves calibration-free nanosystem modeling. Essential atomic-scale detail is preserved via a quasiequilibrium probability density while overall character is provided via predicted values of order parameters. Applications from virology to the computer-aided design of nanocapsules for delivery of therapeutic agents and of vaccines for nonenveloped viruses are envisioned.

On the relationship between NMR-derived amide order parameters and protein backbone entropy changes.

PubMed

Sharp, Kim A; O'Brien, Evan; Kasinath, Vignesh; Wand, A Joshua

2015-05-01

Molecular dynamics simulations are used to analyze the relationship between NMR-derived squared generalized order parameters of amide NH groups and backbone entropy. Amide order parameters (O(2) NH ) are largely determined by the secondary structure and average values appear unrelated to the overall flexibility of the protein. However, analysis of the more flexible subset (O(2) NH  < 0.8) shows that these report both on the local flexibility of the protein and on a different component of the conformational entropy than that reported by the side chain methyl axis order parameters, O(2) axis . A calibration curve for backbone entropy vs. O(2) NH is developed, which accounts for both correlations between amide group motions of different residues, and correlations between backbone and side chain motions. This calibration curve can be used with experimental values of O(2) NH changes obtained by NMR relaxation measurements to extract backbone entropy changes, for example, upon ligand binding. In conjunction with our previous calibration for side chain entropy derived from measured O(2) axis values this provides a prescription for determination of the total protein conformational entropy changes from NMR relaxation measurements. © 2015 Wiley Periodicals, Inc.

Effect of temperature on the structural, linear, and nonlinear optical properties of MgO-doped graphene oxide nanocomposites

NASA Astrophysics Data System (ADS)

Kimiagar, Salimeh; Abrinaei, Fahimeh

2018-01-01

Magnesium oxide (MgO)-graphene oxide (GO) nanocomposites were prepared by the hydrothermal method at different temperatures. The effect of growth temperature on the structural, linear, and nonlinear optical (NLO) parameters was investigated. The decoration of MgO on GO sheets was confirmed by X-ray diffraction, scanning electron microscopy, Fourier transform infrared, and UV-visible (UV-vis) spectroscopy analyses. The energy band-gaps of MgO-GO nanocomposites were calculated from UV-vis spectrum using Tauc plot. The NLO parameters of MgO-GO nanocomposites were calculated for the first time by the simple Z-scan technique with nanosecond Nd:YAG laser at 532 nm. The nonlinear absorption coefficient β and nonlinear refractive index n2 for MgO-GO nanocomposites at the laser intensity of 1.1×108 W/cm2 were measured to be in the order of 10-7 cm/W and 10-12 cm2/W, respectively. The third-order NLO susceptibility of MgO-GO nanocomposites was measured in the order of 10-9 esu. The results showed that MgO-GO structures have negative nonlinearity as well as good nonlinear two-photon absorption at 532 nm. Furthermore, the NLO parameters increased by the enhancement of the growth temperature. As the investigation of new materials plays an important role in the advancement of optoelectronics, MgO-GO nanocomposites possess potential applications in NLO devices.

Design of a broadband band-pass filter with notch-band using new models of coupled transmission lines.

PubMed

Daryasafar, Navid; Baghbani, Somaye; Moghaddasi, Mohammad Naser; Sadeghzade, Ramezanali

2014-01-01

We intend to design a broadband band-pass filter with notch-band, which uses coupled transmission lines in the structure, using new models of coupled transmission lines. In order to realize and present the new model, first, previous models will be simulated in the ADS program. Then, according to the change of their equations and consequently change of basic parameters of these models, optimization and dependency among these parameters and also their frequency response are attended and results of these changes in order to design a new filter are converged.

Microscopic coexistence of magnetism and superconductivity in charge-compensated Ba1-xKx(Fe1-yCoy)2As2

NASA Astrophysics Data System (ADS)

Goltz, Til; Zinth, Veronika; Johrendt, Dirk; Rosner, Helge; Pascua, Gwendolyne; Luetkens, Hubertus; Materne, Philipp; Klauss, Hans-Henning

2014-04-01

We present a detailed investigation of the electronic phase diagram of effectively charge compensated Ba1-xKx(Fe1-yCoy)2As2 with x /2≈y. Our experimental study by means of x-ray diffraction, Mössbauer spectroscopy, muon spin relaxation and ac-susceptibility measurements on polycrystalline samples is complemented by density functional electronic structure calculations. For low substitution levels of x /2≈y≤0.13, the system displays an orthorhombically distorted and antiferromagnetically ordered ground state. The low-temperature structural and magnetic order parameters are successively reduced with increasing substitution level. We observe a linear relationship between the structural and the magnetic order parameter as a function of temperature and substitution level for x /2≈y≤0.13. At intermediate substitution levels in the range between 0.13 and 0.19, we find superconductivity with a maximum Tc of 15 K coexisting with static magnetic order on a microscopic length scale. For higher substitution levels x /2≈y≥0.25, a tetragonal nonmagnetic ground state is observed. Our DFT calculations yield a significant reduction of the Fe 3d density of states at the Fermi energy and a strong suppression of the ordered magnetic moment in excellent agreement with experimental results. The appearance of superconductivity within the antiferromagnetic state can by explained by the introduction of disorder due to nonmagnetic impurities to a system with a constant charge carrier density.

Robust fixed order dynamic compensation for large space structure control

NASA Technical Reports Server (NTRS)

Calise, Anthony J.; Byrns, Edward V., Jr.

1989-01-01

A simple formulation for designing fixed order dynamic compensators which are robust to both uncertainty at the plant input and structured uncertainty in the plant dynamics is presented. The emphasis is on designing low order compensators for systems of high order. The formulation is done in an output feedback setting which exploits an observer canonical form to represent the compensator dynamics. The formulation also precludes the use of direct feedback of the plant output. The main contribution lies in defining a method for penalizing the states of the plant and of the compensator, and for choosing the distribution on initial conditions so that the loop transfer matrix approximates that of a full state design. To improve robustness to parameter uncertainty, the formulation avoids the introduction of sensitivity states, which has led to complex formulations in earlier studies where only structured uncertainty has been considered.

Structural-Phase Transformations of CuZn Alloy Under Thermal-Impact Cycling

NASA Astrophysics Data System (ADS)

Potekaev, A. I.; Chaplygina, A. A.; Kulagina, V. V.; Chaplygin, P. A.; Starostenkov, M. D.; Grinkevich, L. S.

2017-02-01

Using the Monte Carlo method, special features of structural - phase transformations in β-brass are investigated during thermal impact using thermal cycling as an example (a number of successive order - disorder and disorder - order phase transitions in the course of several heating - cooling cycles). It is shown that a unique hysteresis is observed after every heating and cooling cycle, whose presence indicates irreversibility of the processes, which suggests a difference in the structural - phase states both in the heating and cooling stages. A conclusion is drawn that the structural - phase transformations in the heating and cooling stages occur within different temperature intervals, where the thermodynamic stimuli of one or the other structural - phase state are low. This is also demonstrated both in the plots of configurational energy, long- and short-range order parameter, atomic structure variations, and structural - phase state distributions. Simultaneously, there coexist ordered and disordered phases and a certain collection of superstructure domains. This implies the presence of low - stability states in the vicinity of the order - disorder phase transition. The results of investigations demonstrate that the structural - phase transitions within two successive heating and cooling cycles at the same temperature are different in both stages. These changes, though not revolutionary, occur in every cycle and decrease with the increasing cycle number. In fact, the system undergoes training with a tendency towards a certain sequence of structural - phase states.

Table of periodic properties of fullerenes based on structural parameters.

PubMed

Torrens, Francisco

2004-01-01

The periodic table (PT) of the elements suggests that hydrogen could be the origin of everything else. The construction principle is an evolutionary process that is formally similar to those of Darwin and Oparin. The Kekulé structure count and permanence of the adjacency matrix of fullerenes are related to structural parameters involving the presence of contiguous pentagons p, q and r. Let p be the number of edges common to two pentagons, q the number of vertices common to three pentagons, and r the number of pairs of nonadjacent pentagon edges shared between two other pentagons. Principal component analysis (PCA) of the structural parameters and cluster analysis (CA) of the fullerenes permit classifying them and agree. A PT of the fullerenes is built based on the structural parameters, PCA and CA. The periodic law does not have the rank of the laws of physics. (1) The properties of the fullerenes are not repeated; only, and perhaps, their chemical character. (2) The order relationships are repeated, although with exceptions. The proposed statement is the following: The relationships that any fullerene p has with its neighbor p + 1 are approximately repeated for each period.

Sensitivity of Space Station alpha joint robust controller to structural modal parameter variations

NASA Technical Reports Server (NTRS)

Kumar, Renjith R.; Cooper, Paul A.; Lim, Tae W.

1991-01-01

The photovoltaic array sun tracking control system of Space Station Freedom is described. A synthesis procedure for determining optimized values of the design variables of the control system is developed using a constrained optimization technique. The synthesis is performed to provide a given level of stability margin, to achieve the most responsive tracking performance, and to meet other design requirements. Performance of the baseline design, which is synthesized using predicted structural characteristics, is discussed and the sensitivity of the stability margin is examined for variations of the frequencies, mode shapes and damping ratios of dominant structural modes. The design provides enough robustness to tolerate a sizeable error in the predicted modal parameters. A study was made of the sensitivity of performance indicators as the modal parameters of the dominant modes vary. The design variables are resynthesized for varying modal parameters in order to achieve the most responsive tracking performance while satisfying the design requirements. This procedure of reoptimization design parameters would be useful in improving the control system performance if accurate model data are provided.

Pressure-induced quantum phase transition in the quantum antiferromagnet CsFeCl3

NASA Astrophysics Data System (ADS)

Hayashida, Shohei; Zaharko, Oksana; Kurita, Nobuyuki; Tanaka, Hidekazu; Hagihala, Masato; Soda, Minoru; Itoh, Shinichi; Uwatoko, Yoshiya; Masuda, Takatsugu

2018-04-01

We have studied the pressure-induced quantum phase transition in the singlet-ground-state antiferromagnet CsFeCl3. Neutron diffraction experiments under pressure evidence the magnetic long-range order at low temperatures. Magnetic structure analysis reveals a 120∘ structure with a propagation vector of kmag=(1 /3 ,1 /3 ,0 ) . The estimated critical exponent of the order parameter suggests that CsFeCl3 belongs to the universality class of U (1 ) ×Z2 symmetry which is expected to realize the chiral liquid state.

Delay-induced depinning of localized structures in a spatially inhomogeneous Swift-Hohenberg model

NASA Astrophysics Data System (ADS)

Tabbert, Felix; Schelte, Christian; Tlidi, Mustapha; Gurevich, Svetlana V.

2017-03-01

We report on the dynamics of localized structures in an inhomogeneous Swift-Hohenberg model describing pattern formation in the transverse plane of an optical cavity. This real order parameter equation is valid close to the second-order critical point associated with bistability. The optical cavity is illuminated by an inhomogeneous spatial Gaussian pumping beam and subjected to time-delayed feedback. The Gaussian injection beam breaks the translational symmetry of the system by exerting an attracting force on the localized structure. We show that the localized structure can be pinned to the center of the inhomogeneity, suppressing the delay-induced drift bifurcation that has been reported in the particular case where the injection is homogeneous, assuming a continuous wave operation. Under an inhomogeneous spatial pumping beam, we perform the stability analysis of localized solutions to identify different instability regimes induced by time-delayed feedback. In particular, we predict the formation of two-arm spirals, as well as oscillating and depinning dynamics caused by the interplay of an attracting inhomogeneity and destabilizing time-delayed feedback. The transition from oscillating to depinning solutions is investigated by means of numerical continuation techniques. Analytically, we use an order parameter approach to derive a normal form of the delay-induced Hopf bifurcation leading to an oscillating solution. Additionally we model the interplay of an attracting inhomogeneity and destabilizing time delay by describing the localized solution as an overdamped particle in a potential well generated by the inhomogeneity. In this case, the time-delayed feedback acts as a driving force. Comparing results from the later approach with the full Swift-Hohenberg model, we show that the approach not only provides an instructive description of the depinning dynamics, but also is numerically accurate throughout most of the parameter regime.

Backbone dynamics in an intramolecular prolylpeptide-SH3 complex from the diphtheria toxin repressor, DtxR

PubMed Central

Bhattacharya, Nilakshee; Yi, Myunggi; Zhou, Huan-Xiang; Logan, Timothy M.

2008-01-01

Summary The diphtheria toxin repressor contains an SH3-like domain that forms an intramolecular complex with a proline-rich (Pr) peptide segment and stabilizes the inactive state of the repressor. Upon activation of DtxR by transition metals, this intramolecular complex must dissociate as the SH3 domain and Pr segment form different interactions in the active repressor. In this study we investigate the dynamics of this intramolecular complex using backbone amide nuclear spin relaxation rates determined using NMR spectroscopy and molecular dynamics trajectories. The SH3 domain in the unbound and bound states showed typical dynamics in that the secondary structures were fairly ordered with high generalized order parameters and low effective correlation times while residues in the loops connecting β-strands exhibited reduced generalized order parameters and required additional motional terms to adequately model the relaxation rates. Residues forming the Pr segment exhibited low order parameters with internal rotational correlation times on the order of 0.6 – 1 ns. Further analysis showed that the SH3 domain was rich in millisecond timescale motions while the Pr segment was rich in motions on the 100s μs timescale. Molecular dynamics simultations indicated structural rearrangements that may contribute to the observed relaxation rates and, together with the observed relaxation rate data, suggested that the Pr segment exhibits a binding ↔ unbinding equilibrium. The results of this study provide new insights into the nature of the intramolecular complex and provide a better understanding of the biological role of the SH3 domain in regulating DtxR activity. PMID:17976643

Rashba spin-orbit coupling and orbital chirality in magnetic bilayers

NASA Astrophysics Data System (ADS)

Lee, Hyun-Woo

2013-03-01

The phenomenon of the Rashba spin-orbit coupling is examined theoretically for an ultrathin magnetic layer in contact with a non-magnetic heavy metal layer. From first-principles calculation, large Rashba parameter of order 1 eV .Å is obtained, which is strong enough to generate large spin transfer torque of spin-orbit coupling origin. Large Rashba parameter is attributed to the orbital mixing of 3 d magnetic atoms and non-magnetic heavy elements with significant atomic spin-orbit coupling. Interestingly the magnitude and sign of the parameter vary from energy bands to bands, which we attribute to band-specific chiral ordering of orbital angular momentum. Through a simple tight-binding model analysis, we demonstrate that d-orbital hybridization allowed by the breaking of structural inversion symmetry generates band-specific chiral ordering of orbital angular momentum, which combines with atomic spin-orbit coupling to give rise to band-specific Rashba parameter. The band-dependence of the Rashba parameter is discussed in connection with recent experiments and we argue that the dependence may be utilized to enhance device application potentials. This work is supported by NRF grant (2010-0008529, 2011-0015631, 2010-0014109, 2011-0030789).

Enantiodiscrimination of flexible cyclic solutes using NMR spectroscopy in polypeptide chiral mesophases: investigation of cis-decalin and THF.

PubMed

Aroulanda, Christie; Lafon, Olivier; Lesot, Philippe

2009-08-06

The conformational dynamics and orientational behavior of two model cyclic molecules, cis-decalin (cis-dec) and tetrahydrofurane (THF), dissolved in weakly ordering, polypeptidic chiral liquid crystals (CLCs) are theoretically discussed and experimentally investigated using deuterium and carbon-13 NMR spectroscopies. The analysis of enantiomeric and enantiotopic discriminations in these compounds is shown to depend on the rate of conformational exchange regime, slow or fast. The slow exchange regime is illustrated through the case of cis-dec at low temperature (243 K). We show that the deuterium NMR spectra in this regime can be qualitatively and quantitatively interpreted by restricting the conformational pathway of cis-dec to two enantiomeric conformers of C(2)-symmetry. The orientational order parameters of these interconverting enantiomers are calculated by matching the (2)H quadrupolar splittings with calculated conformer structures. The fast exchange regime is investigated through the examples of cis-dec at high temperature (356 K) and THF at room temperature (300 K). The (2)H NMR spectra above the coalescence temperature are analyzed by introducing the concept of "average molecular structure". This fictitious structure allows easily identifying NMR equivalences of solutes dissolved in CLC. However, it cannot be applied to determine consistent orientational order parameters. This study emphasizes that enantiotopic discriminations observed for flexible molecules in the fast exchange regime can be quantitatively interpreted only by considering the orientational order of each conformer.

High dimensional model representation method for fuzzy structural dynamics

NASA Astrophysics Data System (ADS)

Adhikari, S.; Chowdhury, R.; Friswell, M. I.

2011-03-01

Uncertainty propagation in multi-parameter complex structures possess significant computational challenges. This paper investigates the possibility of using the High Dimensional Model Representation (HDMR) approach when uncertain system parameters are modeled using fuzzy variables. In particular, the application of HDMR is proposed for fuzzy finite element analysis of linear dynamical systems. The HDMR expansion is an efficient formulation for high-dimensional mapping in complex systems if the higher order variable correlations are weak, thereby permitting the input-output relationship behavior to be captured by the terms of low-order. The computational effort to determine the expansion functions using the α-cut method scales polynomically with the number of variables rather than exponentially. This logic is based on the fundamental assumption underlying the HDMR representation that only low-order correlations among the input variables are likely to have significant impacts upon the outputs for most high-dimensional complex systems. The proposed method is first illustrated for multi-parameter nonlinear mathematical test functions with fuzzy variables. The method is then integrated with a commercial finite element software (ADINA). Modal analysis of a simplified aircraft wing with fuzzy parameters has been used to illustrate the generality of the proposed approach. In the numerical examples, triangular membership functions have been used and the results have been validated against direct Monte Carlo simulations. It is shown that using the proposed HDMR approach, the number of finite element function calls can be reduced without significantly compromising the accuracy.

Effects of nanoparticles on the compatibility of PEO-PMMA block copolymers.

PubMed

Mu, Dan; Li, Jian-Quan; Li, Wei-Dong; Wang, Song

2011-12-01

The compatibility of six kinds of designed poly(ethylene oxide)-block-poly(methyl methacrylate) (PEO-b-PMMA) copolymers was studied at 270, 298 and 400 K via mesoscopic modeling. The values of the order parameters depended on both the structures of the block copolymers and the simulation temperature, while the values of the order parameters of the long chains were higher than those of the short ones; temperature had a more obvious effect on long chains than on the short ones. Plain copolymers doped with poly(ethylene oxide) (PEO) or poly(methyl methacrylate) (PMMA) homopolymer showed different order parameter values. When a triblock copolymer had the same component at both ends and was doped with one of its component polymers as a homopolymer (such as A5B6A5 doped with B6 or A5 homopolymer), the value of its order parameter depended on the simulation temperature. The highest order parameter values were observed for A5B6A5 doped with B6 at 400 K and for A5B6A5 doped with A5 at 270 K. A study of copolymers doped with nanoparticles showed that the mesoscopic phase was influenced by not only the properties of the nanoparticles, such as the size and density, but also the compositions of the copolymers. Increasing the size of the nanoparticles used as a dopant had the most significant effect on the phase morphologies of the copolymers.

Spontaneously Flowing Crystal of Self-Propelled Particles

NASA Astrophysics Data System (ADS)

Briand, Guillaume; Schindler, Michael; Dauchot, Olivier

2018-05-01

We experimentally and numerically study the structure and dynamics of a monodisperse packing of spontaneously aligning self-propelled hard disks. The packings are such that their equilibrium counterparts form perfectly ordered hexagonal structures. Experimentally, we first form a perfect crystal in a hexagonal arena which respects the same crystalline symmetry. Frustration of the hexagonal order, obtained by removing a few particles, leads to the formation of a rapidly diffusing "droplet." Removing more particles, the whole system spontaneously forms a macroscopic sheared flow, while conserving an overall crystalline structure. This flowing crystalline structure, which we call a "rheocrystal," is made possible by the condensation of shear along localized stacking faults. Numerical simulations very well reproduce the experimental observations and allow us to explore the parameter space. They demonstrate that the rheocrystal is induced neither by frustration nor by noise. They further show that larger systems flow faster while still remaining ordered.

Structure and magnetic properties of nanostructured MnNi alloys fabricated by mechanical alloying and annealing treatments

NASA Astrophysics Data System (ADS)

Jalal, T.; Hossein Nedjad, S.; Khalili Molan, S.

2013-05-01

A nearly equiatomic MnNi alloy was fabricated from the elemental powders by means of mechanical alloying in a planetary ball milling apparatus. X-ray diffraction (XRD), scanning electron microscopy (SEM), differential scanning calorimetry (DSC), and measurements of magnetization were conducted to identify the structural states and properties of the prepared alloys. After ball milling for 20 h, a disordered face-centered cubic (f.c.c.) solid solution was formed which increased in lattice parameter by further milling up to 50 h. An exothermic reaction took place at around 300-400°C during continuous heating of the disordered f.c.c. solid solution. This reaction is attributed to a structural ordering leading to the formation of a face-centered tetragonal (f.c.t.) phase with L10 type ordering. Examination of the magnetic properties indicated that the structural ordering increases remnant magnetization and decreases coerecivity.

Synthesis of dynamic phase profile by the correlation technique for spatial control of optical beams in multiplexing and switching

NASA Astrophysics Data System (ADS)

Bugaychuk, Svitlana A.; Gnatovskyy, Vladimir O.; Sidorenko, Andrey V.; Pryadko, Igor I.; Negriyko, Anatoliy M.

2015-11-01

New approach for the correlation technique, which is based on multiple periodic structures to create a controllable angular spectrum, is proposed and investigated both theoretically and experimentally. The transformation of an initial laser beam occurs due to the actions of consecutive phase periodic structures, which may differ by their parameters. Then, after the Fourier transformation of a complex diffraction field, the output diffraction orders will be changed both by their intensities and by their spatial position. The controllable change of output angular spectrum is carried out by a simple control of the parameters of the periodic structures. We investigate several simple examples of such management.

Conformational Entropy of FK506 Binding to FKBP12 Determined by Nuclear Magnetic Resonance Relaxation and Molecular Dynamics Simulations.

PubMed

Solomentsev, Gleb; Diehl, Carl; Akke, Mikael

2018-03-06

FKBP12 (FK506 binding protein 12 kDa) is an important drug target. Nuclear magnetic resonance (NMR) order parameters, describing amplitudes of motion on the pico- to nanosecond time scale, can provide estimates of changes in conformational entropy upon ligand binding. Here we report backbone and methyl-axis order parameters of the apo and FK506-bound forms of FKBP12, based on 15 N and 2 H NMR relaxation. Binding of FK506 to FKBP12 results in localized changes in order parameters, notably for the backbone of residues E54 and I56 and the side chains of I56, I90, and I91, all positioned in the binding site. The order parameters increase slightly upon FK506 binding, indicating an unfavorable entropic contribution to binding of TΔ S = -18 ± 2 kJ/mol at 293 K. Molecular dynamics simulations indicate a change in conformational entropy, associated with all dihedral angles, of TΔ S = -26 ± 9 kJ/mol. Both these values are significant compared to the total entropy of binding determined by isothermal titration calorimetry and referenced to a reactant concentration of 1 mM ( TΔ S = -29 ± 1 kJ/mol). Our results reveal subtle differences in the response to ligand binding compared to that of the previously studied rapamycin-FKBP12 complex, despite the high degree of structural homology between the two complexes and their nearly identical ligand-FKBP12 interactions. These results highlight the delicate dependence of protein dynamics on drug interactions, which goes beyond the view provided by static structures, and reinforce the notion that protein conformational entropy can make important contributions to the free energy of ligand binding.

Coincident structural and magnetic order in BaFe 2 ( As 1 - x P x ) 2 revealed by high-resolution neutron diffraction

DOE PAGES

Allred, J. M.; Taddei, K. M.; Bugaris, D. E.; ...

2014-09-19

We present neutron dffraction analysis of BaFe 2(As 1-xP x) 2 over a wide temperature (10 to 300 K) and compositional (0.11 < x < 0.79) range, including the normal state, the magnetically ordered state, and the superconducting state. The paramagnetic to spin-density wave and orthorhombic to tetragonal transitions are first order and coincident within the sensitivity of our measurements (~ 0:5 K). Extrapolation of the orthorhombic order parameter down to zero suggests that structural quantum criticality cannot exist at compositions higher than x = 0.28, which is much lower than values determined using other methods, but in good agreementmore » with our observations of the actual phase stability range. Lastly, the onset of spin-density wave order shows a stronger structural anomaly than the charge-doped system in the form of an enhancement of the c/a ratio below the transition.« less

Exploring the free-energy landscape of a short peptide using an average force

NASA Astrophysics Data System (ADS)

Chipot, Christophe; Hénin, Jérôme

2005-12-01

The reversible folding of deca-alanine is chosen as a test case for characterizing a method that uses an adaptive biasing force (ABF) to escape from the minima and overcome the barriers of the free-energy landscape. This approach relies on the continuous estimation of a biasing force that yields a Hamiltonian in which no average force is exerted along the ordering parameter ξ. Optimizing the parameters that control how the ABF is applied, the method is shown to be extremely effective when a nonequivocal ordering parameter can be defined to explore the folding pathway of the peptide. Starting from a β-turn motif and restraining ξ to a region of the conformational space that extends from the α-helical state to an ensemble of extended structures, the ABF scheme is successful in folding the peptide chain into a compact α helix. Sampling of this conformation is, however, marginal when the range of ξ values embraces arrangements of greater compactness, hence demonstrating the inherent limitations of free-energy methods when ambiguous ordering parameters are utilized.

Small-angle X-ray scattering (SAXS) studies of the structure of mesoporous silicas

NASA Astrophysics Data System (ADS)

Zienkiewicz-Strzałka, M.; Skibińska, M.; Pikus, S.

2017-11-01

Mesoporous ordered silica nanostructures show strong interaction with X-ray radiation in the range of small-angles. Small-angle X-ray scattering (SAXS) measurements based on the elastically scattered X-rays are important in analysis of condensed matter. In the case of mesoporous silica materials SAXS technique provides information on the distribution of electron density in the mesoporous material, in particular describing their structure and size of the unit cell as well as type of ordered structure and finally their parameters. The characterization of nanopowder materials, nanocomposites and porous materials by Small-Angle X-ray Scattering seems to be valuable and useful. In presented work, the SAXS investigation of structures from the group of mesoporous ordered silicates was performed. This work has an objective to prepare functional materials modified by noble metal ions and nanoparticles and using the small-angle X-ray scattering to illustrate their properties. We report the new procedure for describing mesoporous materials belonging to SBA-15 and MCM-41 family modified by platinum, palladium and silver nanoparticles, based on detailed analysis of characteristic peaks in the small-angle range of X-ray scattering. This procedure allows to obtained the most useful parameters for mesoporous materials characterization and their successfully compare with experimental measurements reducing the time and material consumption with good precision for particles and pores with a size below 10 nm.

Memprot: a program to model the detergent corona around a membrane protein based on SEC–SAXS data

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

Pérez, Javier, E-mail: javier.perez@synchrotron-soleil.fr; Koutsioubas, Alexandros; Synchrotron SOLEIL, L’Orme des Merisiers, BP 48, Saint-Aubin, 91192 Gif-sur-Yvette

Systematic SAXS simulations have been analysed over a wide range of parameters in order to better understand the detergent corona around a membrane protein. The application of small-angle X-ray scattering (SAXS) to structural investigations of transmembrane proteins in detergent solution has been hampered by two main inherent hurdles. On the one hand, the formation of a detergent corona around the hydrophobic region of the protein strongly modifies the scattering curve of the protein. On the other hand, free micelles of detergent without a precisely known concentration coexist with the protein–detergent complex in solution, therefore adding an uncontrolled signal. To gainmore » robust structural information on such systems from SAXS data, in previous work, advantage was taken of the online combination of size-exclusion chromatography (SEC) and SAXS, and the detergent corona around aquaporin-0, a membrane protein of known structure, could be modelled. A precise geometrical model of the corona, shaped as an elliptical torus, was determined. Here, in order to better understand the correlations between the corona model parameters and to discuss the uniqueness of the model, this work was revisited by analyzing systematic SAXS simulations over a wide range of parameters of the torus.« less

High-resolution synchrotron x-ray powder diffraction study of the incommensurate modulation in the martensite phase of Ni2MnGa: Evidence for nearly 7M modulation and phason broadening

NASA Astrophysics Data System (ADS)

Singh, Sanjay; Petricek, V.; Rajput, Parasmani; Hill, Adrian H.; Suard, E.; Barman, S. R.; Pandey, Dhananjai

2014-07-01

The modulated structure of the martensite phase of Ni2MnGa is revisited using high-resolution synchrotron x-ray powder diffraction measurements, which reveal higher-order satellite reflections up to the third order and phason broadening of the satellite peaks. The structure refinement, using the (3+1) dimensional superspace group approach, shows that the modulated structure of Ni2MnGa can be described by orthorhombic superspace group Immm(00γ)s00 with lattice parameters a=4.218 61(2)Å,b=5.546 96(3)Å, and c=4.187 63(2) Å, and an incommensurate modulation wave vector q =0.43160(3)c*=(3/7+δ)c*, where δ =0.00303(3) is the degree of incommensuration of the modulated structure. Additional satellite peak broadening, which could not be accounted for in terms of the anisotropic strain broadening based on a lattice parameter distribution, has been modeled in terms of phasons using fourth-rank covariant strain-tensor representation for incommensurate structures. The simulation of single-crystal diffraction patterns from the refined structural parameters unambiguously reveals a rational approximant structure with 7M modulation. The inhomogeneous displacement of different atomic sites on account of incommensurate modulation and the presence of phason broadening clearly rule out the adaptive phase model proposed recently by Kaufmann et al. [S. Kaufmann, U. K. Rößler, O. Heczko, M. Wuttig, J. Buschbeck, L. Schultz, and S. Fähler, Phys. Rev. Lett. 104, 145702 (2010), 10.1103/PhysRevLett.104.145702] and suggest that the modulation in Ni2MnGa originates from soft-mode phonons.

Total systems design analysis of high performance structures

NASA Technical Reports Server (NTRS)

Verderaime, V.

1993-01-01

Designer-control parameters were identified at interdiscipline interfaces to optimize structural systems performance and downstream development and operations with reliability and least life-cycle cost. Interface tasks and iterations are tracked through a matrix of performance disciplines integration versus manufacturing, verification, and operations interactions for a total system design analysis. Performance integration tasks include shapes, sizes, environments, and materials. Integrity integrating tasks are reliability and recurring structural costs. Significant interface designer control parameters were noted as shapes, dimensions, probability range factors, and cost. Structural failure concept is presented, and first-order reliability and deterministic methods, benefits, and limitations are discussed. A deterministic reliability technique combining benefits of both is proposed for static structures which is also timely and economically verifiable. Though launch vehicle environments were primarily considered, the system design process is applicable to any surface system using its own unique filed environments.

Control technology development

NASA Astrophysics Data System (ADS)

Schaechter, D. B.

1982-03-01

The main objectives of the control technology development task are given in the slide below. The first is to develop control design techniques based on flexible structural models, rather than simple rigid-body models. Since large space structures are distributed parameter systems, a new degree of freedom, that of sensor/actuator placement, may be exercised for improving control system performance. Another characteristic of large space structures is numerous oscillatory modes within the control bandwidth. Reduced-order controller design models must be developed which produce stable closed-loop systems when combined with the full-order system. Since the date of an actual large-space-structure flight is rapidly approaching, it is vitally important that theoretical developments are tested in actual hardware. Experimental verification is a vital counterpart of all current theoretical developments.

Two-dimensional joint inversion of Magnetotelluric and local earthquake data: Discussion on the contribution to the solution of deep subsurface structures

NASA Astrophysics Data System (ADS)

Demirci, İsmail; Dikmen, Ünal; Candansayar, M. Emin

2018-02-01

Joint inversion of data sets collected by using several geophysical exploration methods has gained importance and associated algorithms have been developed. To explore the deep subsurface structures, Magnetotelluric and local earthquake tomography algorithms are generally used individually. Due to the usage of natural resources in both methods, it is not possible to increase data quality and resolution of model parameters. For this reason, the solution of the deep structures with the individual usage of the methods cannot be fully attained. In this paper, we firstly focused on the effects of both Magnetotelluric and local earthquake data sets on the solution of deep structures and discussed the results on the basis of the resolving power of the methods. The presence of deep-focus seismic sources increase the resolution of deep structures. Moreover, conductivity distribution of relatively shallow structures can be solved with high resolution by using MT algorithm. Therefore, we developed a new joint inversion algorithm based on the cross gradient function in order to jointly invert Magnetotelluric and local earthquake data sets. In the study, we added a new regularization parameter into the second term of the parameter correction vector of Gallardo and Meju (2003). The new regularization parameter is enhancing the stability of the algorithm and controls the contribution of the cross gradient term in the solution. The results show that even in cases where resistivity and velocity boundaries are different, both methods influence each other positively. In addition, the region of common structural boundaries of the models are clearly mapped compared with original models. Furthermore, deep structures are identified satisfactorily even with using the minimum number of seismic sources. In this paper, in order to understand the future studies, we discussed joint inversion of Magnetotelluric and local earthquake data sets only in two-dimensional space. In the light of these results and by means of the acceleration on the three-dimensional modelling and inversion algorithms, it is thought that it may be easier to identify underground structures with high resolution.

Rate Constant and Reaction Coordinate of Trp-Cage Folding in Explicit Water

PubMed Central

Juraszek, Jarek; Bolhuis, Peter G.

2008-01-01

We report rate constant calculations and a reaction coordinate analysis of the rate-limiting folding and unfolding process of the Trp-cage mini-protein in explicit solvent using transition interface sampling. Previous transition path sampling simulations revealed that in this (un)folding process the protein maintains its compact configuration, while a (de)increase of secondary structure is observed. The calculated folding rate agrees reasonably with experiment, while the unfolding rate is 10 times higher. We discuss possible origins for this mismatch. We recomputed the rates with the forward flux sampling method, and found a discrepancy of four orders of magnitude, probably caused by the method's higher sensitivity to the choice of order parameter with respect to transition interface sampling. Finally, we used the previously computed transition path-sampling ensemble to screen combinations of many order parameters for the best model of the reaction coordinate by employing likelihood maximization. We found that a combination of the root mean-square deviation of the helix and of the entire protein was, of the set of tried order parameters, the one that best describes the reaction coordination. PMID:18676648

Impact of Next-to-Leading Order Contributions to Cosmic Microwave Background Lensing.

PubMed

Marozzi, Giovanni; Fanizza, Giuseppe; Di Dio, Enea; Durrer, Ruth

2017-05-26

In this Letter we study the impact on cosmological parameter estimation, from present and future surveys, due to lensing corrections on cosmic microwave background temperature and polarization anisotropies beyond leading order. In particular, we show how post-Born corrections, large-scale structure effects, and the correction due to the change in the polarization direction between the emission at the source and the detection at the observer are non-negligible in the determination of the polarization spectra. They have to be taken into account for an accurate estimation of cosmological parameters sensitive to or even based on these spectra. We study in detail the impact of higher order lensing on the determination of the tensor-to-scalar ratio r and on the estimation of the effective number of relativistic species N_{eff}. We find that neglecting higher order lensing terms can lead to misinterpreting these corrections as a primordial tensor-to-scalar ratio of about O(10^{-3}). Furthermore, it leads to a shift of the parameter N_{eff} by nearly 2σ considering the level of accuracy aimed by future S4 surveys.

A statistical evaluation and comparison of VISSR Atmospheric Sounder (VAS) data

NASA Technical Reports Server (NTRS)

Jedlovec, G. J.

1984-01-01

In order to account for the temporal and spatial discrepancies between the VAS and rawinsonde soundings, the rawinsonde data were adjusted to a common hour of release where the new observation time corresponded to the satellite scan time. Both the satellite and rawinsonde observations of the basic atmospheric parameters (T Td, and Z) were objectively analyzed to a uniform grid maintaining the same mesoscale structure in each data set. The performance of each retrieval algorithm in producing accurate and representative soundings was evaluated using statistical parameters such as the mean, standard deviation, and root mean square of the difference fields for each parameter and grid level. Horizontal structure was also qualitatively evaluated by examining atmospheric features on constant pressure surfaces. An analysis of the vertical structure of the atmosphere were also performed by looking at colocated and grid mean vertical profiles of both the satellite and rawinsonde data sets. Highlights of these results are presented.

Binding energy of donor impurity states and optical absorption in the Tietz-Hua quantum well under an applied electric field

NASA Astrophysics Data System (ADS)

Al, E. B.; Kasapoglu, E.; Sakiroglu, S.; Duque, C. A.; Sökmen, I.

2018-04-01

For a quantum well which has the Tietz-Hua potential, the ground and some excited donor impurity binding energies and the total absorption coefficients, including linear and third order nonlinear terms for the transitions between the related impurity states with respect to the structure parameters and the impurity position as well as the electric field strength are investigated. The binding energies were obtained using the effective-mass approximation within a variational scheme and the optical transitions between any two impurity states were calculated by using the density matrix formalism and the perturbation expansion method. Our results show that the effects of the electric field and the structure parameters on the optical transitions are more pronounced. So we can adjust the red or blue shift in the peak position of the absorption coefficient by changing the strength of the electric field as well as the structure parameters.

The applicability and effectiveness of cluster analysis

NASA Technical Reports Server (NTRS)

Ingram, D. S.; Actkinson, A. L.

1973-01-01

An insight into the characteristics which determine the performance of a clustering algorithm is presented. In order for the techniques which are examined to accurately cluster data, two conditions must be simultaneously satisfied. First the data must have a particular structure, and second the parameters chosen for the clustering algorithm must be correct. By examining the structure of the data from the Cl flight line, it is clear that no single set of parameters can be used to accurately cluster all the different crops. The effectiveness of either a noniterative or iterative clustering algorithm to accurately cluster data representative of the Cl flight line is questionable. Thus extensive a prior knowledge is required in order to use cluster analysis in its present form for applications like assisting in the definition of field boundaries and evaluating the homogeneity of a field. New or modified techniques are necessary for clustering to be a reliable tool.

Thermal and structural alternations in CuAlMnNi shape memory alloy by the effect of different pressure applications

NASA Astrophysics Data System (ADS)

Canbay, Canan Aksu; Polat, Tercan

2017-09-01

In this work the effects of the applied pressure on the characteristic transformation temperatures, the high temperature order-disorder phase transitions, the variation in diffraction peaks and the surface morphology of the CuAlMnNi shape memory alloy was investigated. The evolution of the transformation temperatures was studied by differential scanning calorimetry (DSC) with different heating and cooling rates. The differential thermal analysis measurements were performed to obtain the ordered-disordered phase transformations from room temperature to 900 °C. The characteristic transformation temperatures and the thermodynamic parameters were highly sensitive to variations in the applied pressure and also the applied pressure affected the thermodynamic parameters. The activation energy of the sample according to applied pressure values calculated by Kissinger method. The structural changes of the samples were studied by X-ray diffraction (XRD) measurements and by optical microscope observations at room temperature.

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.

Development of nano-fabrication technique utilizing self-organizational behavior of point defects induced by ion irradiation

NASA Astrophysics Data System (ADS)

Nitta, Noriko; Taniwaki, Masafumi

2006-04-01

The present authors proposed a novel nano-fabrication technique that is able to arrange the fine cells orderly, based on their finding in GaSb implanted at a low temperature. In this article, first the experimental results that anomalous cellular structure was formed in GaSb by ion implantation is introduced and the self-organizational formation mechanism of the structure is described. Next a nano-fabrication technique that utilizes focused ion beam is described. This technique consists of two procedures, i.e. the formation process of the voids array and the development of the initial array to ordered cellular structure. Finally, the nano-fabrication is actually performed by this technique and their results are reported. Fabrication succeeded in structures where the dot (cell) interval was 100 nm or larger. The minimum ion dose for initial voids which develops to the ordered cellular structure is evaluated. It is also shown that the substrate temperature during implantation is an essential parameter for this technique.

Multi-objective shape optimization of plate structure under stress criteria based on sub-structured mixed FEM and genetic algorithms

NASA Astrophysics Data System (ADS)

Garambois, Pierre; Besset, Sebastien; Jézéquel, Louis

2015-07-01

This paper presents a methodology for the multi-objective (MO) shape optimization of plate structure under stress criteria, based on a mixed Finite Element Model (FEM) enhanced with a sub-structuring method. The optimization is performed with a classical Genetic Algorithm (GA) method based on Pareto-optimal solutions and considers thickness distributions parameters and antagonist objectives among them stress criteria. We implement a displacement-stress Dynamic Mixed FEM (DM-FEM) for plate structure vibrations analysis. Such a model gives a privileged access to the stress within the plate structure compared to primal classical FEM, and features a linear dependence to the thickness parameters. A sub-structuring reduction method is also computed in order to reduce the size of the mixed FEM and split the given structure into smaller ones with their own thickness parameters. Those methods combined enable a fast and stress-wise efficient structure analysis, and improve the performance of the repetitive GA. A few cases of minimizing the mass and the maximum Von Mises stress within a plate structure under a dynamic load put forward the relevance of our method with promising results. It is able to satisfy multiple damage criteria with different thickness distributions, and use a smaller FEM.

Correlation between thermal parameters, structures, dendritic spacing and corrosion behavior of Zn Al alloys with columnar to equiaxed transition

NASA Astrophysics Data System (ADS)

Ares, A. E.; Gassa, L. M.; Gueijman, S. F.; Schvezov, C. E.

2008-04-01

The columnar to equiaxed transition (CET) has been examined for many years and the significance of CET has been treated in several articles. Experimental observations in different alloy systems have shown that the position of the transition is dependent on parameters like cooling rate, velocity of the liquidus and solidus fronts, local solidification time, temperature gradients and recalescence. The dendritic structure in alloys results in microsegregation of solute species which affects significantly the mechanical properties of the material. The main parameters characterizing the microstructure and the length range of microsegregation is the spacing which is classified as primary, secondary and tertiary. Properties like mechanical resistance and ductility are influenced by the dimensions and continuity of the primary branches, while the secondary and tertiary branches permit the isolation of interdendritic phases which can deteriorate the mechanical behavior of the material. Since the morphology and dimensions of the dendritic structure is related to the solidification parameters mentioned above, for each type of alloy it is essential to correlate dimensions and solidification conditions in order to control the structure. The objective of the present research consists on studying the influence of solidification thermal parameters with the type of structure (columnar, equiaxial or with the CET); and with grain size and dendritic spacing (primary and secondary) in Zn-Al (ZA) alloys (Zn—4 wt%Al, Zn—16 wt%Al and Zn—27 wt%Al, weight percent). Also, correlate the thermal parameters, type of structure, grain size and dendritic spacing with the corrosion resistance of these alloys.

On the structure of the disordered Bi 2Te 4O 11 phase

NASA Astrophysics Data System (ADS)

Masson, O.; Thomas, P.; Durand, O.; Hansen, T.; Champarnaud, J. C.; Mercurio, D.

2004-06-01

The structure of the disordered metastable Bi 2Te 4O 11 phase has been investigated using both neutron powder diffraction and reverse Monte Carlo (RMC) modelling. The average structure, of fluorite-type (space group Fm 3¯m ), is characterized by very high Debye-Waller parameters, especially for oxygen. Whereas the cations form a fairly well-defined FCC lattice, the oxygen sublattice is very disordered. It is shown that the local order is similar to that present in the stable monoclinic Bi 2Te 4O 11 phase. Clear differences are observed for the intermediate range order. The present phase is analogous to the "anti-glass" phases reported by Trömel in other tellurium-based mixed oxides. However, whereas Trömel defines anti-glass as having long range order but no short range order, it is shown here that this phase is best described as an intermediate state between the amorphous and crystalline states, i.e. having short and medium range order similar to that of tellurite glasses and a premise of long range order with the cations only.

Active vibration mitigation of distributed parameter, smart-type structures using Pseudo-Feedback Optimal Control (PFOC)

NASA Technical Reports Server (NTRS)

Patten, W. N.; Robertshaw, H. H.; Pierpont, D.; Wynn, R. H.

1989-01-01

A new, near-optimal feedback control technique is introduced that is shown to provide excellent vibration attenuation for those distributed parameter systems that are often encountered in the areas of aeroservoelasticity and large space systems. The technique relies on a novel solution methodology for the classical optimal control problem. Specifically, the quadratic regulator control problem for a flexible vibrating structure is first cast in a weak functional form that admits an approximate solution. The necessary conditions (first-order) are then solved via a time finite-element method. The procedure produces a low dimensional, algebraic parameterization of the optimal control problem that provides a rigorous basis for a discrete controller with a first-order like hold output. Simulation has shown that the algorithm can successfully control a wide variety of plant forms including multi-input/multi-output systems and systems exhibiting significant nonlinearities. In order to firmly establish the efficacy of the algorithm, a laboratory control experiment was implemented to provide planar (bending) vibration attenuation of a highly flexible beam (with a first clamped-free mode of approximately 0.5 Hz).

Filtering of higher-order laser modes using plasma structures

NASA Astrophysics Data System (ADS)

Djordjevic, Blagoje; Benedetti, Carlo; Schroeder, Carl; Esarey, Eric; Leemans, Wim

2017-10-01

Plasma structures based on leaky channels are proposed to filter higher-order laser mode content. The evolution and propagation of non-Gaussian laser pulses in leaky channels is studied, and it is shown that, for appropriate laser-plasma parameters, the higher-order laser mode content may be removed while the fundamental mode remains well-guided. The behavior of the multi-mode laser pulse is described analytically, including the derivation of the leakage coefficients, and compared to numerical calculations. Gaussian laser pulse propagation, without higher-order mode content, improves guiding in parabolic plasma channels, enabling extended interaction lengths for laser-plasma accelerator applications. This work was supported by the Director, Office of Science, Office of High Energy Physics, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

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

NASA Astrophysics Data System (ADS)

Eskew, Edward; Jang, Shinae

2015-04-01

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

Thermal optimum design for tracking primary mirror of Space Telescope

NASA Astrophysics Data System (ADS)

Pan, Hai-jun; Ruan, Ping; Li, Fu; Wang, Hong-Wei

2011-08-01

In the conventional method, the structural parameters of primary mirror are usually optimized just by the requirement of mechanical performance. Because the influences of structural parameters on thermal stability are not taken fully into account in this simple method, the lightweight optimum design of primary mirror usually brings the bad thermal stability, especially in the complex environment. In order to obtain better thermal stability, a new method about structure-thermal optimum design of tracking primary mirror is discussed. During the optimum process, both the lightweight ratio and thermal stability will be taken into account. The structure-thermal optimum is introduced into the analysis process and commenced after lightweight design as the secondary optimum. Using the engineering analysis of software ANSYS, a parameter finite element analysis (FEA) model of mirror is built. On the premise of appropriate lightweight ratio, the RMS of structure-thermal deformation of mirror surface and lightweight ratio are assigned to be state variables, and the maximal RMS of temperature gradient load to be object variable. The results show that certain structural parameters of tracking primary mirror have different influences on mechanical performance and thermal stability, even they are opposite. By structure-thermal optimizing, the optimized mirror model discussed in this paper has better thermal stability than the old one under the same thermal loads, which can drastically reduce difficulty in thermal control.

Identification of damage in composite structures using Gaussian mixture model-processed Lamb waves

NASA Astrophysics Data System (ADS)

Wang, Qiang; Ma, Shuxian; Yue, Dong

2018-04-01

Composite materials have comprehensively better properties than traditional materials, and therefore have been more and more widely used, especially because of its higher strength-weight ratio. However, the damage of composite structures is usually varied and complicated. In order to ensure the security of these structures, it is necessary to monitor and distinguish the structural damage in a timely manner. Lamb wave-based structural health monitoring (SHM) has been proved to be effective in online structural damage detection and evaluation; furthermore, the characteristic parameters of the multi-mode Lamb wave varies in response to different types of damage in the composite material. This paper studies the damage identification approach for composite structures using the Lamb wave and the Gaussian mixture model (GMM). The algorithm and principle of the GMM, and the parameter estimation, is introduced. Multi-statistical characteristic parameters of the excited Lamb waves are extracted, and the parameter space with reduced dimensions is adopted by principal component analysis (PCA). The damage identification system using the GMM is then established through training. Experiments on a glass fiber-reinforced epoxy composite laminate plate are conducted to verify the feasibility of the proposed approach in terms of damage classification. The experimental results show that different types of damage can be identified according to the value of the likelihood function of the GMM.

Spatiotemporal dynamics in excitable homogeneous random networks composed of periodically self-sustained oscillation.

PubMed

Qian, Yu; Liu, Fei; Yang, Keli; Zhang, Ge; Yao, Chenggui; Ma, Jun

2017-09-19

The collective behaviors of networks are often dependent on the network connections and bifurcation parameters, also the local kinetics plays an important role in contributing the consensus of coupled oscillators. In this paper, we systematically investigate the influence of network structures and system parameters on the spatiotemporal dynamics in excitable homogeneous random networks (EHRNs) composed of periodically self-sustained oscillation (PSO). By using the dominant phase-advanced driving (DPAD) method, the one-dimensional (1D) Winfree loop is exposed as the oscillation source supporting the PSO, and the accurate wave propagation pathways from the oscillation source to the whole network are uncovered. Then, an order parameter is introduced to quantitatively study the influence of network structures and system parameters on the spatiotemporal dynamics of PSO in EHRNs. Distinct results induced by the network structures and the system parameters are observed. Importantly, the corresponding mechanisms are revealed. PSO influenced by the network structures are induced not only by the change of average path length (APL) of network, but also by the invasion of 1D Winfree loop from the outside linking nodes. Moreover, PSO influenced by the system parameters are determined by the excitation threshold and the minimum 1D Winfree loop. Finally, we confirmed that the excitation threshold and the minimum 1D Winfree loop determined PSO will degenerate as the system size is expanded.

Preliminary Result of Earthquake Source Parameters the Mw 3.4 at 23:22:47 IWST, August 21, 2004, Centre Java, Indonesia Based on MERAMEX Project

NASA Astrophysics Data System (ADS)

Laksono, Y. A.; Brotopuspito, K. S.; Suryanto, W.; Widodo; Wardah, R. A.; Rudianto, I.

2018-03-01

In order to study the structure subsurface at Merapi Lawu anomaly (MLA) using forward modelling or full waveform inversion, it needs a good earthquake source parameters. The best result source parameter comes from seismogram with high signal to noise ratio (SNR). Beside that the source must be near the MLA location and the stations that used as parameters must be outside from MLA in order to avoid anomaly. At first the seismograms are processed by software SEISAN v10 using a few stations from MERAMEX project. After we found the hypocentre that match the criterion we fine-tuned the source parameters using more stations. Based on seismogram from 21 stations, it is obtained the source parameters as follows: the event is at August, 21 2004, on 23:22:47 Indonesia western standard time (IWST), epicentre coordinate -7.80°S, 101.34°E, hypocentre 47.3 km, dominant frequency f0 = 3.0 Hz, the earthquake magnitude Mw = 3.4.

Ultra-large nonlinear parameter in graphene-silicon waveguide structures.

PubMed

Donnelly, Christine; Tan, Dawn T H

2014-09-22

Mono-layer graphene integrated with optical waveguides is studied for the purpose of maximizing E-field interaction with the graphene layer, for the generation of ultra-large nonlinear parameters. It is shown that the common approach used to minimize the waveguide effective modal area does not accurately predict the configuration with the maximum nonlinear parameter. Both photonic and plasmonic waveguide configurations and graphene integration techniques realizable with today's fabrication tools are studied. Importantly, nonlinear parameters exceeding 10(4) W(-1)/m, two orders of magnitude larger than that in silicon on insulator waveguides without graphene, are obtained for the quasi-TE mode in silicon waveguides incorporating mono-layer graphene in the evanescent part of the optical field. Dielectric loaded surface plasmon polariton waveguides incorporating mono-layer graphene are observed to generate nonlinear parameters as large as 10(5) W(-1)/m, three orders of magnitude larger than that in silicon on insulator waveguides without graphene. The ultra-large nonlinear parameters make such waveguides promising platforms for nonlinear integrated optics at ultra-low powers, and for previously unobserved nonlinear optical effects to be studied in a waveguide platform.

Antiferroelectric films of deuterated betaine phosphate

NASA Astrophysics Data System (ADS)

Balashova, E. V.; Krichevtsov, B. B.; Svinarev, F. B.; Zaitseva, N. V.

2016-07-01

Thin films of partially deuterated betaine phosphate have been grown by the evaporation on Al2O3(110) and NdGaO3(001) substrates with a preliminarily deposited structure of interdigitated electrodes. The grown films have a polycrystalline block structure with characteristic dimensions of blocks of the order of 0.1-1.5 mm. The degree of deuteration of the films D varies in the range of 20-50%. It has been found that, at the antiferroelectric phase transition temperature T c afe = 100-114 K, the fabricated structures exhibit an anomaly of the electrical capacitance C, which is not accompanied by a change in the dielectric loss tangent tanδ. The strong-signal dielectric response is characterized by the appearance of a ferroelectric nonlinearity at temperatures T > T c afe , which is transformed into an antiferroelectric nonlinearity at T < T c afe . With a further decrease in the temperature, double dielectric hysteresis loops appear in the antiferroelectric phase. The dielectric properties of the films have been described within the framework of the Landau-type thermodynamic model taking into account the biquadratic coupling ξ P 2η2 between the polar order parameter P and the nonpolar order parameter η with a positive coefficient ξ. The E-T phase diagram has been constructed.

Far-from-equilibrium magnetic granular layers: dynamic patterns, magnetic order and self-assembled swimmers

NASA Astrophysics Data System (ADS)

Snezhko, Alexey

2010-03-01

Ensembles of interacting particles subject to an external periodic forcing often develop nontrivial collective behavior and self-assembled dynamic patterns. We study emergent phenomena in magnetic granular ensembles suspended at a liquid-air and liquid-liquid interfaces and subjected to a transversal alternating magnetic field. Experiments reveal a new type of nontrivially ordered dynamic self-assembled structures (in particular, ``magnetic snakes'', ``asters'', ``clams'') emerging in such systems in a certain range of excitation parameters. These non-equilibrium dynamic structures emerge as a result of the competition between magnetic and hydrodynamic forces and have complex magnetic ordering. Transition between different self-assembled phases with parameters of external driving magnetic field is observed. I will show that above some frequency threshold magnetic snakes spontaneously break the symmetry of the self-induced surface flows (symmetry breaking instability) and turn into swimmers. Self-induced surface flows symmetry can be also broken in a controlled fashion by introduction of a large bead to a magnetic snake (bead-snake hybrid), that transforms it into a robust self-locomoting entity. Some features of the self-localized structures can be understood in the framework of an amplitude equation for parametric waves coupled to the conservation law equation describing the evolution of the magnetic particle density and the Navier-Stokes equation for hydrodynamic flows.

Beryllium, zinc and lead single crystals as a thermal neutron monochromators

NASA Astrophysics Data System (ADS)

Adib, M.; Habib, N.; Bashter, I. I.; Morcos, H. N.; El-Mesiry, M. S.; Mansy, M. S.

2015-03-01

The monochromatic features of Be, Zn and Pb single crystals are discussed in terms of orientation, mosaic spread, and thickness within the wavelength band from 0.04 up to 0.5 nm. A computer program MONO written in "FORTRAN-77", has been adapted to carry out the required calculations. Calculations show that a 5 mm thick of beryllium (HCP structure) single crystal cut along its (0 0 2) plane having 0.6° FWHM are the optimum parameters when it is used as a monochromator with high reflected neutron intensity from a thermal neutron flux. Furthermore, at wavelengths shorter than 0.16 nm it is free from the accompanying higher order ones. Zinc (HCP structure) has the same parameters, with intensity much less than the latter. The same features are seen with lead (FCC structure) cut along its (3 1 1) plane with less reflectivity than the former. However, Pb (3 1 1) is more preferable than others at neutron wavelengths ⩽ 0.1 nm, since the glancing angle (θ ∼ 20°) is more suitable to carry out diffraction experiments. For a cold neutron flux, the first-order neutrons reflected from beryllium is free from the higher orders up to 0.36 nm. While for Zn single crystal is up to 0.5 nm.

Controls for space structures

NASA Astrophysics Data System (ADS)

Balas, Mark

1991-11-01

Assembly and operation of large space structures (LSS) in orbit will require robot-assisted docking and berthing of partially-assembled structures. These operations require new solutions to the problems of controls. This is true because of large transient and persistent disturbances, controller-structure interaction with unmodeled modes, poorly known structure parameters, slow actuator/sensor dynamical behavior, and excitation of nonlinear structure vibrations during control and assembly. For on-orbit assembly, controllers must start with finite element models of LSS and adapt on line to the best operating points, without compromising stability. This is not easy to do, since there are often unmodeled dynamic interactions between the controller and the structure. The indirect adaptive controllers are based on parameter estimation. Due to the large number of modes in LSS, this approach leads to very high-order control schemes with consequent poor stability and performance. In contrast, direct model reference adaptive controllers operate to force the LSS to track the desirable behavior of a chosen model. These schemes produce simple control algorithms which are easy to implement on line. One problem with their use for LSS has been that the model must be the same dimension as the LSS - i.e., quite large. A control theory based on the command generator tracker (CGT) ideas of Sobel, Mabins, Kaufman and Wen, Balas to obtain very low-order models based on adaptive algorithms was developed. Closed-loop stability for both finite element models and distributed parameter models of LSS was proved. In addition, successful numerical simulations on several LSS databases were obtained. An adaptive controller based on our theory was also implemented on a flexible robotic manipulator at Martin Marietta Astronautics. Computation schemes for controller-structure interaction with unmodeled modes, the residual mode filters or RMF, were developed. The RMF theory was modified to compensate slow actuator/sensor dynamics. These new ideas are being applied to LSS simulations to demonstrate the ease with which one can incorporate slow actuator/sensor effects into our design. It was also shown that residual mode filter compensation can be modified for small nonlinearities to produce exponentially stable closed-loop control.

Controls for space structures

NASA Technical Reports Server (NTRS)

Balas, Mark

1991-01-01

Assembly and operation of large space structures (LSS) in orbit will require robot-assisted docking and berthing of partially-assembled structures. These operations require new solutions to the problems of controls. This is true because of large transient and persistent disturbances, controller-structure interaction with unmodeled modes, poorly known structure parameters, slow actuator/sensor dynamical behavior, and excitation of nonlinear structure vibrations during control and assembly. For on-orbit assembly, controllers must start with finite element models of LSS and adapt on line to the best operating points, without compromising stability. This is not easy to do, since there are often unmodeled dynamic interactions between the controller and the structure. The indirect adaptive controllers are based on parameter estimation. Due to the large number of modes in LSS, this approach leads to very high-order control schemes with consequent poor stability and performance. In contrast, direct model reference adaptive controllers operate to force the LSS to track the desirable behavior of a chosen model. These schemes produce simple control algorithms which are easy to implement on line. One problem with their use for LSS has been that the model must be the same dimension as the LSS - i.e., quite large. A control theory based on the command generator tracker (CGT) ideas of Sobel, Mabins, Kaufman and Wen, Balas to obtain very low-order models based on adaptive algorithms was developed. Closed-loop stability for both finite element models and distributed parameter models of LSS was proved. In addition, successful numerical simulations on several LSS databases were obtained. An adaptive controller based on our theory was also implemented on a flexible robotic manipulator at Martin Marietta Astronautics. Computation schemes for controller-structure interaction with unmodeled modes, the residual mode filters or RMF, were developed. The RMF theory was modified to compensate slow actuator/sensor dynamics. These new ideas are being applied to LSS simulations to demonstrate the ease with which one can incorporate slow actuator/sensor effects into our design. It was also shown that residual mode filter compensation can be modified for small nonlinearities to produce exponentially stable closed-loop control. A theory for disturbance accommodating controllers based on reduced order models of structures was developed, and stability results for these controllers in closed-loop with large-scale finite element models of structures were obtained.

Complementary methods of study for Zr1-xCexO2 compounds for applications in medical prosthesis

NASA Astrophysics Data System (ADS)

Savin, Adriana; Craus, Mihail-Liviu; Turchenko, Vitalii; Bruma, Alina; Dubos, Pierre-Antoine; Malo, Sylvie; Konstantinova, Tatiana E.; Burkhovetsky, Valerii V.

2017-08-01

Zirconia (ZrO2)-based ceramics are preferred due to their advanced mechanical properties such as high-fracture toughness and bulk modulus, corrosion resistance, high dielectric constant, chemical inertness, low chemical conductivity and biocompatibility. The medical prosthesis components made from ZrO2 oxides present a very good biocompatibility as well as especially mechanical properties. In order to ensure implant safety of these prostheses, wide ranges of examinations based on nondestructive testing are imperative for these medical implants. In this study, we aim to emphasize the improvement of Zr-based ceramics properties as a function of addition of Ce ions in the structure of the original ceramics. The substitution of the Zr with Ce in the Zr1-xCexO2 compounds, where x = 0.0-0.17, leads to a change of the phase composition, a gradual transition from the monoclinic to tetragonal structure, at room temperature. The structural investigations proposed in this paper are based on X-ray and neutron diffraction in order to establish a first indication of the variation of the phase composition and the structural parameters, as well as micro-hardness measurements and nondestructive evaluations in order to establish a correlation between the structural parameters and mechanical properties of the samples. These ranges of tests are imperative in order to ensure the safety and reliability of these composite materials, which are widely used as hip-implants or dental implants/coatings. In combination of Resonant Ultrasound Spectroscopy, which makes use of the resonance frequencies corresponding to the normal vibrational modes of a solid in order to evaluate the elastic constants of the materials, we emphasize a unique approach on evaluating the physical properties of these ceramics, which could help in advancing the understanding of properties and applications in medical fields.

A time-dependent order parameter for ultrafast photoinduced phase transitions.

PubMed

Beaud, P; Caviezel, A; Mariager, S O; Rettig, L; Ingold, G; Dornes, C; Huang, S-W; Johnson, J A; Radovic, M; Huber, T; Kubacka, T; Ferrer, A; Lemke, H T; Chollet, M; Zhu, D; Glownia, J M; Sikorski, M; Robert, A; Wadati, H; Nakamura, M; Kawasaki, M; Tokura, Y; Johnson, S L; Staub, U

2014-10-01

Strongly correlated electron systems often exhibit very strong interactions between structural and electronic degrees of freedom that lead to complex and interesting phase diagrams. For technological applications of these materials it is important to learn how to drive transitions from one phase to another. A key question here is the ultimate speed of such phase transitions, and to understand how a phase transition evolves in the time domain. Here we apply time-resolved X-ray diffraction to directly measure the changes in long-range order during ultrafast melting of the charge and orbitally ordered phase in a perovskite manganite. We find that although the actual change in crystal symmetry associated with this transition occurs over different timescales characteristic of the many electronic and vibrational coordinates of the system, the dynamics of the phase transformation can be well described using a single time-dependent 'order parameter' that depends exclusively on the electronic excitation.

Microscopic theory of vortex interaction in two-band superconductors and type-1.5 superconductivity

NASA Astrophysics Data System (ADS)

Silaev, Mihail; Babaev, Egor

2011-03-01

In the framework of self-consistent microscopic theory we study the structure and interaction of vortices in two-gap superconductor taking into account the interband Josephson coupling. The asymptotical behavior of order parameter densities and magnetic field is studied analytically within the microscopic theory at low temperature. At higher temperatures, results consistent with Ginzburg-Landau theory are obtained. It is shown that under quite general conditions and in a wide temperature ranges (in particular outside the validity of the Ginzburg-Landau theory) there can exist an additional characteristic length scale of the order parameter density variation which exceeds the London penetration length of magnetic field due to the multi-component nature of superconducting state. Such behavior of order parameter density variation leads to the attractive long-range and repulsive short-range interaction between vortices. Supported by NSF CAREER Award DMR-0955902, Knut and Alice Wallenberg Foundation through the Royal Swedish Academy of Sciences and Swedish Research Council, ''Dynasty'' foundation and Russian Foundation for Basic Research.

Mean field study of a propagation-turnover lattice model for the dynamics of histone marking

NASA Astrophysics Data System (ADS)

Yao, Fan; Li, FangTing; Li, TieJun

2017-02-01

We present a mean field study of a propagation-turnover lattice model, which was proposed by Hodges and Crabtree [Proc. Nat. Acad. Sci. 109, 13296 (2012)] for understanding how posttranslational histone marks modulate gene expression in mammalian cells. The kinetics of the lattice model consists of nucleation, propagation and turnover mechanisms, and exhibits second-order phase transition for the histone marking domain. We showed rigorously that the dynamics essentially depends on a non-dimensional parameter κ = k +/ k -, the ratio between the propagation and turnover rates, which has been observed in the simulations. We then studied the lowest order mean field approximation, and observed the phase transition with an analytically obtained critical parameter. The boundary layer analysis was utilized to investigate the structure of the decay profile of the mark density. We also studied the higher order mean field approximation to achieve sharper estimate of the critical transition parameter and more detailed features. The comparison between the simulation and theoretical results shows the validity of our theory.

Monte Carlo study of one-dimensional confined fluids with Gay-Berne intermolecular potential

NASA Astrophysics Data System (ADS)

Moradi, M.; Hashemi, S.

2011-11-01

The thermodynamic quantities of a one dimensional system of particles with Gay-Berne model potential confined between walls have been obtained by means of Monte Carlo computer simulations. For a number of temperatures, the systems were considered and their density profiles, order parameter, pressure, configurational temperature and average potential energy per particle are reported. The results show that by decreasing the temperature, the soft particles become more ordered and they align to the walls and also they don't show any tendency to be near the walls at very low temperatures. We have also changed the structure of the walls by embedding soft ellipses in them, this change increases the total density near the wall whereas, increasing or decreasing the order parameter depend on the angle of embedded ellipses.

Galilean-invariant preconditioned central-moment lattice Boltzmann method without cubic velocity errors for efficient steady flow simulations

NASA Astrophysics Data System (ADS)

Hajabdollahi, Farzaneh; Premnath, Kannan N.

2018-05-01

Lattice Boltzmann (LB) models used for the computation of fluid flows represented by the Navier-Stokes (NS) equations on standard lattices can lead to non-Galilean-invariant (GI) viscous stress involving cubic velocity errors. This arises from the dependence of their third-order diagonal moments on the first-order moments for standard lattices, and strategies have recently been introduced to restore Galilean invariance without such errors using a modified collision operator involving corrections to either the relaxation times or the moment equilibria. Convergence acceleration in the simulation of steady flows can be achieved by solving the preconditioned NS equations, which contain a preconditioning parameter that can be used to tune the effective sound speed, and thereby alleviating the numerical stiffness. In the present paper, we present a GI formulation of the preconditioned cascaded central-moment LB method used to solve the preconditioned NS equations, which is free of cubic velocity errors on a standard lattice, for steady flows. A Chapman-Enskog analysis reveals the structure of the spurious non-GI defect terms and it is demonstrated that the anisotropy of the resulting viscous stress is dependent on the preconditioning parameter, in addition to the fluid velocity. It is shown that partial correction to eliminate the cubic velocity defects is achieved by scaling the cubic velocity terms in the off-diagonal third-order moment equilibria with the square of the preconditioning parameter. Furthermore, we develop additional corrections based on the extended moment equilibria involving gradient terms with coefficients dependent locally on the fluid velocity and the preconditioning parameter. Such parameter dependent corrections eliminate the remaining truncation errors arising from the degeneracy of the diagonal third-order moments and fully restore Galilean invariance without cubic defects for the preconditioned LB scheme on a standard lattice. Several conclusions are drawn from the analysis of the structure of the non-GI errors and the associated corrections, with particular emphasis on their dependence on the preconditioning parameter. The GI preconditioned central-moment LB method is validated for a number of complex flow benchmark problems and its effectiveness to achieve convergence acceleration and improvement in accuracy is demonstrated.

Spatiotemporal diversity, structure and trophic guilds of insect assemblages in a semi-arid Sabkha ecosystem

PubMed Central

Menasria, Taha; Neffar, Souad; Chafaa, Smail; Bradai, Lyès; Chaibi, Rachid; Mekahlia, Mohamed Nacer; Bendjoudi, Djamel; Si Bachir, Abdelkrim

2015-01-01

The current study highlights some knowledge on the diversity and structure of insect communities and trophic groups living in Sabkha Djendli (semi-arid area of Northeastern Algeria). The entomofauna was monthly sampled from March to November 2006 using pitfall traps at eight sites located at the vicinity of the Sabkha. Structural and diversity parameters (species richness, Shannon index, evenness) were measured for both insect orders and trophic guilds. The canonical correspondence analysis (CCA) was applied to determine how vegetation parameters (species richness and cover) influence spatial and seasonal fluctuations of insect assemblages. The catches totalled 434 insect individuals classified into 75 species, 62 genera, 31 families and 7 orders, of which Coleoptera and Hymenoptera were the most abundant and constant over seasons and study stations. Spring and autumn presented the highest values of diversity parameters. Individual-based Chao-1 species richness estimator indicated 126 species for the total individuals captured in the Sabkha. Based on catch abundances, the structure of functional trophic groups was predators (37.3%), saprophages (26.7%), phytophages (20.5%), polyphages (10.8%), coprophages (4.6%); whereas in terms of numbers of species, they can be classified as phytophages (40%), predators (25.3%), polyphages (13.3%), saprophages (12%), coprophages (9.3%). The CCA demonstrated that phytophages and saprophages as well as Coleoptera and Orthoptera were positively correlated with the two parameters of vegetation, especially in spring and summer. While the abundance of coprophages was positively correlated with species richness of plants, polyphage density was positively associated with vegetation cover. The insect community showed high taxonomic and functional diversity that is closely related to diversity and vegetation cover in different stations of the wetland and seasons. PMID:25825682

Algorithm-Dependent Generalization Bounds for Multi-Task Learning.

PubMed

Liu, Tongliang; Tao, Dacheng; Song, Mingli; Maybank, Stephen J

2017-02-01

Often, tasks are collected for multi-task learning (MTL) because they share similar feature structures. Based on this observation, in this paper, we present novel algorithm-dependent generalization bounds for MTL by exploiting the notion of algorithmic stability. We focus on the performance of one particular task and the average performance over multiple tasks by analyzing the generalization ability of a common parameter that is shared in MTL. When focusing on one particular task, with the help of a mild assumption on the feature structures, we interpret the function of the other tasks as a regularizer that produces a specific inductive bias. The algorithm for learning the common parameter, as well as the predictor, is thereby uniformly stable with respect to the domain of the particular task and has a generalization bound with a fast convergence rate of order O(1/n), where n is the sample size of the particular task. When focusing on the average performance over multiple tasks, we prove that a similar inductive bias exists under certain conditions on the feature structures. Thus, the corresponding algorithm for learning the common parameter is also uniformly stable with respect to the domains of the multiple tasks, and its generalization bound is of the order O(1/T), where T is the number of tasks. These theoretical analyses naturally show that the similarity of feature structures in MTL will lead to specific regularizations for predicting, which enables the learning algorithms to generalize fast and correctly from a few examples.

Vibration analysis of resistance spot welding joint for dissimilar plate structure (mild steel 1010 and stainless steel 304)

NASA Astrophysics Data System (ADS)

Sani, M. S. M.; Nazri, N. A.; Alawi, D. A. J.

2017-09-01

Resistance spot welding (RSW) is a proficient joining method commonly used for sheet metal joining and become one of the oldest spot welding processes use in industry especially in the automotive. RSW involves the application of heat and pressure without neglecting time taken when joining two or more metal sheets at a localized area which is claimed as the most efficient welding process in metal fabrication. The purpose of this project is to perform model updating of RSW plate structure between mild steel 1010 and stainless steel 304. In order to do the updating, normal mode finite element analysis (FEA) and experimental modal analysis (EMA) have been carried out. Result shows that the discrepancies of natural frequency between FEA and EMA are below than 10 %. Sensitivity model updating is evaluated in order to make sure which parameters are influences in this structural dynamic modification. Young’s modulus and density both materials are indicate significant parameters to do model updating. As a conclusion, after perform model updating, total average error of dissimilar RSW plate is improved significantly.

Variations in leaf growth parameters within the tree structure of adult Coffea arabica in relation to seasonal growth, water availability and air carbon dioxide concentration.

PubMed

Rakocevic, Miroslava; Matsunaga, Fabio Takeshi

2018-04-05

Dynamics in branch and leaf growth parameters, such as the phyllochron, duration of leaf expansion, leaf life span and bud mortality, determine tree architecture and canopy foliage distribution. We aimed to estimate leaf growth parameters in adult Arabica coffee plants based on leaf supporter axis order and position along the vertical profile, considering their modifications related to seasonal growth, air [CO2] and water availability. Growth and mortality of leaves and terminal buds of adult Arabica coffee trees were followed in two independent field experiments in two sub-tropical climate regions of Brazil, Londrina-PR (Cfa) and Jaguariúna-SP (Cwa). In the Cwa climate, coffee trees were grown under a FACE (free air CO2 enrichment) facility, where half of those had been irrigated. Plants were observed at a 15-30 d frequency for 1 year. Leaf growth parameters were estimated on five axes orders and expressed as functions of accumulated thermal time (°Cd per leaf). The phyllochron and duration of leaf expansion increased with axis order, from the seond to the fourth. The phyllochron and life span during the reduced vegetative seasonal growth were greater than during active growth. It took more thermal time for leaves from the first- to fourth-order axes to expand their blades under irrigation compared with rainfed conditions. The compensation effects of high [CO2] for low water availability were observed on leaf retention on the second and third axes orders, and duration of leaf expansion on the first- and fourth-order axes. The second-degree polynomials modelled leaf growth parameter distribution in the vertical tree profile, and linear regressions modelled the proportion of terminal bud mortality. Leaf growth parameters in coffee plants were determined by axis order. The duration of leaf expansion contributed to phyllochron determination. Leaf growth parameters varied according the position of the axis supporter along the vertical profile, suggesting an effect of axes age and micro-environmental light modulations.

Enhanced effect of temporal variation of the fine structure constant and the strong interaction in 229Th.

PubMed

Flambaum, V V

2006-09-01

The relative effects of the variation of the fine structure constant alpha = e2/variant Planck's over 2pi c and the dimensionless strong interaction parameter m(q)/LambdaQCD are enhanced by 5-6 orders of magnitude in a very narrow ultraviolet transition between the ground and the first excited states in the 229Th nucleus. It may be possible to investigate this transition with laser spectroscopy. Such an experiment would have the potential of improving the sensitivity to temporal variation of the fundamental constants by many orders of magnitude.

Fixed order dynamic compensation for multivariable linear systems

NASA Technical Reports Server (NTRS)

Kramer, F. S.; Calise, A. J.

1986-01-01

This paper considers the design of fixed order dynamic compensators for multivariable time invariant linear systems, minimizing a linear quadratic performance cost functional. Attention is given to robustness issues in terms of multivariable frequency domain specifications. An output feedback formulation is adopted by suitably augmenting the system description to include the compensator states. Either a controller or observer canonical form is imposed on the compensator description to reduce the number of free parameters to its minimal number. The internal structure of the compensator is prespecified by assigning a set of ascending feedback invariant indices, thus forming a Brunovsky structure for the nominal compensator.

Protein structure similarity from Principle Component Correlation analysis.

PubMed

Zhou, Xiaobo; Chou, James; Wong, Stephen T C

2006-01-25

Owing to rapid expansion of protein structure databases in recent years, methods of structure comparison are becoming increasingly effective and important in revealing novel information on functional properties of proteins and their roles in the grand scheme of evolutionary biology. Currently, the structural similarity between two proteins is measured by the root-mean-square-deviation (RMSD) in their best-superimposed atomic coordinates. RMSD is the golden rule of measuring structural similarity when the structures are nearly identical; it, however, fails to detect the higher order topological similarities in proteins evolved into different shapes. We propose new algorithms for extracting geometrical invariants of proteins that can be effectively used to identify homologous protein structures or topologies in order to quantify both close and remote structural similarities. We measure structural similarity between proteins by correlating the principle components of their secondary structure interaction matrix. In our approach, the Principle Component Correlation (PCC) analysis, a symmetric interaction matrix for a protein structure is constructed with relationship parameters between secondary elements that can take the form of distance, orientation, or other relevant structural invariants. When using a distance-based construction in the presence or absence of encoded N to C terminal sense, there are strong correlations between the principle components of interaction matrices of structurally or topologically similar proteins. The PCC method is extensively tested for protein structures that belong to the same topological class but are significantly different by RMSD measure. The PCC analysis can also differentiate proteins having similar shapes but different topological arrangements. Additionally, we demonstrate that when using two independently defined interaction matrices, comparison of their maximum eigenvalues can be highly effective in clustering structurally or topologically similar proteins. We believe that the PCC analysis of interaction matrix is highly flexible in adopting various structural parameters for protein structure comparison.

A methodology for formulating a minimal uncertainty model for robust control system design and analysis

NASA Technical Reports Server (NTRS)

Belcastro, Christine M.; Chang, B.-C.; Fischl, Robert

1989-01-01

In the design and analysis of robust control systems for uncertain plants, the technique of formulating what is termed an M-delta model has become widely accepted and applied in the robust control literature. The M represents the transfer function matrix M(s) of the nominal system, and delta represents an uncertainty matrix acting on M(s). The uncertainty can arise from various sources, such as structured uncertainty from parameter variations or multiple unstructured uncertainties from unmodeled dynamics and other neglected phenomena. In general, delta is a block diagonal matrix, and for real parameter variations the diagonal elements are real. As stated in the literature, this structure can always be formed for any linear interconnection of inputs, outputs, transfer functions, parameter variations, and perturbations. However, very little of the literature addresses methods for obtaining this structure, and none of this literature addresses a general methodology for obtaining a minimal M-delta model for a wide class of uncertainty. Since have a delta matrix of minimum order would improve the efficiency of structured singular value (or multivariable stability margin) computations, a method of obtaining a minimal M-delta model would be useful. A generalized method of obtaining a minimal M-delta structure for systems with real parameter variations is given.

Coexistence of ferromagnetism and superconductivity in iron based pnictides: a time resolved magnetooptical study.

PubMed

Pogrebna, A; Mertelj, T; Vujičić, N; Cao, G; Xu, Z A; Mihailovic, D

2015-01-13

Ferromagnetism and superconductivity are antagonistic phenomena. Their coexistence implies either a modulated ferromagnetic order parameter on a lengthscale shorter than the superconducting coherence length or a weak exchange coupling between the itinerant superconducting electrons and the localized ordered spins. In some iron based pnictide superconductors the coexistence of ferromagnetism and superconductivity has been clearly demonstrated. The nature of the coexistence, however, remains elusive since no clear understanding of the spin structure in the superconducting state has been reached and the reports on the coupling strength are controversial. We show, by a direct optical pump-probe experiment, that the coupling is weak, since the transfer of the excess energy from the itinerant electrons to ordered localized spins is much slower than the electron-phonon relaxation, implying the coexistence without the short-lengthscale ferromagnetic order parameter modulation. Remarkably, the polarization analysis of the coherently excited spin wave response points towards a simple ferromagnetic ordering of spins with two distinct types of ferromagnetic domains.

Theoretical study of orbital ordering induced structural phase transition in iron pnictides

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

Jena, Sushree Sangita, E-mail: sushree@iopb.res.in; Rout, G. C., E-mail: gcr@iopb.res.in; Panda, S. K., E-mail: skp@iopb.res.in

2016-05-06

We attribute the structural phase transition (SPT) in the parent compounds of the iron pnictides to orbital ordering. Due to anisotropy of the d{sub xz} and d{sub yz} orbitals in the xy plane, orbital ordering makes the orthorhombic structure more favorable and thus inducing the SPT. We consider a one band model Hamiltonian consisting of first and second-nearest-neighbor hopping of the electrons. We introduce Jahn-Tellar (JT) distortion in the system arising due to the orbital ordering present in this system. We calculate the electron Green’s function by using Zuvareb’s Green’s function technique and hence calculate an expression for the temperaturemore » dependent lattice strain which is computed numerically and self-consistently. The temperature dependent electron specific heat is calculated by minimizing the free energy of the system. The lattice strain is studied by varying the JT coupling and elastic constant of the system. The structural anomaly is studied through the electron occupation number and the specific heat by varying the physical parameters like JT coupling, lattice constant, chemical potential and hopping integrals of the system.« less

Time-delayed feedback control of breathing localized structures in a three-component reaction-diffusion system.

PubMed

Gurevich, Svetlana V

2014-10-28

The dynamics of a single breathing localized structure in a three-component reaction-diffusion system subjected to time-delayed feedback is investigated. It is shown that variation of the delay time and the feedback strength can lead either to stabilization of the breathing or to delay-induced periodic or quasi-periodic oscillations of the localized structure. A bifurcation analysis of the system in question is provided and an order parameter equation is derived that describes the dynamics of the localized structure in the vicinity of the Andronov-Hopf bifurcation. With the aid of this equation, the boundaries of the stabilization domains as well as the dependence of the oscillation radius on delay parameters can be explicitly derived, providing a robust mechanism to control the behaviour of the breathing localized structure in a straightforward manner. © 2014 The Author(s) Published by the Royal Society. All rights reserved.

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

Quennet, Marcel, E-mail: marcel.quennet@fu-berlin.de; Institut für Chemie und Biochemie, Freie Universität Berlin, Takustraße 3, 14195 Berlin; Ritscher, Anna

In this work the Cu/Zn order-disorder transition in Cu{sub 2}ZnSnS{sub 4} kesterites on Wyckoff positions 2c and 2d was investigated by a structural and electronic analysis in theory and experiment. For experimental investigations stoichiometric samples with different Cu/Zn order, annealed in the temperature range of 473–623 K and afterwards quenched, were used. The optical gaps were determined using the Derivation of Absorption Spectrum Fitting (DASF) method. Furthermore, the order-disorder transition was examined by DFT calculations for a closer analysis of the origins of the reduced band gap, showing a good agreement with experimental data with respect to structural and electronicmore » properties. Our studies show a slight increase of lattice parameter c in the kesterite lattice with increasing disorder. Additionally, a reduced band gap was observed with increasing disorder, which is an effect of newly occurring binding motifs in the disordered kesterite structure. - Highlights: • Experimental and theoretical investigation on the order-disorder transition in kesterites. • Slight enlargements of lattice constants due to disorder in experiment and theory. • Strong band gap fluctuations with decreasing order. • Electronic structure deviations due to changing binding motifs. • Disorder as possible main source of low open-circuit voltages.« less

Simulation of Z(3) walls and string production via bubble nucleation in a quark-hadron transition

NASA Astrophysics Data System (ADS)

Gupta, Uma Shankar; Mohapatra, Ranjita K.; Srivastava, Ajit M.; Tiwari, Vivek K.

2010-10-01

We study the dynamics of confinement-deconfinement phase transition in the context of relativistic heavy-ion collisions within the framework of effective models for the Polyakov loop order parameter. We study the formation of Z(3) walls and associated strings in the initial transition from the confining (hadronic) phase to the deconfining [quark-gluon plasma (QGP)] phase via the so-called Kibble mechanism. Essential physics of the Kibble mechanism is contained in a sort of domain structure arising after any phase transition which represents random variation of the order parameter at distances beyond the typical correlation length. We implement this domain structure by using the Polyakov loop effective model with a first order phase transition and confine ourselves with temperature/time ranges so that the first order confinement-deconfinement transition proceeds via bubble nucleation, leading to a well defined domain structure. The formation of Z(3) walls and associated strings results from the coalescence of QGP bubbles expanding in the confining background. We investigate the evolution of the Z(3) wall and string network. We also calculate the energy density fluctuations associated with Z(3) wall network and strings which decay away after the temperature drops below the quark-hadron transition temperature during the expansion of QGP. We discuss evolution of these quantities with changing temperature via Bjorken’s hydrodynamical model and discuss possible experimental signatures resulting from the presence of Z(3) wall network and associate strings.

Simulation of Z(3) walls and string production via bubble nucleation in a quark-hadron transition

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

Gupta, Uma Shankar; Tiwari, Vivek K.; Mohapatra, Ranjita K.

2010-10-01

We study the dynamics of confinement-deconfinement phase transition in the context of relativistic heavy-ion collisions within the framework of effective models for the Polyakov loop order parameter. We study the formation of Z(3) walls and associated strings in the initial transition from the confining (hadronic) phase to the deconfining [quark-gluon plasma (QGP)] phase via the so-called Kibble mechanism. Essential physics of the Kibble mechanism is contained in a sort of domain structure arising after any phase transition which represents random variation of the order parameter at distances beyond the typical correlation length. We implement this domain structure by using themore » Polyakov loop effective model with a first order phase transition and confine ourselves with temperature/time ranges so that the first order confinement-deconfinement transition proceeds via bubble nucleation, leading to a well defined domain structure. The formation of Z(3) walls and associated strings results from the coalescence of QGP bubbles expanding in the confining background. We investigate the evolution of the Z(3) wall and string network. We also calculate the energy density fluctuations associated with Z(3) wall network and strings which decay away after the temperature drops below the quark-hadron transition temperature during the expansion of QGP. We discuss evolution of these quantities with changing temperature via Bjorken's hydrodynamical model and discuss possible experimental signatures resulting from the presence of Z(3) wall network and associate strings.« less

Theoretical studies of the dependence of EPR parameters on local structure for the tetragonal Er(3+) centres in YVO4 and ScVO4.

PubMed

Chai, Rui-Peng; Hao, Dan-Hui; Kuang, Xiao-Yu; Liang, Liang

2015-11-05

The dependences of the EPR parameters on the local distortion parameters Δθ and ΔR as well as the crystal-field parameters have been studied by diagonalizing the 364×364 complete energy matrices for a tetragonal Er(3+) centre in the YVO4 and ScVO4 crystals. The results show that the local distortion angle Δθ and the fourth-order crystal-field parameter Ā4 are most sensitive to the EPR g-factors g// and g⊥, whereas the local distortion length ΔR and the second-order parameter Ā2 are less sensitive to the g-factors. Furthermore, we found that the abnormal EPR g-factors for the Er(3+) ion in the ScVO4 may be ascribed to the stronger nephelauxetic effect and covalent bonding effect, as a result of an expanded local distortion for the Er(3+) centre in the ScVO4 crystal. Simultaneously, the contributions of the J-J mixing effects from the terms of excited states to the EPR parameters have been evaluated quantitatively. Copyright © 2015 Elsevier B.V. All rights reserved.

Anisotropic magnetic structures of the Mn R MnSbO6 high-pressure doubly ordered perovskites (R =La , Pr, and Nd)

NASA Astrophysics Data System (ADS)

Solana-Madruga, Elena; Arévalo-López, Ángel M.; Dos santos-García, Antonio J.; Ritter, Clemens; Cascales, Concepción; Sáez-Puche, Regino; Attfield, J. Paul

2018-04-01

A new type of doubly ordered perovskite (also reported as double double perovskite, DDPv) structure combining columnar and rock-salt orders of the cations at the A and B sites, respectively, was recently found at high pressure for Mn R MnSb O6 (R =La -Sm ). Here we report further magnetic structures of these compounds. M n2 + spins align into antiparallel ferromagnetic sublattices along the x axis for MnLaMnSb O6 , while the magnetic anisotropy of P r3 + magnetic moments induces their preferential order along the z direction for MnPrMnSb O6 . The magnetic structure of MnNdMnSb O6 was reported to show a spin-reorientation transition of M n2 + spins from the z axis towards the x axis driven by the ordering of N d3 + magnetic moments. The crystal-field parameters for P r3 + and N d3 + at the 4 e C2 site of their DDPv structure have been semiempirically estimated and used to derive their energy levels and associated wave functions. The results demonstrate that the spin-reorientation transition in MnNdMnSb O6 arises as a consequence of the crystal-field-induced magnetic anisotropy of N d3 + .

Plackett-Burman experimental design for bacterial cellulose-silica composites synthesis.

PubMed

Guzun, Anicuta Stoica; Stroescu, Marta; Jinga, Sorin Ion; Voicu, Georgeta; Grumezescu, Alexandru Mihai; Holban, Alina Maria

2014-09-01

Bacterial cellulose-silica hybrid composites were prepared starting from wet bacterial cellulose (BC) membranes using Stöber reaction. The structure and surface morphology of hybrid composites were examined by FTIR and SEM. The SEM pictures revealed that the silica particles are attached to BC fibrils and are well dispersed in the BC matrix. The influence of silica particles upon BC crystallinity was studied using XRD analysis. Thermogravimetric (TG) analysis showed that the composites are stable up to 300°C. A Plackett-Burman design was applied in order to investigate the influence of process parameters upon silica particle sizes and silica content of BC-silica composites. The statistical model predicted that it is possible for silica particles size to vary the synthesis parameters in order to obtain silica particles deposed on BC membranes in the range from 34.5 to 500 nm, the significant parameters being ammonia concentration, reaction time and temperature. The silica content also varies depending on process parameters, the statistical model predicting that the most influential parameters are water-tetraethoxysilane (TEOS) ratio and reaction temperature. The antimicrobial behavior on Staphylococcus aureus of BC-silica composites functionalized with usnic acid (UA) was also studied, in order to create improved surfaces with antiadherence and anti-biofilm properties. Copyright © 2014 Elsevier B.V. All rights reserved.

Indication-Based Ordering: A New Paradigm for Glycemic Control in Hospitalized Inpatients

PubMed Central

Lee, Joshua; Clay, Brian; Zelazny, Ziband; Maynard, Gregory

2008-01-01

Background Inpatient glycemic control is a constant challenge. Institutional insulin management protocols and structured order sets are commonly advocated but poorly studied. Effective and validated methods to integrate algorithmic protocol guidance into the insulin ordering process are needed. Methods We introduced a basic structured set of computerized insulin orders (Version 1), and later introduced a paper insulin management protocol, to assist users with the order set. Metrics were devised to assess the impact of the protocol on insulin use, glycemic control, and hypoglycemia using pharmacy data and point of care glucose tests. When incremental improvement was seen (as described in the results), Version 2 of the insulin orders was created to further streamline the process. Results The percentage of regimens containing basal insulin improved with Version 1. The percentage of patient days with hypoglycemia improved from 3.68% at baseline to 2.59% with Version 1 plus the paper insulin management protocol, representing a relative risk for hypoglycemic day of 0.70 [confidence interval (CI) 0.62, 0.80]. The relative risk of an uncontrolled (mean glucose over 180 mg/dl) patient stay was reduced to 0.84 (CI 0.77, 0.91) with Version 1 and was reduced further to 0.73 (CI 0.66, 0.81) with the paper protocol. Version 2 used clinician-entered patient parameters to guide protocol-based insulin ordering and simultaneously improved the flexibility and ease of ordering over Version 1. Conclusion Patient parameter and protocol-based clinical decision support, added to computerized provider order entry, has a track record of improving glycemic control indices. This justifies the incorporation of these algorithms into online order management. PMID:19885198

Detection of damage in welded structure using experimental modal data

NASA Astrophysics Data System (ADS)

Abu Husain, N.; Ouyang, H.

2011-07-01

A typical automotive structure could contain thousands of spot weld joints that contribute significantly to the vehicle's structural stiffness and dynamic characteristics. However, some of these joints may be imperfect or even absent during the manufacturing process and they are also highly susceptible to damage due to operational and environmental conditions during the vehicle lifetime. Therefore, early detection and estimation of damage are important so necessary actions can be taken to avoid further problems. Changes in physical parameters due to existence of damage in a structure often leads to alteration of vibration modes; thus demonstrating the dependency between the vibration characteristics and the physical properties of structures. A sensitivity-based model updating method, performed using a combination of MATLAB and NASTRAN, has been selected for the purpose of this work. The updating procedure is regarded as parameter identification which aims to bring the numerical prediction to be as closely as possible to the measured natural frequencies and mode shapes data of the damaged structure in order to identify the damage parameters (characterised by the reductions in the Young's modulus of the weld patches to indicate the loss of material/stiffness at the damage region).

Approximate analysis for repeated eigenvalue problems with applications to controls-structure integrated design

NASA Technical Reports Server (NTRS)

Kenny, Sean P.; Hou, Gene J. W.

1994-01-01

A method for eigenvalue and eigenvector approximate analysis for the case of repeated eigenvalues with distinct first derivatives is presented. The approximate analysis method developed involves a reparameterization of the multivariable structural eigenvalue problem in terms of a single positive-valued parameter. The resulting equations yield first-order approximations to changes in the eigenvalues and the eigenvectors associated with the repeated eigenvalue problem. This work also presents a numerical technique that facilitates the definition of an eigenvector derivative for the case of repeated eigenvalues with repeated eigenvalue derivatives (of all orders). Examples are given which demonstrate the application of such equations for sensitivity and approximate analysis. Emphasis is placed on the application of sensitivity analysis to large-scale structural and controls-structures optimization problems.

Extraction of physical Schottky parameters using the Lambert function in Ni/AlGaN/GaN HEMT devices with defined conduction phenomena

NASA Astrophysics Data System (ADS)

Latry, O.; Divay, A.; Fadil, D.; Dherbécourt, P.

2017-01-01

Electrical characterization analyses are proposed in this work using the Lambert function on Schottky junctions in GaN wide band gap semiconductor devices for extraction of physical parameters. The Lambert function is used to give an explicit expression of the current in the Schottky junction. This function is applied with defined conduction phenomena, whereas other work presented arbitrary (or undefined) conduction mechanisms in such parameters’ extractions. Based upon AlGaN/GaN HEMT structures, extractions of parameters are undergone in order to provide physical characteristics. This work highlights a new expression of current with defined conduction phenomena in order to quantify the physical properties of Schottky contacts in AlGaN/GaN HEMT transistors. Project supported by the French Department of Defense (DGA).

Numerical Convergence in the Dark Matter Halos Properties Using Cosmological Simulations

NASA Astrophysics Data System (ADS)

Mosquera-Escobar, X. E.; Muñoz-Cuartas, J. C.

2017-07-01

Nowadays, the accepted cosmological model is the so called -Cold Dark Matter (CDM). In such model, the universe is considered to be homogeneous and isotropic, composed of diverse components as the dark matter and dark energy, where the latter is the most abundant one. Dark matter plays an important role because it is responsible for the generation of gravitational potential wells, commonly called dark matter halos. At the end, dark matter halos are characterized by a set of parameters (mass, radius, concentration, spin parameter), these parameters provide valuable information for different studies, such as galaxy formation, gravitational lensing, etc. In this work we use the publicly available code Gadget2 to perform cosmological simulations to find to what extent the numerical parameters of the simu- lations, such as gravitational softening, integration time step and force calculation accuracy affect the physical properties of the dark matter halos. We ran a suite of simulations where these parameters were varied in a systematic way in order to explore accurately their impact on the structural parameters of dark matter halos. We show that the variations on the numerical parameters affect the structural pa- rameters of dark matter halos, such as concentration, virial radius, and concentration. We show that these modifications emerged when structures become non- linear (at redshift 2) for the scale of our simulations, such that these variations affected the formation and evolution structure of halos mainly at later cosmic times. As a quantitative result, we propose which would be the most appropriate values for the numerical parameters of the simulations, such that they do not affect the halo properties that are formed. For force calculation accuracy we suggest values smaller or equal to 0.0001, integration time step smaller o equal to 0.005 and for gravitational softening we propose equal to 1/60th of the mean interparticle distance, these values, correspond to the smaller values in the numerical parameters variations. This is an important numerical exercise, since for instance, it is believed that galaxy structural parameters are strongly dependent on dark matter halo structural parameters.

Structural variability and the nature of intermolecular interactions in Watson-Crick B-DNA base pairs.

PubMed

Czyznikowska, Z; Góra, R W; Zaleśny, R; Lipkowski, P; Jarzembska, K N; Dominiak, P M; Leszczynski, J

2010-07-29

A set of nearly 100 crystallographic structures was analyzed using ab initio methods in order to verify the effect of the conformational variability of Watson-Crick guanine-cytosine and adenine-thymine base pairs on the intermolecular interaction energy and its components. Furthermore, for the representative structures, a potential energy scan of the structural parameters describing mutual orientation of the base pairs was carried out. The results were obtained using the hybrid variational-perturbational interaction energy decomposition scheme. The electron correlation effects were estimated by means of the second-order Møller-Plesset perturbation theory and coupled clusters with singles and doubles method adopting AUG-cc-pVDZ basis set. Moreover, the characteristics of hydrogen bonds in complexes, mimicking those appearing in B-DNA, were evaluated using topological analysis of the electron density. Although the first-order electrostatic energy is usually the largest stabilizing component, it is canceled out by the associated exchange repulsion in majority of the studied crystallographic structures. Therefore, the analyzed complexes of the nucleic acid bases appeared to be stabilized mainly by the delocalization component of the intermolecular interaction energy which, in terms of symmetry adapted perturbation theory, encompasses the second- and higher-order induction and exchange-induction terms. Furthermore, it was found that the dispersion contribution, albeit much smaller in terms of magnitude, is also a vital stabilizing factor. It was also revealed that the intermolecular interaction energy and its components are strongly influenced by four (out of six) structural parameters describing mutual orientation of bases in Watson-Crick pairs, namely shear, stagger, stretch, and opening. Finally, as a part of a model study, much of the effort was devoted to an extensive testing of the UBDB databank. It was shown that the databank quite successfully reproduces the electrostatic energy determined with the aid of ab initio methods.

Effects of Pulse Parameters on Weld Microstructure and Mechanical Properties of Extra Pulse Current Aided Laser Welded 2219 Aluminum Alloy Joints.

PubMed

Zhang, Xinge; Li, Liqun; Chen, Yanbin; Yang, Zhaojun; Chen, Yanli; Guo, Xinjian

2017-09-15

In order to expand the application range of laser welding and improve weld quality, an extra pulse current was used to aid laser-welded 2219 aluminum alloy, and the effects of pulse current parameters on the weld microstructure and mechanical properties were investigated. The effect mechanisms of the pulse current interactions with the weld pool were evaluated. The results indicated that the coarse dendritic structure in the weld zone changed to a fine equiaxed structure using an extra pulse current, and the pulse parameters, including medium peak current, relatively high pulse frequency, and low pulse duty ratio benefited to improving the weld structure. The effect mechanisms of the pulse current were mainly ascribed to the magnetic pinch effect, thermal effect, and electromigration effect caused by the pulse current. The effect of the pulse parameters on the mechanical properties of welded joints were consistent with that of the weld microstructure. The tensile strength and elongation of the optimal pulse current-aided laser-welded joint increased by 16.4% and 105%, respectively, compared with autogenous laser welding.

Effects of Pulse Parameters on Weld Microstructure and Mechanical Properties of Extra Pulse Current Aided Laser Welded 2219 Aluminum Alloy Joints

PubMed Central

Zhang, Xinge; Li, Liqun; Chen, Yanbin; Yang, Zhaojun; Chen, Yanli; Guo, Xinjian

2017-01-01

In order to expand the application range of laser welding and improve weld quality, an extra pulse current was used to aid laser-welded 2219 aluminum alloy, and the effects of pulse current parameters on the weld microstructure and mechanical properties were investigated. The effect mechanisms of the pulse current interactions with the weld pool were evaluated. The results indicated that the coarse dendritic structure in the weld zone changed to a fine equiaxed structure using an extra pulse current, and the pulse parameters, including medium peak current, relatively high pulse frequency, and low pulse duty ratio benefited to improving the weld structure. The effect mechanisms of the pulse current were mainly ascribed to the magnetic pinch effect, thermal effect, and electromigration effect caused by the pulse current. The effect of the pulse parameters on the mechanical properties of welded joints were consistent with that of the weld microstructure. The tensile strength and elongation of the optimal pulse current-aided laser-welded joint increased by 16.4% and 105%, respectively, compared with autogenous laser welding. PMID:28914825

Preserving Lagrangian Structure in Nonlinear Model Reduction with Application to Structural Dynamics

DOE PAGES

Carlberg, Kevin; Tuminaro, Ray; Boggs, Paul

2015-03-11

Our work proposes a model-reduction methodology that preserves Lagrangian structure and achieves computational efficiency in the presence of high-order nonlinearities and arbitrary parameter dependence. As such, the resulting reduced-order model retains key properties such as energy conservation and symplectic time-evolution maps. We focus on parameterized simple mechanical systems subjected to Rayleigh damping and external forces, and consider an application to nonlinear structural dynamics. To preserve structure, the method first approximates the system's “Lagrangian ingredients''---the Riemannian metric, the potential-energy function, the dissipation function, and the external force---and subsequently derives reduced-order equations of motion by applying the (forced) Euler--Lagrange equation with thesemore » quantities. Moreover, from the algebraic perspective, key contributions include two efficient techniques for approximating parameterized reduced matrices while preserving symmetry and positive definiteness: matrix gappy proper orthogonal decomposition and reduced-basis sparsification. Our results for a parameterized truss-structure problem demonstrate the practical importance of preserving Lagrangian structure and illustrate the proposed method's merits: it reduces computation time while maintaining high accuracy and stability, in contrast to existing nonlinear model-reduction techniques that do not preserve structure.« less

Preserving Lagrangian Structure in Nonlinear Model Reduction with Application to Structural Dynamics

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

Carlberg, Kevin; Tuminaro, Ray; Boggs, Paul

Our work proposes a model-reduction methodology that preserves Lagrangian structure and achieves computational efficiency in the presence of high-order nonlinearities and arbitrary parameter dependence. As such, the resulting reduced-order model retains key properties such as energy conservation and symplectic time-evolution maps. We focus on parameterized simple mechanical systems subjected to Rayleigh damping and external forces, and consider an application to nonlinear structural dynamics. To preserve structure, the method first approximates the system's “Lagrangian ingredients''---the Riemannian metric, the potential-energy function, the dissipation function, and the external force---and subsequently derives reduced-order equations of motion by applying the (forced) Euler--Lagrange equation with thesemore » quantities. Moreover, from the algebraic perspective, key contributions include two efficient techniques for approximating parameterized reduced matrices while preserving symmetry and positive definiteness: matrix gappy proper orthogonal decomposition and reduced-basis sparsification. Our results for a parameterized truss-structure problem demonstrate the practical importance of preserving Lagrangian structure and illustrate the proposed method's merits: it reduces computation time while maintaining high accuracy and stability, in contrast to existing nonlinear model-reduction techniques that do not preserve structure.« less

Iron-Based Amorphous Coatings Produced by HVOF Thermal Spray Processing-Coating Structure and Properties

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

Beardsley, M B

2008-03-26

The feasibility to coat large SNF/HLW containers with a structurally amorphous material (SAM) was demonstrated on sub-scale models fabricated from Type 316L stainless steel. The sub-scale model were coated with SAM 1651 material using kerosene high velocity oxygen fuel (HVOF) torch to thicknesses ranging from 1 mm to 2 mm. The process parameters such as standoff distance, oxygen flow, and kerosene flow, were optimized in order to improve the corrosion properties of the coatings. Testing in an electrochemical cell and long-term exposure to a salt spray environment were used to guide the selection of process parameters.

Theoretical explanation of spin-Hamiltonian parameters and local structure for the orthorhombic MnO2 -4 clusters in K2CrO4 : Mn6 + crystal

NASA Astrophysics Data System (ADS)

Wang, Ning; Xie, Linhua

2017-12-01

In this paper, the spin-Hamiltonian parameters (g factors gx, gy, gz and hyperfine structure constants A Ax, Ay, Az) and the absorption spectrum of K2CrO4 : Mn6 + crystal are theoretically explained by using the high-order perturbation theory, the double-spin-orbit-coupling model theory and the double-mechanism theory (the crystal field mechanism and the charge-transfer (CT) mechanism). The calculation results show that the contribution of the CT mechanism cannot be neglected for Mn6 + ions in orthorhombic clusters with the ground state ?.

An adaptive optimal control for smart structures based on the subspace tracking identification technique

NASA Astrophysics Data System (ADS)

Ripamonti, Francesco; Resta, Ferruccio; Borroni, Massimo; Cazzulani, Gabriele

2014-04-01

A new method for the real-time identification of mechanical system modal parameters is used in order to design different adaptive control logics aiming to reduce the vibrations in a carbon fiber plate smart structure. It is instrumented with three piezoelectric actuators, three accelerometers and three strain gauges. The real-time identification is based on a recursive subspace tracking algorithm whose outputs are elaborated by an ARMA model. A statistical approach is finally applied to choose the modal parameter correct values. These are given in input to model-based control logics such as a gain scheduling and an adaptive LQR control.

Nanodosimetric track structure in homogeneous extended beams.

PubMed

Conte, V; Moro, D; Colautti, P; Grosswendt, B

2015-09-01

Physical aspects of particle track structure are important in determining the induction of clustered damage in relevant subcellular structures like the DNA and higher-order genomic structures. The direct measurement of track-structure properties of ionising radiation is feasible today by counting the number of ionisations produced inside a small gas volume. In particular, the so-called track-nanodosimeter, installed at the TANDEM-ALPI accelerator complex of LNL, measures ionisation cluster-size distributions in a simulated subcellular structure of dimensions 20 nm, corresponding approximately to the diameter of the chromatin fibre. The target volume is irradiated by pencil beams of primary particles passing at specified impact parameter. To directly relate these measured track-structure data to radiobiological measurements performed in broad homogeneous particle beams, these data can be integrated over the impact parameter. This procedure was successfully applied to 240 MeV carbon ions and compared with Monte Carlo simulations for extended fields. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

On a fast calculation of structure factors at a subatomic resolution.

PubMed

Afonine, P V; Urzhumtsev, A

2004-01-01

In the last decade, the progress of protein crystallography allowed several protein structures to be solved at a resolution higher than 0.9 A. Such studies provide researchers with important new information reflecting very fine structural details. The signal from these details is very weak with respect to that corresponding to the whole structure. Its analysis requires high-quality data, which previously were available only for crystals of small molecules, and a high accuracy of calculations. The calculation of structure factors using direct formulae, traditional for 'small-molecule' crystallography, allows a relatively simple accuracy control. For macromolecular crystals, diffraction data sets at a subatomic resolution contain hundreds of thousands of reflections, and the number of parameters used to describe the corresponding models may reach the same order. Therefore, the direct way of calculating structure factors becomes very time expensive when applied to large molecules. These problems of high accuracy and computational efficiency require a re-examination of computer tools and algorithms. The calculation of model structure factors through an intermediate generation of an electron density [Sayre (1951). Acta Cryst. 4, 362-367; Ten Eyck (1977). Acta Cryst. A33, 486-492] may be much more computationally efficient, but contains some parameters (grid step, 'effective' atom radii etc.) whose influence on the accuracy of the calculation is not straightforward. At the same time, the choice of parameters within safety margins that largely ensure a sufficient accuracy may result in a significant loss of the CPU time, making it close to the time for the direct-formulae calculations. The impact of the different parameters on the computer efficiency of structure-factor calculation is studied. It is shown that an appropriate choice of these parameters allows the structure factors to be obtained with a high accuracy and in a significantly shorter time than that required when using the direct formulae. Practical algorithms for the optimal choice of the parameters are suggested.

Approximating Reflectance and Transmittance of Vegetation Using Multiple Spectral Invariants

NASA Astrophysics Data System (ADS)

Mottus, M.

2011-12-01

Canopy spectral invariants, eigenvalues of the radiative transfer equation and photon recollision probability are some of the new theoretical tools that have been applied in remote sensing of vegetation and atmosphere. The theoretical approach based on spectral invariants, informally also referred to as the p-theory, owns its attractivity to several factors. Firstly, it provides a rapid and physically-based way of describing canopy scattering. Secondly, the p-theory aims at parameterizing canopy structure in reflectance models using a simple and intuitive concept which can be applied at various structural levels, from shoot to tree crown. The theory has already been applied at scales from the molecular level to forest stands. The most important shortcoming of the p-theory lies in its inability to predict the directionality of scattering. The theory is currently based on only one physical parameter, the photon recollision probability p. It is evident that one parameter cannot contain enough information to reasonably predict the observed complex reflectance patterns produced by natural vegetation canopies. Without estimating scattering directionality, however, the theory cannot be compared with even the most simple (and well-tested) two-stream vegetation reflectance models. In this study, we evaluate the possibility to use additional parameters to fit the measured reflectance and transmittance of a vegetation stand. As a first step, the parameters are applied to separate canopy scattering into reflectance and transmittance. New parameters are introduced following the general approach of eigenvector expansion. Thus, the new parameters are coined higher-order spectral invariants. Calculation of higher-order invariants is based on separating first-order scattering from total scattering. Thus, the method explicitly accounts for different view geometries with different fractions of visible sunlit canopy (e.g., hot-spot). It additionally allows to produce different irradiation levels on leaf surfaces for direct and diffuse incidence, thus (in theory) allowing more accurate calculation of potential photosynthesis rates. Similarly to the p-theory, the use of multiple spectral invariants facilitates easy parametrization of canopy structure and scaling between different structural levels (leaf-shoot-stand). Spectral invariant-based remote sensing approaches are well suited for relatively large pixels even when no detailed ground truth information is available. In a case study, the theory of multiple spectral invariants was applied to measured canopy scattering. Spectral reflectance and transmittance measurements were carried out in gray alder (Alnus incana) plantation at Tartu Observatory, Estonia, in August 2006. The equations produced by the theory of spectral invariants were fitted to measured radiation fluxes. Preliminary results indicate that quantities with invariant-like behavior may indeed be used to approximate canopy scattering directionality.

Importance of dispersion and electron correlation in ab initio protein folding.

PubMed

He, Xiao; Fusti-Molnar, Laszlo; Cui, Guanglei; Merz, Kenneth M

2009-04-16

Dispersion is well-known to be important in biological systems, but the effect of electron correlation in such systems remains unclear. In order to assess the relationship between the structure of a protein and its electron correlation energy, we employed both full system Hartree-Fock (HF) and second-order Møller-Plesset perturbation (MP2) calculations in conjunction with the Polarizable Continuum Model (PCM) on the native structures of two proteins and their corresponding computer-generated decoy sets. Because of the expense of the MP2 calculation, we have utilized the fragment molecular orbital method (FMO) in this study. We show that the sum of the Hartree-Fock (HF) energy and force field (LJ6)-derived dispersion energy (HF + LJ6) is well correlated with the energies obtained using second-order Møller-Plesset perturbation (MP2) theory. In one of the two examples studied, the correlation energy as well as the empirical dispersive energy term was able to discriminate between native and decoy structures. On the other hand, for the second protein we studied, neither the correlation energy nor dispersion energy showed discrimination capabilities; however, the ab initio MP2 energy and the HF+LJ6 both ranked the native structure correctly. Furthermore, when we randomly scrambled the Lennard-Jones parameters, the correlation between the MP2 energy and the sum of the HF energy and dispersive energy (HF+LJ6) significantly drops, which indicates that the choice of Lennard-Jones parameters is important.

Possible higher order phase transition in large-N gauge theory at finite temperature

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

Nishimura, Hiromichi

2017-08-07

We analyze the phase structure of SU(¥) gauge theory at finite temperature using matrix models. Our basic assumption is that the effective potential is dominated by double-trace terms for the Polyakov loops. As a function of the temperature, a background field for the Polyakov loop, and a quartic coupling, it exhibits a universal structure: in the large portion of the parameter space, there is a continuous phase transition analogous to the third-order phase transition of Gross,Witten and Wadia, but the order of phase transition can be higher than third. We show that different confining potentials give rise to drastically differentmore » behavior of the eigenvalue density and the free energy. Therefore lattice simulations at large N could probe the order of phase transition and test our results. Critical« less

Breather solutions of a fourth-order nonlinear Schrödinger equation in the degenerate, soliton, and rogue wave limits

NASA Astrophysics Data System (ADS)

Chowdury, Amdad; Krolikowski, Wieslaw; Akhmediev, N.

2017-10-01

We present one- and two-breather solutions of the fourth-order nonlinear Schrödinger equation. With several parameters to play with, the solution may take a variety of forms. We consider most of these cases including the general form and limiting cases when the modulation frequencies are 0 or coincide. The zero-frequency limit produces a combination of breather-soliton structures on a constant background. The case of equal modulation frequencies produces a degenerate solution that requires a special technique for deriving. A zero-frequency limit of this degenerate solution produces a rational second-order rogue wave solution with a stretching factor involved. Taking, in addition, the zero limit of the stretching factor transforms the second-order rogue waves into a soliton. Adding a differential shift in the degenerate solution results in structural changes in the wave profile. Moreover, the zero-frequency limit of the degenerate solution with differential shift results in a rogue wave triplet. The zero limit of the stretching factor in this solution, in turn, transforms the triplet into a singlet plus a low-amplitude soliton on the background. A large value of the differential shift parameter converts the triplet into a pure singlet.

Breather solutions of a fourth-order nonlinear Schrödinger equation in the degenerate, soliton, and rogue wave limits.

PubMed

Chowdury, Amdad; Krolikowski, Wieslaw; Akhmediev, N

2017-10-01

We present one- and two-breather solutions of the fourth-order nonlinear Schrödinger equation. With several parameters to play with, the solution may take a variety of forms. We consider most of these cases including the general form and limiting cases when the modulation frequencies are 0 or coincide. The zero-frequency limit produces a combination of breather-soliton structures on a constant background. The case of equal modulation frequencies produces a degenerate solution that requires a special technique for deriving. A zero-frequency limit of this degenerate solution produces a rational second-order rogue wave solution with a stretching factor involved. Taking, in addition, the zero limit of the stretching factor transforms the second-order rogue waves into a soliton. Adding a differential shift in the degenerate solution results in structural changes in the wave profile. Moreover, the zero-frequency limit of the degenerate solution with differential shift results in a rogue wave triplet. The zero limit of the stretching factor in this solution, in turn, transforms the triplet into a singlet plus a low-amplitude soliton on the background. A large value of the differential shift parameter converts the triplet into a pure singlet.

Higher Order Analysis of Turbulent Changes Found in the ELF Range Electric Field Plasma Before Major Earthquakes

NASA Astrophysics Data System (ADS)

Kosciesza, M.; Blecki, J. S.; Parrot, M.

2014-12-01

We report the structure function analysis of changes found in electric field in the ELF range plasma turbulence registered in the ionosphere over epicenter region of major earthquakes with depth less than 40 km that took place during 6.5 years of the scientific mission of the DEMETER satellite. We compare the data for the earthquakes for which we found turbulence with events without any turbulent changes. The structure functions were calculated also for the Polar CUSP region and equatorial spread F region. Basic studies of the turbulent processes were conducted with use of higher order spectra and higher order statistics. The structure function analysis was performed to locate and check if there are intermittent behaviors in the ionospheres plasma over epicenter region of the earthquakes. These registrations are correlated with the plasma parameters measured onboard DEMETER satellite and with geomagnetic indices.

Two-dimensional melting of colloids with long-range attractive interactions.

PubMed

Du, Di; Doxastakis, Manolis; Hilou, Elaa; Biswal, Sibani Lisa

2017-02-22

The solid-liquid melting transition in a two-dimensional (2-D) attractive colloidal system is visualized using superparamagnetic colloids that interact through a long-range isotropic attractive interaction potential, which is induced using a high-frequency rotating magnetic field. Various experiments, supported by Monte Carlo simulations, are carried out over a range of interaction potentials and densities to determine structure factors, Lindermann parameters, and translational and orientational order parameters. The system shows a first-order solid-liquid melting transition. Simulations and experiments suggest that dislocations and disclinations simultaneously unbind during melting. This is in direct contrast with reports of 2-D melting of paramagnetic particles that interact with a repulsive interaction potential.

Relativistic stars in degenerate higher-order scalar-tensor theories after GW170817

NASA Astrophysics Data System (ADS)

Kobayashi, Tsutomu; Hiramatsu, Takashi

2018-05-01

We study relativistic stars in degenerate higher-order scalar-tensor theories that evade the constraint on the speed of gravitational waves imposed by GW170817. It is shown that the exterior metric is given by the usual Schwarzschild solution if the lower order Horndeski terms are ignored in the Lagrangian and a shift symmetry is assumed. However, this class of theories exhibits partial breaking of Vainshtein screening in the stellar interior and thus modifies the structure of a star. Employing a simple concrete model, we show that for high-density stars the mass-radius relation is altered significantly even if the parameters are chosen so that only a tiny correction is expected in the Newtonian regime. We also find that, depending on the parameters, there is a maximum central density above which solutions cease to exist.

Naive Physics, Event Perception, Lexical Semantics, and Language Acquisition

DTIC Science & Technology

1993-04-01

settings within a framework of universal grammar. His central claim is that children use primarily unembedded material as evidence for the parameter...differentiate embedded from unembedded material. Deriving such structural information requires that the learner determine constituent order prior io ot her

Constraining models of f(R) gravity with Planck and WiggleZ power spectrum data

NASA Astrophysics Data System (ADS)

Dossett, Jason; Hu, Bin; Parkinson, David

2014-03-01

In order to explain cosmic acceleration without invoking ``dark'' physics, we consider f(R) modified gravity models, which replace the standard Einstein-Hilbert action in General Relativity with a higher derivative theory. We use data from the WiggleZ Dark Energy survey to probe the formation of structure on large scales which can place tight constraints on these models. We combine the large-scale structure data with measurements of the cosmic microwave background from the Planck surveyor. After parameterizing the modification of the action using the Compton wavelength parameter B0, we constrain this parameter using ISiTGR, assuming an initial non-informative log prior probability distribution of this cross-over scale. We find that the addition of the WiggleZ power spectrum provides the tightest constraints to date on B0 by an order of magnitude, giving log10(B0) < -4.07 at 95% confidence limit. Finally, we test whether the effect of adding the lensing amplitude ALens and the sum of the neutrino mass ∑mν is able to reconcile current tensions present in these parameters, but find f(R) gravity an inadequate explanation.

Exploratory Movement Generates Higher-Order Information That Is Sufficient for Accurate Perception of Scaled Egocentric Distance

PubMed Central

Mantel, Bruno; Stoffregen, Thomas A.; Campbell, Alain; Bardy, Benoît G.

2015-01-01

Body movement influences the structure of multiple forms of ambient energy, including optics and gravito-inertial force. Some researchers have argued that egocentric distance is derived from inferential integration of visual and non-visual stimulation. We suggest that accurate information about egocentric distance exists in perceptual stimulation as higher-order patterns that extend across optics and inertia. We formalize a pattern that specifies the egocentric distance of a stationary object across higher-order relations between optics and inertia. This higher-order parameter is created by self-generated movement of the perceiver in inertial space relative to the illuminated environment. For this reason, we placed minimal restrictions on the exploratory movements of our participants. We asked whether humans can detect and use the information available in this higher-order pattern. Participants judged whether a virtual object was within reach. We manipulated relations between body movement and the ambient structure of optics and inertia. Judgments were precise and accurate when the higher-order optical-inertial parameter was available. When only optic flow was available, judgments were poor. Our results reveal that participants perceived egocentric distance from the higher-order, optical-inertial consequences of their own exploratory activity. Analysis of participants’ movement trajectories revealed that self-selected movements were complex, and tended to optimize availability of the optical-inertial pattern that specifies egocentric distance. We argue that accurate information about egocentric distance exists in higher-order patterns of ambient energy, that self-generated movement can generate these higher-order patterns, and that these patterns can be detected and used to support perception of egocentric distance that is precise and accurate. PMID:25856410

Development of a second order closure model for computation of turbulent diffusion flames

NASA Technical Reports Server (NTRS)

Varma, A. K.; Donaldson, C. D.

1974-01-01

A typical eddy box model for the second-order closure of turbulent, multispecies, reacting flows developed. The model structure was quite general and was valid for an arbitrary number of species. For the case of a reaction involving three species, the nine model parameters were determined from equations for nine independent first- and second-order correlations. The model enabled calculation of any higher-order correlation involving mass fractions, temperatures, and reaction rates in terms of first- and second-order correlations. Model predictions for the reaction rate were in very good agreement with exact solutions of the reaction rate equations for a number of assumed flow distributions.

Compact perturbative expressions for neutrino oscillations in matter

DOE PAGES

Denton, Peter B.; Minakata, Hisakazu; Parke, Stephen J.

2016-06-08

We further develop and extend a recent perturbative framework for neutrino oscillations in uniform matter density so that the resulting oscillation probabilities are accurate for the complete matter potential versus baseline divided by neutrino energy plane. This extension also gives the exact oscillation probabilities in vacuum for all values of baseline divided by neutrino energy. The expansion parameter used is related to the ratio of the solar to the atmosphericmore » $$\\Delta m^2$$ scales but with a unique choice of the atmospheric $$\\Delta m^2$$ such that certain first-order effects are taken into account in the zeroth-order Hamiltonian. Using a mixing matrix formulation, this framework has the exceptional feature that the neutrino oscillation probability in matter has the same structure as in vacuum, to all orders in the expansion parameter. It also contains all orders in the matter potential and $$\\sin\\theta_{13}$$. It facilitates immediate physical interpretation of the analytic results, and makes the expressions for the neutrino oscillation probabilities extremely compact and very accurate even at zeroth order in our perturbative expansion. Furthermore, the first and second order results are also given which improve the precision by approximately two or more orders of magnitude per perturbative order.« less

Modulational instability and higher-order rogue waves with parameters modulation in a coupled integrable AB system via the generalized Darboux transformation.

PubMed

Wen, Xiao-Yong; Yan, Zhenya

2015-12-01

We study higher-order rogue wave (RW) solutions of the coupled integrable dispersive AB system (also called Pedlosky system), which describes the evolution of wave-packets in a marginally stable or unstable baroclinic shear flow in geophysical fluids. We propose its continuous-wave (CW) solutions and existent conditions for their modulation instability to form the rogue waves. A new generalized N-fold Darboux transformation (DT) is proposed in terms of the Taylor series expansion for the spectral parameter in the Darboux matrix and its limit procedure and applied to the CW solutions to generate multi-rogue wave solutions of the coupled AB system, which satisfy the general compatibility condition. The dynamical behaviors of these higher-order rogue wave solutions demonstrate both strong and weak interactions by modulating parameters, in which some weak interactions can generate the abundant triangle, pentagon structures, etc. Particularly, the trajectories of motion of peaks and depressions of profiles of the first-order RWs are explicitly analyzed. The generalized DT method used in this paper can be extended to other nonlinear integrable systems. These results may be useful for understanding the corresponding rogue-wave phenomena in fluid mechanics and related fields.

Characterizing hydrophobicity at the nanoscale: a molecular dynamics simulation study.

PubMed

Bandyopadhyay, Dibyendu; Choudhury, Niharendu

2012-06-14

We use molecular dynamics (MD) simulations of water near nanoscopic surfaces to characterize hydrophobic solute-water interfaces. By using nanoscopic paraffin like plates as model solutes, MD simulations in isothermal-isobaric ensemble have been employed to identify characteristic features of such an interface. Enhanced water correlation, density fluctuations, and position dependent compressibility apart from surface specific hydrogen bond distribution and molecular orientations have been identified as characteristic features of such interfaces. Tetrahedral order parameter that quantifies the degree of tetrahedrality in the water structure and an orientational order parameter, which quantifies the orientational preferences of the second solvation shell water around a central water molecule, have also been calculated as a function of distance from the plate surface. In the vicinity of the surface these two order parameters too show considerable sensitivity to the surface hydrophobicity. The potential of mean force (PMF) between water and the surface as a function of the distance from the surface has also been analyzed in terms of direct interaction and induced contribution, which shows unusual effect of plate hydrophobicity on the solvent induced PMF. In order to investigate hydrophobic nature of these plates, we have also investigated interplate dewetting when two such plates are immersed in water.

Giant enhancement of second harmonic generation in nonlinear photonic crystals with distributed Bragg reflector mirrors.

PubMed

Ren, Ming-Liang; Li, Zhi-Yuan

2009-08-17

We theoretically investigate second harmonic generation (SHG) in one-dimensional multilayer nonlinear photonic crystal (NPC) structures with distributed Bragg reflector (DBR) as mirrors. The NPC structures have periodic modulation on both the linear and second-order susceptibility. Three major physical mechanisms, quasi-phase matching (QPM) effect, slow light effect at photonic band gap edges, and cavity effect induced by DBR mirrors can be harnessed to enhance SHG. Selection of appropriate structural parameters can facilitate coexistence of these mechanisms to act collectively and constructively to create very high SHG conversion efficiency with an enhancement by up to seven orders of magnitude compared with the ordinary NPC where only QPM works. (c) 2009 Optical Society of America

A split-beam probe-pump-probe scheme for femtosecond time resolved protein X-ray crystallography

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

van Thor, Jasper J.; Madsen, Anders

In order to exploit the femtosecond pulse duration of X-ray Free-Electron Lasers (XFEL) operating in the hard X-ray regime for ultrafast time-resolved protein crystallography experiments, critical parameters that determine the crystallographic signal-to-noise (I/σI) must be addressed. For single-crystal studies under low absorbed dose conditions, it has been shown that the intrinsic pulse intensity stability as well as mode structure and jitter of this structure, significantly affect the crystallographic signal-to-noise. Here, geometrical parameters are theoretically explored for a three-beam scheme: X-ray probe, optical pump, X-ray probe (or “probe-pump-probe”) which will allow experimental determination of the photo-induced structure factor amplitude differences, ΔF,more » in a ratiometric manner, thereby internally referencing the intensity noise of the XFEL source. In addition to a non-collinear split-beam geometry which separates un-pumped and pumped diffraction patterns on an area detector, applying an additional convergence angle to both beams by focusing leads to integration over mosaic blocks in the case of well-ordered stationary protein crystals. Ray-tracing X-ray diffraction simulations are performed for an example using photoactive yellow protein crystals in order to explore the geometrical design parameters which would be needed. The specifications for an X-ray split and delay instrument that implements both an offset angle and focused beams are discussed, for implementation of a probe-pump-probe scheme at the European XFEL. We discuss possible extension of single crystal studies to serial femtosecond crystallography, particularly in view of the expected X-ray damage and ablation due to the first probe pulse.« less

A split-beam probe-pump-probe scheme for femtosecond time resolved protein X-ray crystallography

DOE PAGES

van Thor, Jasper J.; Madsen, Anders

2015-01-01

In order to exploit the femtosecond pulse duration of X-ray Free-Electron Lasers (XFEL) operating in the hard X-ray regime for ultrafast time-resolved protein crystallography experiments, critical parameters that determine the crystallographic signal-to-noise (I/σI) must be addressed. For single-crystal studies under low absorbed dose conditions, it has been shown that the intrinsic pulse intensity stability as well as mode structure and jitter of this structure, significantly affect the crystallographic signal-to-noise. Here, geometrical parameters are theoretically explored for a three-beam scheme: X-ray probe, optical pump, X-ray probe (or “probe-pump-probe”) which will allow experimental determination of the photo-induced structure factor amplitude differences, ΔF,more » in a ratiometric manner, thereby internally referencing the intensity noise of the XFEL source. In addition to a non-collinear split-beam geometry which separates un-pumped and pumped diffraction patterns on an area detector, applying an additional convergence angle to both beams by focusing leads to integration over mosaic blocks in the case of well-ordered stationary protein crystals. Ray-tracing X-ray diffraction simulations are performed for an example using photoactive yellow protein crystals in order to explore the geometrical design parameters which would be needed. The specifications for an X-ray split and delay instrument that implements both an offset angle and focused beams are discussed, for implementation of a probe-pump-probe scheme at the European XFEL. We discuss possible extension of single crystal studies to serial femtosecond crystallography, particularly in view of the expected X-ray damage and ablation due to the first probe pulse.« less

A split-beam probe-pump-probe scheme for femtosecond time resolved protein X-ray crystallography

PubMed Central

van Thor, Jasper J.; Madsen, Anders

2015-01-01

In order to exploit the femtosecond pulse duration of X-ray Free-Electron Lasers (XFEL) operating in the hard X-ray regime for ultrafast time-resolved protein crystallography experiments, critical parameters that determine the crystallographic signal-to-noise (I/σI) must be addressed. For single-crystal studies under low absorbed dose conditions, it has been shown that the intrinsic pulse intensity stability as well as mode structure and jitter of this structure, significantly affect the crystallographic signal-to-noise. Here, geometrical parameters are theoretically explored for a three-beam scheme: X-ray probe, optical pump, X-ray probe (or “probe-pump-probe”) which will allow experimental determination of the photo-induced structure factor amplitude differences, ΔF, in a ratiometric manner, thereby internally referencing the intensity noise of the XFEL source. In addition to a non-collinear split-beam geometry which separates un-pumped and pumped diffraction patterns on an area detector, applying an additional convergence angle to both beams by focusing leads to integration over mosaic blocks in the case of well-ordered stationary protein crystals. Ray-tracing X-ray diffraction simulations are performed for an example using photoactive yellow protein crystals in order to explore the geometrical design parameters which would be needed. The specifications for an X-ray split and delay instrument that implements both an offset angle and focused beams are discussed, for implementation of a probe-pump-probe scheme at the European XFEL. We discuss possible extension of single crystal studies to serial femtosecond crystallography, particularly in view of the expected X-ray damage and ablation due to the first probe pulse. PMID:26798786

The influence of porosity and structural parameters on different kinds of gas hydrate dissociation

PubMed Central

Misyura, S. Y.

2016-01-01

Methane hydrate dissociation at negative temperatures was studied experimentally for different artificial and natural samples, differing by macro- and micro-structural parameters. Four characteristic dissociation types are discussed in the paper. The internal kinetics of artificial granule gas hydrates and clathrate hydrates in coal is dependent on the porosity, defectiveness and gas filtration rate. The density of pores distribution in the crust of formed ice decreases by the several orders of magnitude and this change significantly the rate of decay. Existing models for describing dissociation at negative temperatures do not take into account the structural parameters of samples. The dissociation is regulated by internal physical processes that must be considered in the simulation. Non-isothermal dissociation with constant external heat flux was simulated numerically. The dissociation is simulated with consideration of heat and mass transfer, kinetics of phase transformation and gas filtering through a porous medium of granules for the negative temperatures. It is shown that the gas hydrate dissociation in the presence of mainly microporous structures is fundamentally different from the disintegration of gas hydrates containing meso and macropores. PMID:27445113

Correlations Between Structural and Magnetic Properties of Co2 FeSi Heusler-Alloy Thin Films

NASA Astrophysics Data System (ADS)

Zhu, Weihua; Wu, Di; Zhao, Bingcheng; Zhu, Zhendong; Yang, Xiaodi; Zhang, Zongzhi; Jin, Q. Y.

2017-09-01

The structural and magnetic properties are the most important parameters for practical applications of Co-based Heusler alloys. The correlations between the crystallization degree, chemical order, magnetic coercivity, saturation magnetization (MS ), and in-plane magnetic anisotropies are systematically investigated for Co2FeSi (CFS) films fabricated at different temperatures (TS ). XRD shows that the CFS layer changes progressively from a disordered crystal structure into a chemically disordered A 2 structure and further into a chemically ordered B 2 and even L 21 structures when increasing TS up to 480 °C . Meanwhile, the static angular remanence magnetization curves show a clear transition of magnetic anisotropy from twofold to fourfold symmetry, due to the competition effect between the uniaxial anisotropy field HU and biaxial anisotropy field HB . The HU value is found to be weakly dependent on TS , while HB shows a continuous enhancement at TS>300 °C , implying that the enhancement of the L 21 ordering degree would not weaken the biaxial anisotropy. The varying trend of HB is similar to MS , which can be respectively attributed to the improved crystal structure and chemical order. The anisotropic fields and their variation behaviors determined by a vibrating sample magnetometer are highly consistent with the results by a time-resolved magneto-optical Kerr effect study. Our findings provide a better understanding of the structural ordering and magnetic anisotropy, which will be helpful for designing advanced spintronic devices.

Air-gun signature modelling considering the influence of mechanical structure factors

NASA Astrophysics Data System (ADS)

Li, Guofa; Liu, Zhao; Wang, Jianhua; Cao, Mingqiang

2014-04-01

In marine seismic prospecting, as the air-gun array is usually composed of different types of air-guns, the signature modelling of different air-guns is particularly important to the array design. Different types of air-guns have different mechanical structures, which directly or indirectly affect the signatures. In order to simulate the influence of the mechanical structure, five parameters—the throttling constant, throttling power law exponent, mass release efficiency, fluid viscosity and heat transfer coefficient—are used in signature modelling. Through minimizing the energy relative error between the simulated and the measured signatures by the simulated annealing method, the five optimal parameters can be estimated. The method is tested in a field experiment, and the consistency between the simulated and the measured signatures is improved with the optimal parameters.

First-and Second-Order Displacement Transfer Functions for Structural Shape Calculations Using Analytically Predicted Surface Strains

NASA Technical Reports Server (NTRS)

Ko, William L.; Fleischer, Van Tran

2012-01-01

New first- and second-order displacement transfer functions have been developed for deformed shape calculations of nonuniform cross-sectional beam structures such as aircraft wings. The displacement transfer functions are expressed explicitly in terms of beam geometrical parameters and surface strains (uniaxial bending strains) obtained at equally spaced strain stations along the surface of the beam structure. By inputting the measured or analytically calculated surface strains into the displacement transfer functions, one could calculate local slopes, deflections, and cross-sectional twist angles of the nonuniform beam structure for mapping the overall structural deformed shapes for visual display. The accuracy of deformed shape calculations by the first- and second-order displacement transfer functions are determined by comparing these values to the analytically predicted values obtained from finite element analyses. This comparison shows that the new displacement transfer functions could quite accurately calculate the deformed shapes of tapered cantilever tubular beams with different tapered angles. The accuracy of the present displacement transfer functions also are compared to those of the previously developed displacement transfer functions.

Study of Cr/Sc-based multilayer reflecting mirrors using soft x-ray reflectivity and standing wave-enhanced x-ray fluorescence

NASA Astrophysics Data System (ADS)

Wu, Meiyi; Burcklen, Catherine; André, Jean-Michel; Guen, Karine Le; Giglia, Angelo; Koshmak, Konstantin; Nannarone, Stefano; Bridou, Françoise; Meltchakov, Evgueni; Rossi, Sébastien de; Delmotte, Franck; Jonnard, Philippe

2017-11-01

We study Cr/Sc-based multilayer mirrors designed to work in the water window range using hard and soft x-ray reflectivity as well as x-ray fluorescence enhanced by standing waves. Samples differ by the elemental composition of the stack, the thickness of each layer, and the order of deposition. This paper mainly consists of two parts. In the first part, the optical performances of different Cr/Sc-based multilayers are reported, and in the second part, we extend further the characterization of the structural parameters of the multilayers, which can be extracted by comparing the experimental data with simulations. The methodology is detailed in the case of Cr/B4C/Sc sample for which a three-layer model is used. Structural parameters determined by fitting reflectivity curve are then introduced as fixed parameters to plot the x-ray standing wave curve, to compare with the experiment, and confirm the determined structure of the stack.

Crystal structures of the ionic conductors Bi{sub 46}M{sub 8}O{sub 89} (M=P, V) related to the fluorite-type structure

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

Darriet, J.; Launay, J.C.; Zuniga, F.J.

2005-06-15

The crystal structures of the two oxides Bi{sub 46}M{sub 8}O{sub 89} (M=P, V) have been solved from single crystals X-ray data at room temperature. Bi{sub 46}P{sub 8}O{sub 89} crystallizes in the monoclinic symmetry (space group C2/m) with the cell parameters a=19.6073(4)A, b=11.4181(4)A, c=21.1119(4)A and {beta}=112.14(3){sup o}. The symmetry of Bi{sub 46}V{sub 8}O{sub 89} is also monoclinic but the space group is P2{sub 1}/c with the unit-cell parameters: a=20.0100(4)A, b=11.6445(4)A, c=20.4136(4)A and {beta}=107.27(3){sup o}. Both structures derive from an oxygen deficient fluorite-type structure where the Bi and M cations (M=P, V) are ordered in the framework. The structures are characterised bymore » isolated MO{sub 4} tetrahedra (M=P, V) which contradicts the previous results. The difference between the two structures is only due to a different order of the M atoms (M=P, V) in the fluorite-type superstructure. It will be shown that some oxygen sites are partially occupied in both structures which can explain the ion conduction properties of these phases. A structural building principle will be proposed that can explain the large domain of solid solution related to the fluorite-type observed in both systems.« less

Atomic approximation to the projection on electronic states in the Douglas-Kroll-Hess approach to the relativistic Kohn-Sham method.

PubMed

Matveev, Alexei V; Rösch, Notker

2008-06-28

We suggest an approximate relativistic model for economical all-electron calculations on molecular systems that exploits an atomic ansatz for the relativistic projection transformation. With such a choice, the projection transformation matrix is by definition both transferable and independent of the geometry. The formulation is flexible with regard to the level at which the projection transformation is approximated; we employ the free-particle Foldy-Wouthuysen and the second-order Douglas-Kroll-Hess variants. The (atomic) infinite-order decoupling scheme shows little effect on structural parameters in scalar-relativistic calculations; also, the use of a screened nuclear potential in the definition of the projection transformation shows hardly any effect in the context of the present work. Applications to structural and energetic parameters of various systems (diatomics AuH, AuCl, and Au(2), two structural isomers of Ir(4), and uranyl dication UO(2) (2+) solvated by 3-6 water ligands) show that the atomic approximation to the conventional second-order Douglas-Kroll-Hess projection (ADKH) transformation yields highly accurate results at substantial computational savings, in particular, when calculating energy derivatives of larger systems. The size-dependence of the intrinsic error of the ADKH method in extended systems of heavy elements is analyzed for the atomization energies of Pd(n) clusters (n

Defect Structure of Beta NiAl Using the BFS Method for Alloys

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Amador, Carlos; Ferrante, John; Noebe, Ronald D.

1996-01-01

The semiempirical BFS method for alloys is generalized by replacing experimental input with first-principles results thus allowing for the study of complex systems. In order to examine trends and behavior of a system in the vicinity of a given point of the phase diagram a search procedure based on a sampling of selected configurations is employed. This new approach is applied to the study of the beta phase of the Ni-Al system, which exists over a range of composition from 45-60 at.% Ni. This methodology results in a straightforward and economical way of reproducing and understanding the basic features of this system. At the stoichiometric composition, NiAl should exist in a perfectly ordered B2 structure. Ni-rich alloys are characterized by antisite point defects (with Ni atoms in the Al sites) with a decrease in lattice parameters. On the Al-rich side of stoichiometry there is a steep decrease in lattice parameter and density with increasing Al content. The presence of vacancies in Ni sites would explain such behavior. Recent X-ray diffraction experiments suggest a richer structure: the evidence, while strongly favoring the presence of vacancies in Ni sites, also suggests the possibility of some vacancies in Al sites in a 3:1 ratio. Moreover, local ordering of vacant sites may be preferred over a random distribution of individual point defects.

On the plasmonic properties of a symmetry-breaking silver nanoring structure

NASA Astrophysics Data System (ADS)

Jiang, Bozhi; Sun, Cheng

2018-07-01

This work reports on a study regarding the plasmonic properties of a symmetry-breaking silver nanoring structure, in the wavelength range of 0.6-4.5 μm. A broken silver ring with a certain angle, as well as a full ring composed of silver and other metallic/dielectric materials, are proposed. The extinction efficiencies of the nanostructure are numerically calculated with several parameters being varied, including the broken angle, the inner and outer radii, and the thickness of the broken ring, as well as the material in the composite full ring. Multiple plasmonic resonances are observed in the extinction efficiency curves, which are attributed to the quadrupolar, octupolar, and hexadecapolar resonance modes that are revealed by the electric field distributions. The results demonstrate that the high-order modes can be altered, by varying the value of the broken angle of the ring. It is also illustrated that the resonance wavelength and the full width at half maximum of certain high-order plasmonic resonance peaks can be tuned in the wavelength range studied, by adjusting the values of the geometrical parameters of the nanoring. The plasmonic characteristics of the symmetry-breaking nanoring structure revealed in this study, provide a great platform for the designs of plasmonic devices utilizing the high-order plasmonic resonances. Besides, it is also proposed a scheme to switch the device between the multi-wavelength and single-wavelength modes.

The Effect of Internal Gravity Waves on Fluctuations in Meteorological Parameters of the Atmospheric Boundary Layer

NASA Astrophysics Data System (ADS)

Zaitseva, D. V.; Kallistratova, M. A.; Lyulyukin, V. S.; Kouznetsov, R. D.; Kuznetsov, D. D.

2018-03-01

Variations in the intensity of turbulence during wave activity in the stable atmospheric boundary layer over a homogeneous steppe surface have been analyzed. Eight wave activity episodes recorded with a Doppler sodar in August 2015 at the Tsimlyansk Scientific Station of the Obukhov Institute of Atmospheric Physics have been studied. These episodes include seven trains of Kelvin-Helmholtz waves and one train of buoyancy waves. Variations in the rms deviation of the vertical wind-velocity component, the temperature structure parameter, and vertical heat and momentum fluxes have been estimated for each episode of wave activity. It has been found that Kelvin-Helmholtz waves slightly affect the intensity of turbulence, while buoyancy waves cause the temperature structure parameter and the vertical fluxes to increase by more than an order of magnitude.

MICROBIAL COMMUNITY STRUCTURE IN A SHALLOW HYDROCARBON-CONTAMINATED AQUIFER ASSOCIATED WITH HIGH ELECTRICAL CONDUCTIVITY

EPA Science Inventory

Little is known about the complex interactions between microbial communities and electrical properties in contaminated aquifers. In order to investigate possible connections between these parameters a study was undertaken to investigate the hypothesis that the degradation of hydr...

Classical r matrix of the su(2 vertical bar 2) super Yang-Mills spin chain

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

Torrielli, Alessandro

2007-05-15

In this note we straightforwardly derive and make use of the quantum R matrix for the su(2 vertical bar 2) super Yang-Mills spin chain in the manifest su(1 vertical bar 2)-invariant formulation, which solves the standard quantum Yang-Baxter equation, in order to obtain the correspondent (undressed) classical r matrix from the first order expansion in the 'deformation' parameter 2{pi}/{radical}({lambda}) and check that this last solves the standard classical Yang-Baxter equation. We analyze its bialgebra structure, its dependence on the spectral parameters, and its pole structure. We notice that it still preserves an su(1 vertical bar 2) subalgebra, thereby admitting anmore » expression in terms of a combination of projectors, which spans only a subspace of su(1 vertical bar 2)xsu(1 vertical bar 2). We study the residue at its simple pole at the origin and comment on the applicability of the classical Belavin-Drinfeld type of analysis.« less

Multiverse understanding of cosmological coincidences

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

Bousso, Raphael; Hall, Lawrence J.; Nomura, Yasunori

2009-09-15

There is a deep cosmological mystery: although dependent on very different underlying physics, the time scales of structure formation, of galaxy cooling (both radiatively and against the CMB), and of vacuum domination do not differ by many orders of magnitude, but are all comparable to the present age of the universe. By scanning four landscape parameters simultaneously, we show that this quadruple coincidence is resolved. We assume only that the statistical distribution of parameter values in the multiverse grows towards certain catastrophic boundaries we identify, across which there are drastic regime changes. We find order-of-magnitude predictions for the cosmological constant,more » the primordial density contrast, the temperature at matter-radiation equality, the typical galaxy mass, and the age of the universe, in terms of the fine structure constant and the electron, proton and Planck masses. Our approach permits a systematic evaluation of measure proposals; with the causal patch measure, we find no runaway of the primordial density contrast and the cosmological constant to large values.« less

Theoretical study on the molecular structure and vibrational properties, NBO and HOMO-LUMO analysis of the POX3 (X = F, Cl, Br, I) series of molecules

NASA Astrophysics Data System (ADS)

Galván, Jorge E.; Gil, Diego M.; Lanús, Hernán E.; Altabef, Aida Ben

2015-02-01

The fourth member of the series of compounds of the type POX3 with X = I was synthesized and characterized by infrared spectroscopy. The geometrical parameters and vibrational properties of POX3 (X = F, Cl, Br, I) molecules were investigated theoretically by means DFT and ab initio methods. Available geometrical and vibrational data were used together with theoretical calculations in order to obtain a set of scaled force constants. The observed trends in geometrical parameters are analyzed and compared with those obtained in a previous work for the VOX3 (X = F, Cl, Br, I) series of compounds. NBO analysis was performed in order to know the hyper-conjugative interactions that favor one structure over another. The molecular properties such as ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, softness and global electrophilicity index have been deduced from HOMO-LUMO analysis.

Next-to-next-to-leading order fits to CCFR'97 xF3 data and infrared renormalons

NASA Astrophysics Data System (ADS)

Kataev, A. L.; Parente, G.; Sidorov, A. V.

2003-08-01

We briefly summarize the outcome of our recent improved fits to the experimental data of CCFR collaboration for xF3 structure function of nuN deep-inelastic scattering at the next-to-next-to-leading order. Special attention is paid to the extraction of alphas(MZ) and the parameter of the infrared renormalon model for 1/Q2-correction at different orders of the perturbation theory. The results can be of interest for planning similar studies using possible future data of Neutrino Factories.

Computational Benefits Using an Advanced Concatenation Scheme Based on Reduced Order Models for RF Structures

NASA Astrophysics Data System (ADS)

Heller, Johann; Flisgen, Thomas; van Rienen, Ursula

The computation of electromagnetic fields and parameters derived thereof for lossless radio frequency (RF) structures filled with isotropic media is an important task for the design and operation of particle accelerators. Unfortunately, these computations are often highly demanding with regard to computational effort. The entire computational demand of the problem can be reduced using decomposition schemes in order to solve the field problems on standard workstations. This paper presents one of the first detailed comparisons between the recently proposed state-space concatenation approach (SSC) and a direct computation for an accelerator cavity with coupler-elements that break the rotational symmetry.

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

Flammia, Steven T.; Hamma, Alioscia; Hughes, Taylor L.

We generalize the topological entanglement entropy to a family of topological Renyi entropies parametrized by a parameter alpha, in an attempt to find new invariants for distinguishing topologically ordered phases. We show that, surprisingly, all topological Renyi entropies are the same, independent of alpha for all nonchiral topological phases. This independence shows that topologically ordered ground-state wave functions have reduced density matrices with a certain simple structure, and no additional universal information can be extracted from the entanglement spectrum.

Applicability of superelastic materials in seismic protection systems: a parametric study of performance in isolation of structures

NASA Astrophysics Data System (ADS)

Soul, H.; Yawny, A.

2017-08-01

The dynamic response to different seismic inputs of an isolated structure disposed on a sliding layer and connected to the ground with a superelastic NiTi device was analyzed. The device allows wires of NiTi to be mechanically cycled by supporting externally applied tension/compression forces exploiting both dissipative and self-centering capabilities associated with superelasticity. Simulations were carried out modifying the wires length and the structural mass. Both parameters were varied over two orders of magnitude with the aim of evaluating the type of response, the mitigation level that can be accomplished and the combination of parameters resulting in an optimal response. Results indicate that the proposed device is suitable for seismic protection of isolated structures and it is demonstrated that the protective action is more related with the restraining and self-centering properties of the NiTi superelastic wires than with its damping capacity.

Structural Damage Detection Using Virtual Passive Controllers

NASA Technical Reports Server (NTRS)

Lew, Jiann-Shiun; Juang, Jer-Nan

2001-01-01

This paper presents novel approaches for structural damage detection which uses the virtual passive controllers attached to structures, where passive controllers are energy dissipative devices and thus guarantee the closed-loop stability. The use of the identified parameters of various closed-loop systems can solve the problem that reliable identified parameters, such as natural frequencies of the open-loop system may not provide enough information for damage detection. Only a small number of sensors are required for the proposed approaches. The identified natural frequencies, which are generally much less sensitive to noise and more reliable than the identified natural frequencies, are used for damage detection. Two damage detection techniques are presented. One technique is based on the structures with direct output feedback controllers while the other technique uses the second-order dynamic feedback controllers. A least-squares technique, which is based on the sensitivity of natural frequencies to damage variables, is used for accurately identifying the damage variables.

Structural Technology Evaluation and Analysis Program (STEAP). Delivery Order 0045: Progressive Failure Analysis of Translaminar Reinforced Composite Structures

DTIC Science & Technology

2011-11-01

Approved for public release; distribution unlimited. See additional restrictions described on inside pages STINFO COPY AIR...pin density, diameter and length are some of the parameters related to the effectiveness of z-pins for increasing the delamination resistance...has received considerable attention in recent years due to increased use of composite materials in aerospace and related industries. Mainly in the

The fast and accurate 3D-face scanning technology based on laser triangle sensors

NASA Astrophysics Data System (ADS)

Wang, Jinjiang; Chang, Tianyu; Ge, Baozhen; Tian, Qingguo; Chen, Yang; Kong, Bin

2013-08-01

A laser triangle scanning method and the structure of 3D-face measurement system were introduced. In presented system, a liner laser source was selected as an optical indicated signal in order to scanning a line one times. The CCD image sensor was used to capture image of the laser line modulated by human face. The system parameters were obtained by system calibrated calculated. The lens parameters of image part of were calibrated with machine visual image method and the triangle structure parameters were calibrated with fine wire paralleled arranged. The CCD image part and line laser indicator were set with a linear motor carry which can achieve the line laser scanning form top of the head to neck. For the nose is ledge part and the eyes are sunk part, one CCD image sensor can not obtain the completed image of laser line. In this system, two CCD image sensors were set symmetric at two sides of the laser indicator. In fact, this structure includes two laser triangle measure units. Another novel design is there laser indicators were arranged in order to reduce the scanning time for it is difficult for human to keep static for longer time. The 3D data were calculated after scanning. And further data processing include 3D coordinate refine, mesh calculate and surface show. Experiments show that this system has simply structure, high scanning speed and accurate. The scanning range covers the whole head of adult, the typical resolution is 0.5mm.

Evaluating Effectiveness of Modeling Motion System Feedback in the Enhanced Hess Structural Model of the Human Operator

NASA Technical Reports Server (NTRS)

Zaychik, Kirill; Cardullo, Frank; George, Gary; Kelly, Lon C.

2009-01-01

In order to use the Hess Structural Model to predict the need for certain cueing systems, George and Cardullo significantly expanded it by adding motion feedback to the model and incorporating models of the motion system dynamics, motion cueing algorithm and a vestibular system. This paper proposes a methodology to evaluate effectiveness of these innovations by performing a comparison analysis of the model performance with and without the expanded motion feedback. The proposed methodology is composed of two stages. The first stage involves fine-tuning parameters of the original Hess structural model in order to match the actual control behavior recorded during the experiments at NASA Visual Motion Simulator (VMS) facility. The parameter tuning procedure utilizes a new automated parameter identification technique, which was developed at the Man-Machine Systems Lab at SUNY Binghamton. In the second stage of the proposed methodology, an expanded motion feedback is added to the structural model. The resulting performance of the model is then compared to that of the original one. As proposed by Hess, metrics to evaluate the performance of the models include comparison against the crossover models standards imposed on the crossover frequency and phase margin of the overall man-machine system. Preliminary results indicate the advantage of having the model of the motion system and motion cueing incorporated into the model of the human operator. It is also demonstrated that the crossover frequency and the phase margin of the expanded model are well within the limits imposed by the crossover model.

Nonplanar core structure of the screw dislocations in tantalum from the improved Peierls-Nabarro theory

NASA Astrophysics Data System (ADS)

Hu, Xiangsheng; Wang, Shaofeng

2018-02-01

The extended structure of ? screw dislocation in Ta has been studied theoretically using the improved Peierls-Nabarro model combined with the first principles calculation. An instructive way to derive the fundamental equation for dislocations with the nonplanar structure is presented. The full ?-surface of ? plane in tantalum is evaluated from the first principles. In order to compare the energy of the screw dislocation with different structures, the structure parameter is introduced to describe the core configuration. Each kind of screw dislocation is described by an overall-shape component and a core component. Far from the dislocation centre, the asymptotic behaviour of dislocation is uniquely controlled by the overall-shape component. Near the dislocation centre, the structure detail is described by the core component. The dislocation energy is explicitly plotted as a function of the core parameter for the nonplanar dislocation as well as for the planar dislocation. It is found that in the physical regime of the core parameter, the sixfold nonplanar structure always has the lowest energy. Our result clearly confirms that the sixfold nonplanar structure is the most stable. Furthermore, the pressure effect on the dislocation structure is explored up to 100 GPa. The stability of the sixfold nonplanar structure is not changed by the applied pressure. The equilibrium structure and the related stress field are calculated, and a possible mechanism of the dislocation movement is discussed briefly based on the structure deformation caused by the external stress.

System identification of timber masonry walls using shaking table test

NASA Astrophysics Data System (ADS)

Roy, Timir B.; Guerreiro, Luis; Bagchi, Ashutosh

2017-04-01

Dynamic study is important in order to design, repair and rehabilitation of structures. It has played an important role in the behavior characterization of structures; such as: bridges, dams, high rise buildings etc. There had been substantial development in this area over the last few decades, especially in the field of dynamic identification techniques of structural systems. Frequency Domain Decomposition (FDD) and Time Domain Decomposition are most commonly used methods to identify modal parameters; such as: natural frequency, modal damping and mode shape. The focus of the present research is to study the dynamic characteristics of typical timber masonry walls commonly used in Portugal. For that purpose, a multi-storey structural prototype of such wall has been tested on a seismic shake table at the National Laboratory for Civil Engineering, Portugal (LNEC). Signal processing has been performed of the output response, which is collected from the shaking table experiment of the prototype using accelerometers. In the present work signal processing of the output response, based on the input response has been done in two ways: FDD and Stochastic Subspace Identification (SSI). In order to estimate the values of the modal parameters, algorithms for FDD are formulated and parametric functions for the SSI are computed. Finally, estimated values from both the methods are compared to measure the accuracy of both the techniques.

Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys

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

Tamm, Artur; Aabloo, Alvo; Klintenberg, Mattias

2015-08-26

The aim of our study is to characterize some atomic-scale properties of Ni-based FCC multicomponent alloys. For this purpose, we use Monte Carlo method combined with density functional theory calculations to study short-range order (SRO), atomic displacements, electronic density of states, and magnetic moments in equimolar ternary NiCrCo, and quaternary NiCrCoFe alloys. The salient features for the ternary alloy are a negative SRO parameter between Ni Cr and a positive between Cr Cr pairs as well as a weakly magnetic state. For the quaternary alloy we predict negative SRO parameter for Ni Cr and Ni Fe pairs and positive formore » Cr Cr and Fe Fe pairs. Atomic displacements for both ternary and quaternary alloys are negligible. In contrast to the ternary, the quaternary alloy shows a complex magnetic structure. The electronic structure of the ternary and quaternary alloys shows differences near the Fermi energy between a random solid solution and the predicted structure with SRO. Despite that, the calculated EXAFS spectra does not show enough contrast to discriminate between random and ordered structures. Finally, the predicted SRO has an impact on point-defect energetics, electron phonon coupling and thermodynamic functions and thus, SRO should not be neglected when studying properties of these two alloys.« less

The structural identifiability and parameter estimation of a multispecies model for the transmission of mastitis in dairy cows with postmilking teat disinfection.

PubMed

White, L J; Evans, N D; Lam, T J G M; Schukken, Y H; Medley, G F; Godfrey, K R; Chappell, M J

2002-01-01

A mathematical model for the transmission of two interacting classes of mastitis causing bacterial pathogens in a herd of dairy cows is presented and applied to a specific data set. The data were derived from a field trial of a specific measure used in the control of these pathogens, where half the individuals were subjected to the control and in the others the treatment was discontinued. The resultant mathematical model (eight non-linear simultaneous ordinary differential equations) therefore incorporates heterogeneity in the host as well as the infectious agent and consequently the effects of control are intrinsic in the model structure. A structural identifiability analysis of the model is presented demonstrating that the scope of the novel method used allows application to high order non-linear systems. The results of a simultaneous estimation of six unknown system parameters are presented. Previous work has only estimated a subset of these either simultaneously or individually. Therefore not only are new estimates provided for the parameters relating to the transmission and control of the classes of pathogens under study, but also information about the relationships between them. We exploit the close link between mathematical modelling, structural identifiability analysis, and parameter estimation to obtain biological insights into the system modelled.

Influence of polymer network parameters of tragacanth gum-based pH responsive hydrogels on drug delivery.

PubMed

Singh, Baljit; Sharma, Vikrant

2014-01-30

The present article deals with design of tragacanth gum-based pH responsive hydrogel drug delivery systems. The characterization of hydrogels has been carried out by SEMs, EDAX, FTIR, (13)C NMR, XRD, TGA/DTA/DTG and swelling studies. The correlation between reaction conditions and structural parameters of polymer networks such as polymer volume fraction in the swollen state (ϕ), Flory-Huggins interaction parameter (χ), molecular weight of the polymer chain between two neighboring cross links (M¯c), crosslink density (ρ) and mesh size (ξ) has been determined. The different kinetic models such as zero order, first order, Higuchi square root law, Korsmeyer-Peppas model and Hixson-Crowell cube root model were applied and it has been observed that release profile of amoxicillin best followed the first order model for the release of drug from the polymer matrix. The swelling of the hydrogels and release of drug from the drug loaded hydrogels occurred through non-Fickian diffusion mechanism in pH 7.4 solution. Copyright © 2013 Elsevier Ltd. All rights reserved.

Effects of computing parameters and measurement locations on the estimation of 3D NPS in non-stationary MDCT images.

PubMed

Miéville, Frédéric A; Bolard, Gregory; Bulling, Shelley; Gudinchet, François; Bochud, François O; Verdun, François R

2013-11-01

The goal of this study was to investigate the impact of computing parameters and the location of volumes of interest (VOI) on the calculation of 3D noise power spectrum (NPS) in order to determine an optimal set of computing parameters and propose a robust method for evaluating the noise properties of imaging systems. Noise stationarity in noise volumes acquired with a water phantom on a 128-MDCT and a 320-MDCT scanner were analyzed in the spatial domain in order to define locally stationary VOIs. The influence of the computing parameters in the 3D NPS measurement: the sampling distances bx,y,z and the VOI lengths Lx,y,z, the number of VOIs NVOI and the structured noise were investigated to minimize measurement errors. The effect of the VOI locations on the NPS was also investigated. Results showed that the noise (standard deviation) varies more in the r-direction (phantom radius) than z-direction plane. A 25 × 25 × 40 mm(3) VOI associated with DFOV = 200 mm (Lx,y,z = 64, bx,y = 0.391 mm with 512 × 512 matrix) and a first-order detrending method to reduce structured noise led to an accurate NPS estimation. NPS estimated from off centered small VOIs had a directional dependency contrary to NPS obtained from large VOIs located in the center of the volume or from small VOIs located on a concentric circle. This showed that the VOI size and location play a major role in the determination of NPS when images are not stationary. This study emphasizes the need for consistent measurement methods to assess and compare image quality in CT. Copyright © 2012 Associazione Italiana di Fisica Medica. Published by Elsevier Ltd. All rights reserved.

Membrane fluidity profiles as deduced by saturation-recovery EPR measurements of spin-lattice relaxation times of spin labels

NASA Astrophysics Data System (ADS)

Mainali, Laxman; Feix, Jimmy B.; Hyde, James S.; Subczynski, Witold K.

2011-10-01

There are no easily obtainable EPR spectral parameters for lipid spin labels that describe profiles of membrane fluidity. The order parameter, which is most often used as a measure of membrane fluidity, describes the amplitude of wobbling motion of alkyl chains relative to the membrane normal and does not contain explicitly time or velocity. Thus, this parameter can be considered as nondynamic. The spin-lattice relaxation rate ( T1-1) obtained from saturation-recovery EPR measurements of lipid spin labels in deoxygenated samples depends primarily on the rotational correlation time of the nitroxide moiety within the lipid bilayer. Thus, T1-1 can be used as a convenient quantitative measure of membrane fluidity that reflects local membrane dynamics. T1-1 profiles obtained for 1-palmitoyl-2-( n-doxylstearoyl)phosphatidylcholine ( n-PC) spin labels in dimyristoylphosphatidylcholine (DMPC) membranes with and without 50 mol% cholesterol are presented in parallel with profiles of the rotational diffusion coefficient, R⊥, obtained from simulation of EPR spectra using Freed's model. These profiles are compared with profiles of the order parameter obtained directly from EPR spectra and with profiles of the order parameter obtained from simulation of EPR spectra. It is shown that T1-1 and R⊥ profiles reveal changes in membrane fluidity that depend on the motional properties of the lipid alkyl chain. We find that cholesterol has a rigidifying effect only to the depth occupied by the rigid steroid ring structure and a fluidizing effect at deeper locations. These effects cannot be differentiated by profiles of the order parameter. All profiles in this study were obtained at X-band (9.5 GHz).

Effect of temperature and thermal history on borosilicate glass structure

NASA Astrophysics Data System (ADS)

Angeli, Frédéric; Villain, Olivier; Schuller, Sophie; Charpentier, Thibault; de Ligny, Dominique; Bressel, Lena; Wondraczek, Lothar

2012-02-01

The influence of the temperature and quenching rate on the structure of a borosilicate glass was studied by high-resolution solid-state 11B, 23Na, 29Si nuclear magnetic resonance (NMR) and high-temperature Raman spectroscopy. Data were obtained for glass in the solid state after annealing and quenching at cooling rates covering four orders of magnitude as well as in the liquid state from Raman experiments and from calorimetry and rheological data. Nuclear magnetic resonance measurements were used to calibrate the Raman spectra in order to quantify the change in boron coordination with temperature. This result can then be used to determine the fictive temperature of the glass directly from the boron coordination. The fictive temperature, heat capacity, and configurational entropy are extracted from calorimetry and viscosity measurements. Changes in the boron coordination account for only 25% of the configurational heat capacity of the liquid. The structural parameters capable of accounting for the remaining quantity are discussed on the basis of structural data, both local (inhomogeneity of the sodium distribution) and medium-range (from NMR parameter distribution). It has thus been shown that, although the B-O-B angular distributions of the boroxol rings (and probably the Si-O-Si distributions) are not affected by temperature, a structural disorder is identified through the angular distributions of the bonds linking borate and silicate groups.

Higher order cumulants in colorless partonic plasma

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

Cherif, S.; Laboratoire de Physique et de Mathématiques Appliquées; Ahmed, M. A. A.

2016-06-10

Any physical system considered to study the QCD deconfinement phase transition certainly has a finite volume, so the finite size effects are inevitably present. This renders the location of the phase transition and the determination of its order as an extremely difficult task, even in the simplest known cases. In order to identify and locate the colorless QCD deconfinement transition point in finite volume T{sub 0}(V), a new approach based on the finite-size cumulant expansion of the order parameter and the ℒ{sub m,n}-Method is used. We have shown that both cumulants of higher order and their ratios, associated to themore » thermodynamical fluctuations of the order parameter, in QCD deconfinement phase transition behave in a particular enough way revealing pronounced oscillations in the transition region. The sign structure and the oscillatory behavior of these in the vicinity of the deconfinement phase transition point might be a sensitive probe and may allow one to elucidate their relation to the QCD phase transition point. In the context of our model, we have shown that the finite volume transition point is always associated to the appearance of a particular point in whole higher order cumulants under consideration.« less

SFG synthesis of general high-order all-pass and all-pole current transfer functions using CFTAs.

PubMed

Tangsrirat, Worapong

2014-01-01

An approach of using the signal flow graph (SFG) technique to synthesize general high-order all-pass and all-pole current transfer functions with current follower transconductance amplifiers (CFTAs) and grounded capacitors has been presented. For general nth-order systems, the realized all-pass structure contains at most n + 1 CFTAs and n grounded capacitors, while the all-pole lowpass circuit requires only n CFTAs and n grounded capacitors. The resulting circuits obtained from the synthesis procedure are resistor-less structures and especially suitable for integration. They also exhibit low-input and high-output impedances and also convenient electronic controllability through the g m-value of the CFTA. Simulation results using real transistor model parameters ALA400 are also included to confirm the theory.

SFG Synthesis of General High-Order All-Pass and All-Pole Current Transfer Functions Using CFTAs

PubMed Central

Tangsrirat, Worapong

2014-01-01

An approach of using the signal flow graph (SFG) technique to synthesize general high-order all-pass and all-pole current transfer functions with current follower transconductance amplifiers (CFTAs) and grounded capacitors has been presented. For general nth-order systems, the realized all-pass structure contains at most n + 1 CFTAs and n grounded capacitors, while the all-pole lowpass circuit requires only n CFTAs and n grounded capacitors. The resulting circuits obtained from the synthesis procedure are resistor-less structures and especially suitable for integration. They also exhibit low-input and high-output impedances and also convenient electronic controllability through the g m-value of the CFTA. Simulation results using real transistor model parameters ALA400 are also included to confirm the theory. PMID:24688375

Artificial dispersion via high-order homogenization: magnetoelectric coupling and magnetism from dielectric layers

PubMed Central

Liu, Yan; Guenneau, Sébastien; Gralak, Boris

2013-01-01

We investigate a high-order homogenization (HOH) algorithm for periodic multi-layered stacks. The mathematical tool of choice is a transfer matrix method. Expressions for effective permeability, permittivity and magnetoelectric coupling are explored by frequency power expansions. On the physical side, this HOH uncovers a magnetoelectric coupling effect (odd-order approximation) and artificial magnetism (even-order approximation) in moderate contrast photonic crystals. Comparing the effective parameters' expressions of a stack with three layers against that of a stack with two layers, we note that the magnetoelectric coupling effect vanishes while the artificial magnetism can still be achieved in a centre-symmetric periodic structure. Furthermore, we numerically check the effective parameters through the dispersion law and transmission property of a stack with two dielectric layers against that of an effective bianisotropic medium: they are in good agreement throughout the low-frequency (acoustic) band until the first stop band, where the analyticity of the logarithm function of the transfer matrix () breaks down. PMID:24101891

disLocate: tools to rapidly quantify local intermolecular structure to assess two-dimensional order in self-assembled systems.

PubMed

Bumstead, Matt; Liang, Kunyu; Hanta, Gregory; Hui, Lok Shu; Turak, Ayse

2018-01-24

Order classification is particularly important in photonics, optoelectronics, nanotechnology, biology, and biomedicine, as self-assembled and living systems tend to be ordered well but not perfectly. Engineering sets of experimental protocols that can accurately reproduce specific desired patterns can be a challenge when (dis)ordered outcomes look visually similar. Robust comparisons between similar samples, especially with limited data sets, need a finely tuned ensemble of accurate analysis tools. Here we introduce our numerical Mathematica package disLocate, a suite of tools to rapidly quantify the spatial structure of a two-dimensional dispersion of objects. The full range of tools available in disLocate give different insights into the quality and type of order present in a given dispersion, accessing the translational, orientational and entropic order. The utility of this package allows for researchers to extract the variation and confidence range within finite sets of data (single images) using different structure metrics to quantify local variation in disorder. Containing all metrics within one package allows for researchers to easily and rapidly extract many different parameters simultaneously, allowing robust conclusions to be drawn on the order of a given system. Quantifying the experimental trends which produce desired morphologies enables engineering of novel methods to direct self-assembly.

Open star clusters and Galactic structure

NASA Astrophysics Data System (ADS)

Joshi, Yogesh C.

2018-04-01

In order to understand the Galactic structure, we perform a statistical analysis of the distribution of various cluster parameters based on an almost complete sample of Galactic open clusters yet available. The geometrical and physical characteristics of a large number of open clusters given in the MWSC catalogue are used to study the spatial distribution of clusters in the Galaxy and determine the scale height, solar offset, local mass density and distribution of reddening material in the solar neighbourhood. We also explored the mass-radius and mass-age relations in the Galactic open star clusters. We find that the estimated parameters of the Galactic disk are largely influenced by the choice of cluster sample.

Evaluation of Geometrically Nonlinear Reduced Order Models with Nonlinear Normal Modes

DOE PAGES

Kuether, Robert J.; Deaner, Brandon J.; Hollkamp, Joseph J.; ...

2015-09-15

Several reduced-order modeling strategies have been developed to create low-order models of geometrically nonlinear structures from detailed finite element models, allowing one to compute the dynamic response of the structure at a dramatically reduced cost. But, the parameters of these reduced-order models are estimated by applying a series of static loads to the finite element model, and the quality of the reduced-order model can be highly sensitive to the amplitudes of the static load cases used and to the type/number of modes used in the basis. Our paper proposes to combine reduced-order modeling and numerical continuation to estimate the nonlinearmore » normal modes of geometrically nonlinear finite element models. Not only does this make it possible to compute the nonlinear normal modes far more quickly than existing approaches, but the nonlinear normal modes are also shown to be an excellent metric by which the quality of the reduced-order model can be assessed. Hence, the second contribution of this work is to demonstrate how nonlinear normal modes can be used as a metric by which nonlinear reduced-order models can be compared. Moreover, various reduced-order models with hardening nonlinearities are compared for two different structures to demonstrate these concepts: a clamped–clamped beam model, and a more complicated finite element model of an exhaust panel cover.« less

Evolutionary optimization with data collocation for reverse engineering of biological networks.

PubMed

Tsai, Kuan-Yao; Wang, Feng-Sheng

2005-04-01

Modern experimental biology is moving away from analyses of single elements to whole-organism measurements. Such measured time-course data contain a wealth of information about the structure and dynamic of the pathway or network. The dynamic modeling of the whole systems is formulated as a reverse problem that requires a well-suited mathematical model and a very efficient computational method to identify the model structure and parameters. Numerical integration for differential equations and finding global parameter values are still two major challenges in this field of the parameter estimation of nonlinear dynamic biological systems. We compare three techniques of parameter estimation for nonlinear dynamic biological systems. In the proposed scheme, the modified collocation method is applied to convert the differential equations to the system of algebraic equations. The observed time-course data are then substituted into the algebraic system equations to decouple system interactions in order to obtain the approximate model profiles. Hybrid differential evolution (HDE) with population size of five is able to find a global solution. The method is not only suited for parameter estimation but also can be applied for structure identification. The solution obtained by HDE is then used as the starting point for a local search method to yield the refined estimates.

Large enhancement of thermoelectric effects in a tunneling-coupled parallel DQD-AB ring attached to one normal and one superconducting lead

NASA Astrophysics Data System (ADS)

Yao, Hui; Zhang, Chao; Li, Zhi-Jian; Nie, Yi-Hang; Niu, Peng-bin

2018-05-01

We theoretically investigate the thermoelectric properties in a tunneling-coupled parallel DQD-AB ring attached to one normal and one superconducting lead. The role of the intrinsic and extrinsic parameters in improving thermoelectric properties is discussed. The peak value of figure of merit near gap edges increases with the asymmetry parameter decreasing, particularly, when asymmetry parameter is less than 0.5, the figure of merit near gap edges rapidly rises. When the interdot coupling strengh is less than the superconducting gap the thermopower spectrum presents a single-platform structure. While when the interdot coupling strengh is larger than the gap, a double-platform structure appears in thermopower spectrum. Outside the gap the peak values of figure of merit might reach the order of 102. On the basis of optimizing internal parameters the thermoelectric conversion efficiency of the device can be further improved by appropriately matching the total magnetic flux and the flux difference between two subrings.

Coupling mesodomain positional ordering to intra-domain orientational ordering in block copolymer assembly

NASA Astrophysics Data System (ADS)

Burke, Christopher; Reddy, Abhiram; Prasad, Ishan; Grason, Gregory

Block copolymer (BCP) melts form a number of symmetric microphases, e.g. columnar or double gyroid phases. BCPs with a block composed of chiral monomers are observed to form bulk phases with broken chiral symmetry e.g. a phase of hexagonally ordered helical mesodomains. Other new structures may be possible, e.g. double gyroid with preferred chirality which has potential photonic applications. One approach to understanding chirality transfer from monomer to the bulk is to use self consistent field theory (SCFT) and incorporate an orientational order parameter with a preference for handed twist in chiral block segments, much like the texture of cholesteric liquid crystal. Polymer chains in achiral BCPs exhibit orientational ordering which couples to the microphase geometry; a spontaneous preference for ordering may have an effect on the geometry. The influence of a preference for chiral polar (vectorial) segment order has been studied to some extent, though the influence of coupling to chiral tensorial (nematic) order has not yet been developed. We present a computational approach using SCFT with vector and tensor order which employs well developed pseudo-spectral methods. Using this we explore how tensor order influences which structures form, and if it can promote chiral phases.

Finite-temperature phase transitions of third and higher order in gauge theories at large N

DOE PAGES

Nishimura, Hiromichi; Pisarski, Robert D.; Skokov, Vladimir V.

2018-02-15

We study phase transitions in SU(∞) gauge theories at nonzero temperature using matrix models. Our basic assumption is that the effective potential is dominated by double trace terms for the Polyakov loops. As a function of the various parameters, related to terms linear, quadratic, and quartic in the Polyakov loop, the phase diagram exhibits a universal structure. In a large region of this parameter space, there is a continuous phase transition whose order is larger than second. This is a generalization of the phase transition of Gross, Witten, and Wadia (GWW). Depending upon the detailed form of the matrix model,more » the eigenvalue density and the behavior of the specific heat near the transition differ drastically. Here, we speculate that in the pure gauge theory, that although the deconfining transition is thermodynamically of first order, it can be nevertheless conformally symmetric at infnite N.« less

Finite-temperature phase transitions of third and higher order in gauge theories at large N

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

Nishimura, Hiromichi; Pisarski, Robert D.; Skokov, Vladimir V.

We study phase transitions in SU(∞) gauge theories at nonzero temperature using matrix models. Our basic assumption is that the effective potential is dominated by double trace terms for the Polyakov loops. As a function of the various parameters, related to terms linear, quadratic, and quartic in the Polyakov loop, the phase diagram exhibits a universal structure. In a large region of this parameter space, there is a continuous phase transition whose order is larger than second. This is a generalization of the phase transition of Gross, Witten, and Wadia (GWW). Depending upon the detailed form of the matrix model,more » the eigenvalue density and the behavior of the specific heat near the transition differ drastically. Here, we speculate that in the pure gauge theory, that although the deconfining transition is thermodynamically of first order, it can be nevertheless conformally symmetric at infnite N.« less

Log-amplitude variance and wave structure function: A new perspective for Gaussian beams

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

Miller, W.B.; Ricklin, J.C.; Andrews, L.C.

1993-04-01

Two naturally linked pairs of nondimensional parameters are identified such that either pair, together with wavelength and path length, completely specifies the diffractive propagation environment for a lowest-order paraxial Gaussian beam. Both parameter pairs are intuitive, and within the context of locally homogeneous and isotropic turbulence they reflect the long-recognized importance of the Fresnel zone size in the behavior of Rytov propagation statistics. These parameter pairs, called, respectively, the transmitter and receiver parameters, also provide a change in perspective in the analysis of optical turbulence effects on Gaussian beams by unifying a number of behavioral traits previously observed or predicted,more » and they create an environment in which the determination of limiting interrelationships between beam forms is especially simple. The fundamental nature of the parameter pairs becomes apparent in the derived analytical expressions for the log-amplitude variance and the wave structure function. These expressions verify general optical turbulence-related characteristics predicted for Gaussian beams, provide additional insights into beam-wave behavior, and are convenient tools for beam-wave analysis. 22 refs., 10 figs., 2 tabs.« less

Chemical short-range order and lattice deformations in MgyTi1-yHx thin films probed by hydrogenography

NASA Astrophysics Data System (ADS)

Gremaud, R.; Baldi, A.; Gonzalez-Silveira, M.; Dam, B.; Griessen, R.

2008-04-01

A multisite lattice gas approach is used to model pressure-optical-transmission isotherms (PTIs) recorded by hydrogenography on MgyTi1-yHx sputtered thin films. The model reproduces the measured PTIs well and allows us to determine the chemical short-range order parameter s . The s values are in good agreement with those determined from extended x-ray absorption fine structure measurements. Additionally, the PTI multisite modeling yields a parameter L that accounts for the local lattice deformations with respect to the average MgyTi1-y lattice given by Vegard’s law. It is thus possible to extract two essential characteristics of a metastable alloy from hydrogenographic data.

Crystal water dynamics of guanosine dihydrate: analysis of atomic displacement parameters, time profile of hydrogen-bonding probability, and translocation of water by MD simulation.

PubMed

Yoneda, Shigetaka; Sugawara, Yoko; Urabe, Hisako

2005-01-27

The dynamics of crystal water molecules of guanosine dihydrate are investigated in detail by molecular dynamics (MD) simulation. A 2 ns simulation is performed using a periodic boundary box composed of 4 x 5 x 8 crystallographic unit cells and using the particle-mesh Ewald method for calculation of electrostatic energy. The simulated average atomic positions and atomic displacement parameters are remarkably coincident with the experimental values determined by X-ray analysis, confirming the high accuracy of this simulation. The dynamics of crystal water are analyzed in terms of atomic displacement parameters, orientation vectors, order parameters, self-correlation functions of the orientation vectors, time profiles of hydrogen-bonding probability, and translocations. The simulation clarifies that the average structure is composed of various stable and transient structures of the molecules. The simulated guanosine crystal forms a layered structure, with four water sites per asymmetric unit, classified as either interlayer water or intralayer water. From a detailed analysis of the translocations of water molecules in the simulation, columns of intralayer water molecules along the c axis appear to represent a pathway for hydration and dehydration by a kind of molecular valve mechanism.

Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations.

PubMed

van de Streek, Jacco; Neumann, Marcus A

2010-10-01

This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the average r.m.s. Cartesian displacement for the 241 crystal structures, including 16 disordered structures, is only 0.095 Å (0.084 Å for the 225 ordered structures). R.m.s. Cartesian displacements above 0.25 A either indicate incorrect experimental crystal structures or reveal interesting structural features such as exceptionally large temperature effects, incorrectly modelled disorder or symmetry breaking H atoms. After validation, the method is applied to nine examples that are known to be ambiguous or subtly incorrect.

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

NASA Technical Reports Server (NTRS)

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

1984-01-01

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

Inverse problems in the design, modeling and testing of engineering systems

NASA Technical Reports Server (NTRS)

Alifanov, Oleg M.

1991-01-01

Formulations, classification, areas of application, and approaches to solving different inverse problems are considered for the design of structures, modeling, and experimental data processing. Problems in the practical implementation of theoretical-experimental methods based on solving inverse problems are analyzed in order to identify mathematical models of physical processes, aid in input data preparation for design parameter optimization, help in design parameter optimization itself, and to model experiments, large-scale tests, and real tests of engineering systems.

Neutron scattering studies of the ferroelectric distortion and spin dynamics in the type-1 multiferroic perovskite Sr 0.56 Ba 0.44 MnO 3

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

Pratt, Daniel K.; Lynn, Jeffrey W.; Mais, James

2014-10-01

The magnetic order, spin dynamics, and crystal structure of the multiferroic Sr0.56Ba0.44MnO3 have been investigated using neutron and x-ray scattering. Ferroelectricity develops at T-C = 305 K with a polarization of 4.2 mu C/cm(2) associated with the displacements of the Mn ions, while the Mn4+ spins order below T-N approximate to 200 K into a simple G-type commensurate magnetic structure. Below TN the ferroelectric order decreases dramatically, demonstrating that the two order parameters are strongly coupled. The ground state spin dynamics is characterized by a spin gap of 4.6(5) meV and the magnon density of states peaking at 43 meV.more » Detailed spin wave simulations with a gap and isotropic exchange of J = 4.8(2) meV describe the excitation spectrum well. Above TN strong spin correlations coexist with robust ferroelectric order.« less

Cosmology from galaxy clusters as observed by Planck

NASA Astrophysics Data System (ADS)

Pierpaoli, Elena

We propose to use current all-sky data on galaxy clusters in the radio/infrared bands in order to constrain cosmology. This will be achieved performing parameter estimation with number counts and power spectra for galaxy clusters detected by Planck through their Sunyaev—Zeldovich signature. The ultimate goal of this proposal is to use clusters as tracers of matter density in order to provide information about fundamental properties of our Universe, such as the law of gravity on large scale, early Universe phenomena, structure formation and the nature of dark matter and dark energy. We will leverage on the availability of a larger and deeper cluster catalog from the latest Planck data release in order to include, for the first time, the cluster power spectrum in the cosmological parameter determination analysis. Furthermore, we will extend clusters' analysis to cosmological models not yet investigated by the Planck collaboration. These aims require a diverse set of activities, ranging from the characterization of the clusters' selection function, the choice of the cosmological cluster sample to be used for parameter estimation, the construction of mock samples in the various cosmological models with correct correlation properties in order to produce reliable selection functions and noise covariance matrices, and finally the construction of the appropriate likelihood for number counts and power spectra. We plan to make the final code available to the community and compatible with the most widely used cosmological parameter estimation code. This research makes use of data from the NASA satellites Planck and, less directly, Chandra, in order to constrain cosmology; and therefore perfectly fits the NASA objectives and the specifications of this solicitation.

Emergence of the bifurcation structure of a Langmuir-Blodgett transfer model

NASA Astrophysics Data System (ADS)

Köpf, Michael H.; Thiele, Uwe

2014-11-01

We explore the bifurcation structure of a modified Cahn-Hilliard equation that describes a system that may undergo a first-order phase transition and is kept permanently out of equilibrium by a lateral driving. This forms a simple model, e.g., for the deposition of stripe patterns of different phases of surfactant molecules through Langmuir-Blodgett transfer. Employing continuation techniques the bifurcation structure is numerically investigated using the non-dimensional transfer velocity as the main control parameter. It is found that the snaking structure of steady front states is intertwined with a large number of branches of time-periodic solutions that emerge from Hopf or period-doubling bifurcations and end in global bifurcations (sniper and homoclinic). Overall the bifurcation diagram has a harp-like appearance. This is complemented by a two-parameter study in non-dimensional transfer velocity and domain size (as a measure of the distance to the phase transition threshold) that elucidates through which local and global codimension 2 bifurcations the entire harp-like structure emerges.

Model-based damage evaluation of layered CFRP structures

NASA Astrophysics Data System (ADS)

Munoz, Rafael; Bochud, Nicolas; Rus, Guillermo; Peralta, Laura; Melchor, Juan; Chiachío, Juan; Chiachío, Manuel; Bond, Leonard J.

2015-03-01

An ultrasonic evaluation technique for damage identification of layered CFRP structures is presented. This approach relies on a model-based estimation procedure that combines experimental data and simulation of ultrasonic damage-propagation interactions. The CFPR structure, a [0/90]4s lay-up, has been tested in an immersion through transmission experiment, where a scan has been performed on a damaged specimen. Most ultrasonic techniques in industrial practice consider only a few features of the received signals, namely, time of flight, amplitude, attenuation, frequency contents, and so forth. In this case, once signals are captured, an algorithm is used to reconstruct the complete signal waveform and extract the unknown damage parameters by means of modeling procedures. A linear version of the data processing has been performed, where only Young modulus has been monitored and, in a second nonlinear version, the first order nonlinear coefficient β was incorporated to test the possibility of detection of early damage. The aforementioned physical simulation models are solved by the Transfer Matrix formalism, which has been extended from linear to nonlinear harmonic generation technique. The damage parameter search strategy is based on minimizing the mismatch between the captured and simulated signals in the time domain in an automated way using Genetic Algorithms. Processing all scanned locations, a C-scan of the parameter of each layer can be reconstructed, obtaining the information describing the state of each layer and each interface. Damage can be located and quantified in terms of changes in the selected parameter with a measurable extension. In the case of the nonlinear coefficient of first order, evidence of higher sensitivity to damage than imaging the linearly estimated Young Modulus is provided.

Molecular Static Third-Order Polarizabilities of Carbon-Cage Fullerenes and their Correlation with Three Geometric Parameters: Group Order, Aromaticity, and Size

NASA Technical Reports Server (NTRS)

Moore, Craig E.; Cardelino, Beatriz H.; Frazier, Donald O.; Niles, Julian; Wang, Xian-Qiang

1997-01-01

Calculations were performed on the valence contribution to the static molecular third-order polarizabilities (gamma) of thirty carbon-cage fullerenes (C60, C70, five isomers of C78, and twenty-three isomers of C84). The molecular structures were obtained from B3LYP/STO-3G calculations. The values of the tensor elements and an associated numerical uncertainty were obtained using the finite-field approach and polynomial expansions of orders four to eighteen of polarization versus static electric field data. The latter information was obtained from semiempirical calculations using the AM1 hamiltonian.

Swarm: robust and fast clustering method for amplicon-based studies.

PubMed

Mahé, Frédéric; Rognes, Torbjørn; Quince, Christopher; de Vargas, Colomban; Dunthorn, Micah

2014-01-01

Popular de novo amplicon clustering methods suffer from two fundamental flaws: arbitrary global clustering thresholds, and input-order dependency induced by centroid selection. Swarm was developed to address these issues by first clustering nearly identical amplicons iteratively using a local threshold, and then by using clusters' internal structure and amplicon abundances to refine its results. This fast, scalable, and input-order independent approach reduces the influence of clustering parameters and produces robust operational taxonomic units.

Swarm: robust and fast clustering method for amplicon-based studies

PubMed Central

Rognes, Torbjørn; Quince, Christopher; de Vargas, Colomban; Dunthorn, Micah

2014-01-01

Popular de novo amplicon clustering methods suffer from two fundamental flaws: arbitrary global clustering thresholds, and input-order dependency induced by centroid selection. Swarm was developed to address these issues by first clustering nearly identical amplicons iteratively using a local threshold, and then by using clusters’ internal structure and amplicon abundances to refine its results. This fast, scalable, and input-order independent approach reduces the influence of clustering parameters and produces robust operational taxonomic units. PMID:25276506

Structure and property of metal melt I: The number of residual bonds after solid-liquid phase changes

NASA Astrophysics Data System (ADS)

Mi, Guangbao; Li, Peijie; He, Liangju

2010-09-01

Based on the mechanism of metal solid-liquid phase change and the theory of liquid metal’s micro-inhomogeneity, a physical model is established between latent heats of fusion and vaporization and the numbers of residual bonds and short-range ordered atoms at the melting point inside a metal melt. Meanwhile, the mathematical derivation and proof are also offered. This model produces the numbers of residual bonds and short-range ordered atoms after the solid-liquid phase change only by using basic parameters and thermophysical properties of the crystal structure. Therefore, it presents a more effective way to analyze the melt’s structural information. By using this model, this study calculates the numbers of residual bonds and short-range ordered atoms in Al and Ni melts. The calculated results are consistent with the experimental results. Simultaneously, this study discusses the atomic number’s influence on the numbers of residual bonds and short-range ordered atoms in the melts within the first (IA) and second main group (IIA) elements.

Thermodynamic modeling of transcription: sensitivity analysis differentiates biological mechanism from mathematical model-induced effects.

PubMed

Dresch, Jacqueline M; Liu, Xiaozhou; Arnosti, David N; Ay, Ahmet

2010-10-24

Quantitative models of gene expression generate parameter values that can shed light on biological features such as transcription factor activity, cooperativity, and local effects of repressors. An important element in such investigations is sensitivity analysis, which determines how strongly a model's output reacts to variations in parameter values. Parameters of low sensitivity may not be accurately estimated, leading to unwarranted conclusions. Low sensitivity may reflect the nature of the biological data, or it may be a result of the model structure. Here, we focus on the analysis of thermodynamic models, which have been used extensively to analyze gene transcription. Extracted parameter values have been interpreted biologically, but until now little attention has been given to parameter sensitivity in this context. We apply local and global sensitivity analyses to two recent transcriptional models to determine the sensitivity of individual parameters. We show that in one case, values for repressor efficiencies are very sensitive, while values for protein cooperativities are not, and provide insights on why these differential sensitivities stem from both biological effects and the structure of the applied models. In a second case, we demonstrate that parameters that were thought to prove the system's dependence on activator-activator cooperativity are relatively insensitive. We show that there are numerous parameter sets that do not satisfy the relationships proferred as the optimal solutions, indicating that structural differences between the two types of transcriptional enhancers analyzed may not be as simple as altered activator cooperativity. Our results emphasize the need for sensitivity analysis to examine model construction and forms of biological data used for modeling transcriptional processes, in order to determine the significance of estimated parameter values for thermodynamic models. Knowledge of parameter sensitivities can provide the necessary context to determine how modeling results should be interpreted in biological systems.

Study of the correlation parameters of the surface structure of disordered semiconductors by the two-dimensional DFA and average mutual information methods

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

Alpatov, A. V.; Vikhrov, S. P.; Rybina, N. V., E-mail: pgnv@mail.ru

The processes of self-organization of the surface structure of hydrogenated amorphous silicon are studied by the methods of fluctuation analysis and average mutual information on the basis of atomic-force-microscopy images of the surface. It is found that all of the structures can be characterized by a correlation vector and represented as a superposition of harmonic components and noise. It is shown that, under variations in the technological parameters of the production of a-Si:H films, the correlation properties of their structure vary as well. As the substrate temperature is increased, the formation of structural irregularities becomes less efficient; in this case,more » the length of the correlation vector and the degree of structural ordering increase. It is shown that the procedure based on the method of fluctuation analysis in combination with the method of average mutual information provides a means for studying the self-organization processes in any structures on different length scales.« less

Spin dynamics in the stripe-ordered buckled honeycomb lattice antiferromagnet Ba 2 NiTeO 6

DOE PAGES

Asai, Shinichiro; Soda, Minoru; Kasatani, Kazuhiro; ...

2017-09-01

We carried out inelastic neutron scattering experiments on a buckled honeycomb lattice antiferromagnet Ba 2NiTeO 6 exhibiting a stripe structure at a low temperature. Magnetic excitations are observed in the energy range of ℏω≲10 meV having an anisotropy gap of 2 meV at 2 K. We perform spin-wave calculations to identify the spin model. The obtained microscopic parameters are consistent with the location of the stripe structure in the classical phase diagram. Furthermore, the Weiss temperature independently estimated from a bulk magnetic susceptibility is consistent with the microscopic parameters. The results reveal that a competition between the nearest-neighbor and next-nearest-neighbormore » interactions that together with a relatively large single-ion magnetic anisotropy stabilize the stripe magnetic structure.« less

Spin dynamics in the stripe-ordered buckled honeycomb lattice antiferromagnet Ba 2 NiTeO 6

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

Asai, Shinichiro; Soda, Minoru; Kasatani, Kazuhiro

We carried out inelastic neutron scattering experiments on a buckled honeycomb lattice antiferromagnet Ba 2NiTeO 6 exhibiting a stripe structure at a low temperature. Magnetic excitations are observed in the energy range of ℏω≲10 meV having an anisotropy gap of 2 meV at 2 K. We perform spin-wave calculations to identify the spin model. The obtained microscopic parameters are consistent with the location of the stripe structure in the classical phase diagram. Furthermore, the Weiss temperature independently estimated from a bulk magnetic susceptibility is consistent with the microscopic parameters. The results reveal that a competition between the nearest-neighbor and next-nearest-neighbormore » interactions that together with a relatively large single-ion magnetic anisotropy stabilize the stripe magnetic structure.« less

Spin and charge ordering in organic conductors investigated by electron spin resonance

NASA Astrophysics Data System (ADS)

Tokumoto, Takahisa D.

This dissertation presents systematic studies on ordered states of organic conductors investigated mainly by Electron Spin Resonance (ESR). First, we describe an introduction to organic conductors. Organic conductors are based on conducting layers of highly planar donor molecules, separated by insulating layers of acceptors. The donor arrangements in the conducting layers determine the three simple parameters, transfer integral t between the donor molecules, onsite Coulomb interaction U and next neighboring Coulomb interaction V. Depending on the values of the above three parameters, a variety of ground states is realized and hence the organic conductors has become a main stream of condensed matter physics. Among many ground states, the main focus is on magnetic orders in this dissertation. Therefore we have employed ESR to probe local magnetic structures. And we cover a basic theory of ESR in paramagnetic/antiferromagnetically ordered states and the experimental realizations. Next, after an introduction to a system with an exchange interaction between d magnetic moments embedded at acceptor sites and pi spins at donor molecules is given, we discuss the effectiveness of systematic studies on isostructural magnetic and non-magnetic acceptor based organic conductors. Then, we go over one of the "exchange coupled" materials, beta-(BDA-TTP)2MCl 4 (M=Fe3+,Ga3+). We examine the origins of the Metal-Insulator transition and the long range antiferromangetic order in the magnetic acceptor based material, where we found the critical importance of the quantum fluctuations of pi spins. Finally, we delineate the magnetic order of alternating easy axes of a class of an organic conductor, tau-(P-(S,S)-DMEDT)2(AuBr2) 1+y, at low temperature/field by ESR. We briefly discuss the origin of this unprecedented magnetic structure in terms of the unstoichiometric ratio of donors to acceptors and the tetragonal symmetry of the unit cell. Then, we report the results of the ultra high field ESR to probe the magnetic structure changes around a hysteretic field induced metal insulator transition.

Realization of a mixed-symmetry superconducting gap in correlated organic metals

NASA Astrophysics Data System (ADS)

Altmeyer, Michaela; Guterding, Daniel; Jeschke, Harald O.; Diehl, Sandra; Methfessel, Torsten; Tutsch, Ulrich; Schubert, Harald; Lang, Michael; Müller, Jens; Huth, Michael; Jourdan, Martin; Elmers, Hans-Joachim; Valenti, Roser

Recent scanning tunneling spectroscopy measurements on the organic charge tranfer salt κ-(BEDT-TTF)2Cu[N(CN)2]Br show clear evidence of a highly anisotropic gap structure. Based on an ab initio derived model Hamiltonian we employ random phase approximation spin fluctuation theory yielding a composite order parameter of (extended) s+dx2-y2 symmetry. Taking explicitly also the shape of the Fermi surface into account we calculate STS spectra that are in excellent agreement to the experimental observations [1]. Moreover we determine the minimal tight binding model to describe the general lattice structure of these compounds accurately and generate a phase diagram for the gap symmetry by varying the hopping parameters. Based on ab initio derived parameter sets we predict the gap symmetry of other superconducting κ charge transfer salts. This work was supported by Deutsche Forschungsgemeinschaft under Grant No. SFB/TR 49.

NMR studies of the backbone flexibility and structure of human growth hormone: a comparison of high and low pH conformations.

PubMed

Kasimova, Marina R; Kristensen, Søren M; Howe, Peter W A; Christensen, Thorkild; Matthiesen, Finn; Petersen, Jørgen; Sørensen, Hans H; Led, Jens J

2002-05-03

(15)N NMR relaxation parameters and amide (1)H/(2)H-exchange rates have been used to characterize the structural flexibility of human growth hormone (rhGH) at neutral and acidic pH. Our results show that the rigidity of the molecule is strongly affected by the solution conditions. At pH 7.0 the backbone dynamics parameters of rhGH are uniform along the polypeptide chain and their values are similar to those of other folded proteins. In contrast, at pH 2.7 the overall backbone flexibility increases substantially compared to neutral pH and the average order parameter approaches the lower limit expected for a folded protein. However, a significant variation of the backbone dynamics through the molecule indicates that under acidic conditions the mobility of the residues becomes more dependent on their location within the secondary structure units. In particular, the order parameters of certain loop regions decrease dramatically and become comparable to those found in unfolded proteins. Furthermore, the HN-exchange rates at low pH reveal that the residues most protected from exchange are clustered at one end of the helical bundle, forming a stable nucleus. We suggest that this nucleus maintains the overall fold of the protein under destabilizing conditions. We therefore conclude that the acid state of rhGH consists of a structurally conserved, but dynamically more flexible helical core surrounded by an aura of highly mobile, unstructured loops. However, in spite of its prominent flexibility the acid state of rhGH cannot be considered a "molten globule" state because of its high stability. It appears from our work that under certain conditions, a protein can tolerate a considerable increase in flexibility of its backbone, along with an increased penetration of water into its core, while still maintaining a stable folded conformation.

Assembly of the most topologically regular two-dimensional micro and nanocrystals with spherical, conical, and tubular shapes

NASA Astrophysics Data System (ADS)

Roshal, D. S.; Konevtsova, O. V.; Myasnikova, A. E.; Rochal, S. B.

2016-11-01

We consider how to control the extension of curvature-induced defects in the hexagonal order covering different curved surfaces. In these frames we propose a physical mechanism for improving structures of two-dimensional spherical colloidal crystals (SCCs). For any SCC comprising of about 300 or less particles the mechanism transforms all extended topological defects (ETDs) in the hexagonal order into the point disclinations. Perfecting the structure is carried out by successive cycles of the particle implantation and subsequent relaxation of the crystal. The mechanism is potentially suitable for obtaining colloidosomes with better selective permeability. Our approach enables modeling the most topologically regular tubular and conical two-dimensional nanocrystals including various possible polymorphic forms of the HIV viral capsid. Different HIV-like shells with an arbitrary number of structural units (SUs) and desired geometrical parameters are easily formed. Faceting of the obtained structures is performed by minimizing the suggested elastic energy.

Neutron scattering reveals the dynamic basis of protein adaptation to extreme temperature.

PubMed

Tehei, Moeava; Madern, Dominique; Franzetti, Bruno; Zaccai, Giuseppe

2005-12-09

To explore protein adaptation to extremely high temperatures, two parameters related to macromolecular dynamics, the mean square atomic fluctuation and structural resilience, expressed as a mean force constant, were measured by neutron scattering for hyperthermophilic malate dehydrogenase from Methanococcus jannaschii and a mesophilic homologue, lactate dehydrogenase from Oryctolagus cunniculus (rabbit) muscle. The root mean square fluctuations, defining flexibility, were found to be similar for both enzymes (1.5 A) at their optimal activity temperature. Resilience values, defining structural rigidity, are higher by an order of magnitude for the high temperature-adapted protein (0.15 Newtons/meter for O. cunniculus lactate dehydrogenase and 1.5 Newtons/meter for M. jannaschii malate dehydrogenase). Thermoadaptation appears to have been achieved by evolution through selection of appropriate structural rigidity in order to preserve specific protein structure while allowing the conformational flexibility required for activity.

Structural correlation of the chalcogenide Ge40Se60 glass

NASA Astrophysics Data System (ADS)

Moharram, A. H.

2017-01-01

Binary Ge40Se60 glass was prepared using the melt-quench technique. The total structure factors, S( K), are obtained using the X-ray diffraction in the wave vector interval 0.28 ≤ K ≤ 6.5 Å-1. The appearance of the first sharp diffraction peak (FSDP) in the structure factor indicates the presence of the intermediate range order. Radial distribution functions, RDF( r), have been obtained using either the conventional (Fourier) transformation or the Monte Carlo simulation of the experimental X-ray data. The short range order parameters deduced from the Monte Carlo total correlation, T( r), functions are better than those obtained from the conventional (Fourier) T( r) data. Gaussian analyses of the total correlation function show that Ge2(Se1/2)6 molecular units are the basic structural units for the investigated Ge40Se60 glass.

Hidden order and flux attachment in symmetry-protected topological phases: A Laughlin-like approach

NASA Astrophysics Data System (ADS)

Ringel, Zohar; Simon, Steven H.

2015-05-01

Topological phases of matter are distinct from conventional ones by their lack of a local order parameter. Still in the quantum Hall effect, hidden order parameters exist and constitute the basis for the celebrated composite-particle approach. Whether similar hidden orders exist in 2D and 3D symmetry protected topological phases (SPTs) is a largely open question. Here, we introduce a new approach for generating SPT ground states, based on a generalization of the Laughlin wave function. This approach gives a simple and unifying picture of some classes of SPTs in 1D and 2D, and reveals their hidden order and flux attachment structures. For the 1D case, we derive exact relations between the wave functions obtained in this manner and group cohomology wave functions, as well as matrix product state classification. For the 2D Ising SPT, strong analytical and numerical evidence is given to show that the wave function obtained indeed describes the desired SPT. The Ising SPT then appears as a state with quasi-long-range order in composite degrees of freedom consisting of Ising-symmetry charges attached to Ising-symmetry fluxes.

Limits on superconductivity-related magnetization in Sr 2RuO 4 and PrOs 4Sb 12 from scanning SQUID microscopy

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

Moler, Kathryn

2010-08-26

We present scanning SQUID microscopy data on the superconductors Sr{sub 2}RuO{sub 4} (T{sub c} = 1.5 K) and PrOs{sub 4}Sb{sub 12} (T{sub c} = 1.8 K). In both of these materials, superconductivity-related time-reversal symmetry-breaking fields have been observed by muon spin rotation; our aim was to visualize the structure of these fields. However in neither Sr{sub 2}RuO{sub 4} nor PrOs{sub 4}Sb{sub 12} do we observe spontaneous superconductivity-related magnetization. In Sr{sub 2}RuO{sub 4}, many experimental results have been interpreted on the basis of a p{sub x} {+-} ip{sub y} superconducting order parameter. This order parameter is expected to give spontaneous magneticmore » induction at sample edges and order parameter domain walls. Supposing large domains, our data restrict domain wall and edge fields to no more than {approx}0.1% and {approx}0.2% of the expected magnitude, respectively. Alternatively, if the magnetization is of the expected order, the typical domain size is limited to {approx}30 nm for random domains, or {approx} 500 nm for periodic domains.« less

Order parameter aided efficient phase space exploration under extreme conditions

NASA Astrophysics Data System (ADS)

Samanta, Amit

Physical processes in nature exhibit disparate time-scales, for example time scales associated with processes like phase transitions, various manifestations of creep, sintering of particles etc. are often much higher than time the system spends in the metastable states. The transition times associated with such events are also orders of magnitude higher than time-scales associated with vibration of atoms. Thus, an atomistic simulation of such transition events is a challenging task. Consequently, efficient exploration of configuration space and identification of metastable structures in condensed phase systems is challenging. In this talk I will illustrate how we can define a set of coarse-grained variables or order parameters and use these to systematically and efficiently steer a system containing thousands or millions of atoms over different parts of the configuration. This order parameter aided sampling can be used to identify metastable states, transition pathways and understand the mechanistic details of complex transition processes. I will illustrate how this sampling scheme can be used to study phase transition pathways and phase boundaries in prototypical materials, like SiO2 and Cu under high-pressure conditions. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide

DOE PAGES

Whitfield, P. S.; Herron, N.; Guise, W. E.; ...

2016-10-21

Here, we examine the crystal structures and structural phase transitions of the deuterated, partially deuterated and hydrogenous organic-inorganic hybrid perovskite methyl ammonium lead iodide (MAPbI 3) using time-of-flight neutron and synchrotron X-ray powder diffraction. Near 330 K the high temperature cubic phases transformed to a body-centered tetragonal phase. The variation of the order parameter Q for this transition scaled with temperature T as Q (T c-T) , where T c is the critical temperature and the exponent was close to , as predicted for a tricritical phase transition. We also observed coexistence of the cubic and tetragonal phases over amore » range of temperature in all cases, demonstrating that the phase transition was in fact first-order, although still very close to tricritical. Upon cooling further, all the tetragonal phases transformed into a low temperature orthorhombic phase around 160 K, again via a first-order phase transition. Finally, based upon these results, we discuss the impact of the structural phase transitions upon photovoltaic performance of MAPbI 3 based solar cells.« less

Self-assembled block copolymer-nanoparticle hybrids: interplay between enthalpy and entropy.

PubMed

Sarkar, Biswajit; Alexandridis, Paschalis

2012-11-13

The dispersion of nanoparticles in ordered block copolymer nanostructures can provide control over particle location and orientation, and pave the way for engineered nanomaterials that have enhanced mechanical, electrical, or optical properties. Fundamental questions pertaining to the role of enthalpic and entropic particle-polymer interactions remain open and motivate the present work. We consider here a system of 10.6 nm silica nanoparticles (NPs) dispersed in ordered cylinders formed by hydrated poly(ethylene oxide)-poly(propylene oxide) block copolymers (Pluronic P105: EO(37)PO(56)EO(37)). Protonation of silica was used to vary the NP-polymer enthalpic interactions, while polar organic solvents (glycerol, DMSO, ethanol, and DMF) were used to modulate the NP-polymer entropic interactions. The introduction of deprotonated NPs in the place of an equal mass of water did not affect the lattice parameter of the PEO-PPO-PEO block copolymer hexagonal lyotropic liquid crystalline structures. However, the dispersion of protonated NPs led to an increase in the lattice parameter, which was attributed to stronger NP-polymer hydrogen bonding (enthalpic) interactions. Dispersion of protonated NPs into cylindrical structures formed by Pluronic P105 in 80/20 water/organic solvents does not influence the lattice parameter, different from the case of protonated NP in plain water. Organic solvents appear to screen the NP-polymer hydrogen bonding interactions.

On the analysis of very small samples of Gaussian repeated measurements: an alternative approach.

PubMed

Westgate, Philip M; Burchett, Woodrow W

2017-03-15

The analysis of very small samples of Gaussian repeated measurements can be challenging. First, due to a very small number of independent subjects contributing outcomes over time, statistical power can be quite small. Second, nuisance covariance parameters must be appropriately accounted for in the analysis in order to maintain the nominal test size. However, available statistical strategies that ensure valid statistical inference may lack power, whereas more powerful methods may have the potential for inflated test sizes. Therefore, we explore an alternative approach to the analysis of very small samples of Gaussian repeated measurements, with the goal of maintaining valid inference while also improving statistical power relative to other valid methods. This approach uses generalized estimating equations with a bias-corrected empirical covariance matrix that accounts for all small-sample aspects of nuisance correlation parameter estimation in order to maintain valid inference. Furthermore, the approach utilizes correlation selection strategies with the goal of choosing the working structure that will result in the greatest power. In our study, we show that when accurate modeling of the nuisance correlation structure impacts the efficiency of regression parameter estimation, this method can improve power relative to existing methods that yield valid inference. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

Scaling of electromagnetic transducers for shunt damping and energy harvesting

NASA Astrophysics Data System (ADS)

Elliott, Stephen J.; Zilletti, Michele

2014-04-01

In order for an electromagnetic transducer to operate well as either a mechanical shunt damper or as a vibration energy harvester, it must have good electromechanical coupling. A simple two-port analysis is used to derive a non-dimensional measure of electromechanical coupling, which must be large compared with unity for efficient operation in both of these applications. The two-port parameters for an inertial electromagnetic transducer are derived, from which this non-dimensional coupling parameter can be evaluated. The largest value that this parameter takes is approximately equal to the square of the magnetic flux density times the length of wire in the field, divided by the mechanical damping times the electrical resistance. This parameter is found to be only of the order of one for voice coil devices that weigh approximately 1 kg, and so such devices are generally not efficient, within the definition used here, in either of these applications. The non-dimensional coupling parameter is found to scale in approximate proportion to the device's characteristic length, however, and so although miniaturised devices are less efficient, greater efficiency can be obtained with large devices, such as those used to control civil engineering structures.

Synthesis and Structure of A New Perovskite, SrCuO 2.5

NASA Astrophysics Data System (ADS)

Chen, Bai-Hao; Walker, Dave; Scott, Bruce A.; Mitzi, David B.

1996-02-01

A new oxygen-deficient perovskite, SrCuO2.5, was prepared at 950°C and 100 kbar pressure in a multianvil apparatus. Rietveld profile analysis, using X-ray powder diffraction data, was employed for the structural determination. SrCuO2.5is orthorhombic,Pbam(No. 55),Z= 4,a= 5.424(2) Â,b= 10.837(4) Â, andc= 3.731(1) Â, which is related to the perovskite subcell by root{2}ap× 2root{2}ap×ap, whereapis the simple cubic perovskite lattice parameter. It consists of corner-shared CuO5square pyramids with oxygen vacancy ordering in the CuO2layers. The ordered oxygen vacancies create parallel pseudo-hexagonal tunnels where the Sr atoms reside, forming SrO10polyhedra. Structural features with respect to oxygen vacancies, superstructures, and distortions are analogous to the type of ordering observed in Sr2CuO3+δ. Superconductivity was not observed in SrCuO2.5down to 5 K.

Sampling the structure and chemical order in assemblies of ferromagnetic nanoparticles by nuclear magnetic resonance

PubMed Central

Liu, Yuefeng; Luo, Jingjie; Shin, Yooleemi; Moldovan, Simona; Ersen, Ovidiu; Hébraud, Anne; Schlatter, Guy; Pham-Huu, Cuong; Meny, Christian

2016-01-01

Assemblies of nanoparticles are studied in many research fields from physics to medicine. However, as it is often difficult to produce mono-dispersed particles, investigating the key parameters enhancing their efficiency is blurred by wide size distributions. Indeed, near-field methods analyse a part of the sample that might not be representative of the full size distribution and macroscopic methods give average information including all particle sizes. Here, we introduce temperature differential ferromagnetic nuclear resonance spectra that allow sampling the crystallographic structure, the chemical composition and the chemical order of non-interacting ferromagnetic nanoparticles for specific size ranges within their size distribution. The method is applied to cobalt nanoparticles for catalysis and allows extracting the size effect from the crystallographic structure effect on their catalytic activity. It also allows sampling of the chemical composition and chemical order within the size distribution of alloyed nanoparticles and can thus be useful in many research fields. PMID:27156575

Determination of the Order of Passes of AN Austenitic Weld by Optimization of AN Inversion Process of Ultrasound Data

NASA Astrophysics Data System (ADS)

Gueudré, C.; Marrec, L. Le; Chekroun, M.; Moysan, J.; Chassignole, B.; Corneloup, G.

2011-06-01

Multipass welds made in austenitic stainless steel, in the primary circuit of nuclear power plants with pressurized water reactors, are characterized by an anisotropic and heterogeneous structure that disturbs the ultrasonic propagation and challenge the ultrasonic non-destructive testing. The simulation in this type of structure is now possible thanks to the MINA code which allows the grain orientation modeling taking into account the welding process, and the ATHENA code to exactly simulate the ultrasonic propagation. We propose studying the case where the order of the passes is unknown to estimate the possibility of reconstructing this important parameter by ultrasound measures. The first results are presented.

Fragment structure from vapor explosions during the impact of molten metal droplets into a liquid pool

NASA Astrophysics Data System (ADS)

Kouraytem, Nadia; Li, Er Qiang; Vakarelski, Ivan Uriev; Thoroddsen, Sigurdur

2015-11-01

High-speed video imaging is used in order to look at the impact of a molten metal drop falling into a liquid pool. The interaction regimes are three: film boiling, nucleate boiling or vapor explosion. Following the vapor explosion, the metal fragments and different textures are observed. It was seen that, using a tin alloy, a porous structure results whereas using a distinctive eutectic metal, Field's metal, micro beads are formed. Different parameters such as the metal type, molten metal temperature, pool surface tension and pool boiling temperature have been altered in order to assess the role they play on the explosion dynamics and the molten metal's by product.

First- and second-order sensitivity analysis of linear and nonlinear structures

NASA Technical Reports Server (NTRS)

Haftka, R. T.; Mroz, Z.

1986-01-01

This paper employs the principle of virtual work to derive sensitivity derivatives of structural response with respect to stiffness parameters using both direct and adjoint approaches. The computations required are based on additional load conditions characterized by imposed initial strains, body forces, or surface tractions. As such, they are equally applicable to numerical or analytical solution techniques. The relative efficiency of various approaches for calculating first and second derivatives is assessed. It is shown that for the evaluation of second derivatives the most efficient approach is one that makes use of both the first-order sensitivities and adjoint vectors. Two example problems are used for demonstrating the various approaches.

Diffraction effect of the injected beam in axisymmetrical structural CO2 laser

NASA Astrophysics Data System (ADS)

Xu, Yonggen; Wang, Shijian; Fan, Qunchao

2012-07-01

Diffraction effect of the injected beam in axisymmetrical structural CO2 laser is studied based on the injection-locking principle. The light intensity of the injected beam at the plane where the holophotes lie is derived according to the Huygens-Fresnel diffraction integral equation. And then the main parameters which influence the diffraction light intensity are given. The calculated results indicate that the first-order diffraction signal will play an important role in the phase-locking when the zero-order diffraction cannot reach the folded cavities. The numerical examples are given to confirm the correctness of the results, and the comparisons between the theoretical and the experimental results are illustrated.

Structural and magnetic evolution of bimetallic MnAu clusters driven by asymmetric atomic migration.

PubMed

Wei, Xiaohui; Zhou, Rulong; Lefebvre, Williams; He, Kai; Le Roy, Damien; Skomski, Ralph; Li, Xingzhong; Shield, Jeffrey E; Kramer, Matthew J; Chen, Shuang; Zeng, Xiao Cheng; Sellmyer, David J

2014-03-12

The nanoscale structural, compositional, and magnetic properties are examined for annealed MnAu nanoclusters. The MnAu clusters order into the L1(0) structure, and monotonic size-dependences develop for the composition and lattice parameters, which are well reproduced by our density functional theory calculations. Simultaneously, Mn diffusion forms 5 Å nanoshells on larger clusters inducing significant magnetization in an otherwise antiferromagnetic system. The differing atomic mobilities yield new cluster nanostructures that can be employed generally to create novel physical properties.

A modal parameter extraction procedure applicable to linear time-invariant dynamic systems

NASA Technical Reports Server (NTRS)

Kurdila, A. J.; Craig, R. R., Jr.

1985-01-01

Modal analysis has emerged as a valuable tool in many phases of the engineering design process. Complex vibration and acoustic problems in new designs can often be remedied through use of the method. Moreover, the technique has been used to enhance the conceptual understanding of structures by serving to verify analytical models. A new modal parameter estimation procedure is presented. The technique is applicable to linear, time-invariant systems and accommodates multiple input excitations. In order to provide a background for the derivation of the method, some modal parameter extraction procedures currently in use are described. Key features implemented in the new technique are elaborated upon.

An Eigensystem Realization Algorithm (ERA) for modal parameter identification and model reduction

NASA Technical Reports Server (NTRS)

Juang, J. N.; Pappa, R. S.

1985-01-01

A method, called the Eigensystem Realization Algorithm (ERA), is developed for modal parameter identification and model reduction of dynamic systems from test data. A new approach is introduced in conjunction with the singular value decomposition technique to derive the basic formulation of minimum order realization which is an extended version of the Ho-Kalman algorithm. The basic formulation is then transformed into modal space for modal parameter identification. Two accuracy indicators are developed to quantitatively identify the system modes and noise modes. For illustration of the algorithm, examples are shown using simulation data and experimental data for a rectangular grid structure.

Intelligent method for diagnosing structural faults of rotating machinery using ant colony optimization.

PubMed

Li, Ke; Chen, Peng

2011-01-01

Structural faults, such as unbalance, misalignment and looseness, etc., often occur in the shafts of rotating machinery. These faults may cause serious machine accidents and lead to great production losses. This paper proposes an intelligent method for diagnosing structural faults of rotating machinery using ant colony optimization (ACO) and relative ratio symptom parameters (RRSPs) in order to detect faults and distinguish fault types at an early stage. New symptom parameters called "relative ratio symptom parameters" are defined for reflecting the features of vibration signals measured in each state. Synthetic detection index (SDI) using statistical theory has also been defined to evaluate the applicability of the RRSPs. The SDI can be used to indicate the fitness of a RRSP for ACO. Lastly, this paper also compares the proposed method with the conventional neural networks (NN) method. Practical examples of fault diagnosis for a centrifugal fan are provided to verify the effectiveness of the proposed method. The verification results show that the structural faults often occurring in the centrifugal fan, such as unbalance, misalignment and looseness states are effectively identified by the proposed method, while these faults are difficult to detect using conventional neural networks.

Structural analysis according to reduced data: VIII. Refinement of the extended model of aspherical atoms

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

Dudka, A. P.

A program for the refinement of the model of aspherical atoms within the Stewart-Hansen-Coppens formalism has been developed. Deformation scattering up to the 8th expansion order in multipoles has been taken into account for the first time. The program was tested for 11 crystals. The effect of the result of interpolation of radial scattering curves on the model parameters is considered. The importance of introduction of multipoles of high (5th-8th) orders into the model for a number of crystals is shown. The use of the extended multipole model for a silicon crystal revealed some new specific features of the electronicmore » structure: consideration of multipoles up to the 7th order makes it possible to explain the intensity of the forbidden 222 reflection.« less

Simulation of light propagation in the thin-film waveguide lens

NASA Astrophysics Data System (ADS)

Malykh, M. D.; Divakov, D. V.; Sevastianov, L. A.; Sevastianov, A. L.

2018-04-01

In this paper we investigate the solution of the problem of modeling the propagation of electromagnetic radiation in three-dimensional integrated optical structures, such as waveguide lenses. When propagating through three-dimensional waveguide structures the waveguide modes can be hybridized, so the mathematical model of their propagation must take into account the connection of TE- and TM-mode components. Therefore, an adequate consideration of hybridization of the waveguide modes is possible only in vector formulation of the problem. An example of three-dimensional structure that hybridizes waveguide modes is the Luneburg waveguide lens, which also has focusing properties. If the waveguide lens has a radius of the order of several tens of wavelengths, its variable thickness at distances of the order of several wavelengths is almost constant. Assuming in this case that the electromagnetic field also varies slowly in the direction perpendicular to the direction of propagation, one can introduce a small parameter characterizing this slow varying and decompose the solution in powers of the small parameter. In this approach, in the zeroth approximation, scalar diffraction problems are obtained, the solution of which is less resource-consuming than the solution of vector problems. The calculated first-order corrections of smallness describe the connection of TE- and TM-modes, so the solutions obtained are weakly-hybridized modes. The formulation of problems and methods for their numerical solution in this paper are based on the authors' research on waveguide diffraction on a lens in a scalar formulation.

Using CV-GLUE procedure in analysis of wetland model predictive uncertainty.

PubMed

Huang, Chun-Wei; Lin, Yu-Pin; Chiang, Li-Chi; Wang, Yung-Chieh

2014-07-01

This study develops a procedure that is related to Generalized Likelihood Uncertainty Estimation (GLUE), called the CV-GLUE procedure, for assessing the predictive uncertainty that is associated with different model structures with varying degrees of complexity. The proposed procedure comprises model calibration, validation, and predictive uncertainty estimation in terms of a characteristic coefficient of variation (characteristic CV). The procedure first performed two-stage Monte-Carlo simulations to ensure predictive accuracy by obtaining behavior parameter sets, and then the estimation of CV-values of the model outcomes, which represent the predictive uncertainties for a model structure of interest with its associated behavior parameter sets. Three commonly used wetland models (the first-order K-C model, the plug flow with dispersion model, and the Wetland Water Quality Model; WWQM) were compared based on data that were collected from a free water surface constructed wetland with paddy cultivation in Taipei, Taiwan. The results show that the first-order K-C model, which is simpler than the other two models, has greater predictive uncertainty. This finding shows that predictive uncertainty does not necessarily increase with the complexity of the model structure because in this case, the more simplistic representation (first-order K-C model) of reality results in a higher uncertainty in the prediction made by the model. The CV-GLUE procedure is suggested to be a useful tool not only for designing constructed wetlands but also for other aspects of environmental management. Copyright © 2014 Elsevier Ltd. All rights reserved.

The auxetic behavior of an expanded periodic cellular structure

NASA Astrophysics Data System (ADS)

Ciolan, Mihaela A.; Lache, Simona; Velea, Marian N.

2018-02-01

Within nowadays research, when it comes to lightweight sandwich panels, periodic cellular structures are considered real trendsetters. One of the most used type of core in producing sandwich panels is the honeycomb. However, due to its relatively high manufacturing cost, this structure has limited applications; therefore, research has been carried out in order to develop alternative solutions. An example in this sense is the ExpaAsym cellular structure, developed at the Transilvania University of Braşov; it represents a periodic cellular structure manufactured through a mechanically expansion process of a previously cut and perforated sheet material. The relative density of the structure was proven to be significantly lower than the one of the honeycomb. This gives a great advantage to the structure, due to the fact that when the internal angle A of the unit cell is 60°, after the mechanical expansion it results a hexagonal structure. The main objective of this paper is to estimate the in-plane Poisson ratios of the structure, in terms of its geometrical parameters. It is therefore analytically shown that for certain values of the geometric parameters, the in-plane Poisson ratios have negative values when the internal angle exceeds 90°, which determines its auxetic behavior.

Spectroscopic Ellipsometry Studies of Ag and ZnO Thin Films and Their Interfaces for Thin Film Photovoltaics

NASA Astrophysics Data System (ADS)

Sainju, Deepak

Many modern optical and electronic devices, including photovoltaic devices, consist of multilayered thin film structures. Spectroscopic ellipsometry (SE) is a critically important characterization technique for such multilayers. SE can be applied to measure key parameters related to the structural, optical, and electrical properties of the components of multilayers with high accuracy and precision. One of the key advantages of this non-destructive technique is its capability of monitoring the growth dynamics of thin films in-situ and in real time with monolayer level precision. In this dissertation, the techniques of SE have been applied to study the component layer materials and structures used as back-reflectors and as the transparent contact layers in thin film photovoltaic technologies, including hydrogenated silicon (Si:H), copper indium-gallium diselenide (CIGS), and cadmium telluride (CdTe). The component layer materials, including silver and both intrinsic and doped zinc oxide, are fabricated on crystalline silicon and glass substrates using magnetron sputtering techniques. These thin films are measured in-situ and in real time as well as ex-situ by spectroscopic ellipsometry in order to extract parameters related to the structural properties, such as bulk layer thickness and surface roughness layer thickness and their time evolution, the latter information specific to real time measurements. The index of refraction and extinction coefficient or complex dielectric function of a single unknown layer can also be obtained from the measurement versus photon energy. Applying analytical expressions for these optical properties versus photon energy, parameters that describe electronic transport, such as electrical resistivity and electron scattering time, can be extracted. The SE technique is also performed as the sample is heated in order to derive the effects of annealing on the optical properties and derived electrical transport parameters, as well as the intrinsic temperature dependence of these properties and parameters. One of the major achievements of this dissertation research is the characterization of the thickness and optical properties of the interface layer formed between the silver and zinc oxide layers in a back-reflector structure used in thin film photovoltaics. An understanding of the impact of these thin film material properties on solar cell device performance has been complemented by applying reflectance and transmittance spectroscopy as well as simulations of cell performance.

A reliable algorithm for optimal control synthesis

NASA Technical Reports Server (NTRS)

Vansteenwyk, Brett; Ly, Uy-Loi

1992-01-01

In recent years, powerful design tools for linear time-invariant multivariable control systems have been developed based on direct parameter optimization. In this report, an algorithm for reliable optimal control synthesis using parameter optimization is presented. Specifically, a robust numerical algorithm is developed for the evaluation of the H(sup 2)-like cost functional and its gradients with respect to the controller design parameters. The method is specifically designed to handle defective degenerate systems and is based on the well-known Pade series approximation of the matrix exponential. Numerical test problems in control synthesis for simple mechanical systems and for a flexible structure with densely packed modes illustrate positively the reliability of this method when compared to a method based on diagonalization. Several types of cost functions have been considered: a cost function for robust control consisting of a linear combination of quadratic objectives for deterministic and random disturbances, and one representing an upper bound on the quadratic objective for worst case initial conditions. Finally, a framework for multivariable control synthesis has been developed combining the concept of closed-loop transfer recovery with numerical parameter optimization. The procedure enables designers to synthesize not only observer-based controllers but also controllers of arbitrary order and structure. Numerical design solutions rely heavily on the robust algorithm due to the high order of the synthesis model and the presence of near-overlapping modes. The design approach is successfully applied to the design of a high-bandwidth control system for a rotorcraft.

Discussion on Influence of High Strength Bolt’s Parameters on the Weld Reinforced Combined Connection with Bolts and Welds

NASA Astrophysics Data System (ADS)

Ma, Jiansuo; Wang, Yuanqing; Li, Mingfeng; Bai, Runshan; Ban, Huiyong

2018-03-01

In the process of existing steel structure operation, in order to prevent the bolted joints from being damaged by insufficient carrying capacity, welds can be used for reinforcement. Weld reinforced combined connection with bolts and weld consists with high strength bolts and side fillet weld composition. The parameters and properties of high strength bolts and fillet welds have a direct effect on the connection. Based on the test results, We explore the influence that welding seam reinforcement and the performance of the connection between the number of high strength bolts and specifications changes in this paper. It will provide a theoretical reference for the design of connection nodes of steel structure reinforcement project.

Jammed Limit of Bijel Structure Formation

DOE PAGES

Welch, P. M.; Lee, M. N.; Parra-Vasquez, A. N. G.; ...

2017-11-02

Over the past decade, methods to control microstructure in heterogeneous mixtures by arresting spinodal decomposition via the addition of colloidal particles have led to an entirely new class of bicontinuous materials known as bijels. We present a new model for the development of these materials that yields to both numerical and analytical evaluation. This model reveals that a single dimensionless parameter that captures both chemical and environmental variables dictates the dynamics and ultimate structure formed in bijels. We also demonstrate that this parameter must fall within a fixed range in order for jamming to occur during spinodal decomposition, as wellmore » as show that known experimental trends for the characteristic domain sizes and time scales for formation are recovered by this model.« less

Vibration of functionally graded plate resting on viscoelastic elastic foundation subjected to moving loads

NASA Astrophysics Data System (ADS)

Duy Hien, Ta; Lam, Nguyen Ngoc

2018-04-01

The dynamics of plates subjected to a moving load must be considered by engineering mechanics and design structures. This paper deals with the dynamic responses of functionally graded (FG) rectangular plates resting on a viscoelastic foundation under moving loads. It is assumed that material properties of the plate vary continuously in the thickness direction according to the power-law. The governing equations are derived by using Hamilton’s principle, which considers the effect of the higher-order shear deformation in the plate. Transient responses of simply supported FG rectangular plates are employed by using state-space methods. Several examples are given for displacement and stresses in the plates with various structural parameters, and the effects of these parameters are discussed.

Micro-shimmy of towed structures in experimentally uncharted unstable parameter domain

NASA Astrophysics Data System (ADS)

Takács, Dénes; Stépán, Gábor

2012-11-01

In this paper, the lateral instability of towed structures (trailers, caravans and articulated buses) is investigated with special attention to the small amplitude lateral vibration that leads to a higher energy consumption in certain parameter domains. A low degree-of-freedom mechanical model of a shimmying towed tyre is used that describes the dynamics of the tyre-ground contact patch by the time delayed differential equation. Stability charts are calculated and the theoretically predicted linear unstable islands of small amplitude shimmy motions are validated by laboratory experiments. A tyre is towed by a relatively long caster, and its temperature and the input current of the conveyor belt are measured in order to show the increased value of the rolling resistance.

Broadband dynamic phase matching of high-order harmonic generation by a high-peak-power soliton pump field in a gas-filled hollow photonic-crystal fiber.

PubMed

Serebryannikov, Evgenii E; von der Linde, Dietrich; Zheltikov, Aleksei M

2008-05-01

Hollow-core photonic-crystal fibers are shown to enable dynamically phase-matched high-order harmonic generation by a gigawatt soliton pump field. With a careful design of the waveguide structure and an appropriate choice of input-pulse and gas parameters, a remarkably broadband phase matching can be achieved for a soliton pump field and a large group of optical harmonics in the soft-x-ray-extreme-ultraviolet spectral range.

Bulk strain solitons as a tool for determination of the third order elastic moduli of composite materials

NASA Astrophysics Data System (ADS)

Semenova, I. V.; Belashov, A. V.; Garbuzov, F. E.; Samsonov, A. M.; Semenov, A. A.

2017-06-01

We demonstrate an alternative approach to determination of the third order elastic moduli of materials based on registration of nonlinear bulk strain waves in three basic structural waveguides (rod, plate and shell) and further calculation of the Murnaghan moduli from the recorded wave parameters via simple algebra. These elastic moduli are available in literature for a limited number of materials and are measured with considerable errors, that evidences a demand in novel approaches to their determination.

Effects of structural parameters on fluid flow and mixing performance in a curved microchannel with gaps and baffles

NASA Astrophysics Data System (ADS)

Li, Jian; Xia, Guodong; Li, Yifan; Tian, Xinping

2013-07-01

We provide three-dimensional numerical simulations of mixing performance in a newly proposed micromixer with different structural parameters. The same amount of gaps and baffles are arranged along the curved channel within a certain distance. The effects of their structural parameters on mixing efficiency are presented, which include either the position and feature size of gaps and baffles, or the curvature radius of curved channel. The high efficiency mixing mechanism of the curved channel with gaps and baffles can attribute to the interaction of the increased contact area for premixed liquids, the jet and throttling effect over every unit of gap and baffle, the developing of the multidirectional vortices along the curved channel. The mixing index is sensitive to the width of the gaps and baffles for some Reynolds number ranges, but is not sensitive to the curvature radius of the curved channel. The characteristic of the pressure drop depending on Reynolds number is also investigated in order to keep an appropriate balance with mixing property.

Dynamics and structure of hydrogen-bonding glass formers: Comparison between hexanetriol and sugar alcohols based on dielectric relaxation

NASA Astrophysics Data System (ADS)

Nakanishi, Masahiro; Nozaki, Ryusuke

2010-04-01

Broadband dielectric spectra of supercooled 1,2,6-hexanetriol are presented in order to reveal physical picture behind a glass transition of polyhydric alcohols. It has been reported so far that temperature dependences of α relaxation time for sugar alcohols exhibit systematic trend against number of carbon atoms or OH groups per molecule. However, because each molecule is composed of equal number of carbon atoms and OH groups in the case of the reported sugar alcohols, the more dominant parameter to govern the α relaxation dynamics has not been discussed. By using a chemical structure of the hexanetriol composed of the deferent number of carbon and OH, it is possible to determine the dominant parameter. From temperature dependence of α relaxation times, it is strongly supported that the number of OH groups is the dominant parameter. Furthermore, from an analysis of static dielectric constant, it is suggested that local hydrogen-bonding structure is similar among all polyhydric alcohols. From these two results, a simple picture of the origin of the systematic character is proposed.

Dynamics and structure of hydrogen-bonding glass formers: comparison between hexanetriol and sugar alcohols based on dielectric relaxation.

PubMed

Nakanishi, Masahiro; Nozaki, Ryusuke

2010-04-01

Broadband dielectric spectra of supercooled 1,2,6-hexanetriol are presented in order to reveal physical picture behind a glass transition of polyhydric alcohols. It has been reported so far that temperature dependences of alpha relaxation time for sugar alcohols exhibit systematic trend against number of carbon atoms or OH groups per molecule. However, because each molecule is composed of equal number of carbon atoms and OH groups in the case of the reported sugar alcohols, the more dominant parameter to govern the alpha relaxation dynamics has not been discussed. By using a chemical structure of the hexanetriol composed of the deferent number of carbon and OH, it is possible to determine the dominant parameter. From temperature dependence of alpha relaxation times, it is strongly supported that the number of OH groups is the dominant parameter. Furthermore, from an analysis of static dielectric constant, it is suggested that local hydrogen-bonding structure is similar among all polyhydric alcohols. From these two results, a simple picture of the origin of the systematic character is proposed.

Impact force as a scaling parameter

NASA Technical Reports Server (NTRS)

Poe, Clarence C., Jr.; Jackson, Wade C.

1994-01-01

The Federal Aviation Administration (FAR PART 25) requires that a structure carry ultimate load with nonvisible impact damage and carry 70 percent of limit flight loads with discrete damage. The Air Force has similar criteria (MIL-STD-1530A). Both civilian and military structures are designed by a building block approach. First, critical areas of the structure are determined, and potential failure modes are identified. Then, a series of representative specimens are tested that will fail in those modes. The series begins with tests of simple coupons, progresses through larger and more complex subcomponents, and ends with a test on a full-scale component, hence the term 'building block.' In order to minimize testing, analytical models are needed to scale impact damage and residual strength from the simple coupons to the full-scale component. Using experiments and analysis, the present paper illustrates that impact damage can be better understood and scaled using impact force than just kinetic energy. The plate parameters considered are size and thickness, boundary conditions, and material, and the impact parameters are mass, shape, and velocity.

Confinement dynamics of a semiflexible chain inside nano-spheres

NASA Astrophysics Data System (ADS)

Fathizadeh, A.; Heidari, Maziar; Eslami-Mossallam, B.; Ejtehadi, M. R.

2013-07-01

We study the conformations of a semiflexible chain, confined in nano-scaled spherical cavities, under two distinct processes of confinement. Radial contraction and packaging are employed as two confining procedures. The former method is performed by gradually decreasing the diameter of a spherical shell which envelopes a confined chain. The latter procedure is carried out by injecting the chain inside a spherical shell through a hole on the shell surface. The chain is modeled with a rigid body molecular dynamics simulation and its parameters are adjusted to DNA base-pair elasticity. Directional order parameter is employed to analyze and compare the confined chain and the conformations of the chain for two different sizes of the spheres are studied in both procedures. It is shown that for the confined chains in the sphere sizes of our study, they appear in spiral or tennis-ball structures, and the tennis-ball structure is more likely to be observed in more compact confinements. Our results also show that the dynamical procedure of confinement and the rate of the confinement are influential parameters of the structure of the chain inside spherical cavities.

Ab Initio Study of the Electronic Structure, Elastic Properties, Magnetic Feature and Thermodynamic Properties of the Ba2NiMoO6 Material

NASA Astrophysics Data System (ADS)

Deluque Toro, C. E.; Mosquera Polo, A. S.; Gil Rebaza, A. V.; Landínez Téllez, D. A.; Roa-Rojas, J.

2018-04-01

We report first-principles calculations of the elastic properties, electronic structure and magnetic behavior performed over the Ba2NiMoO6 double perovskite. Calculations are carried out through the full-potential linear augmented plane-wave method within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient and Local Density Approximations, including spin polarization. The elastic properties calculated are bulk modulus (B), the elastic constants (C 11, C 12 and C 44), the Zener anisotropy factor (A), the isotropic shear modulus (G), the Young modulus (Y) and the Poisson ratio (υ). Structural parameters, total energies and cohesive properties of the perovskite are studied by means of minimization of internal parameters with the Murnaghan equation, where the structural parameters are in good agreement with experimental data. Furthermore, we have explored different antiferromagnetic configurations in order to describe the magnetic ground state of this compound. The pressure and temperature dependence of specific heat, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior C V ≈ C P was found at temperatures below T = 400 K, with Dulong-Petit limit values, which is higher than those, reported for simple perovskites.

Fabrication Equipment for Periodic Material Assemblies and Ph Assemblies and Photonic Crystals (DURIP FY06)

DTIC Science & Technology

2008-04-29

An exhaust hood is necessary for binder removal. Cooling requires a fan at a second speed setpoint . Firing profiles need to be precisely...29,935.06 from Ohio match. Plasmalab 80 Plus Compact etching system (left) and heater/ chiller unit (right). CAHN TherMax 500 High Pressure TGA...the current research is aimed to optimize parameters of the structure, in order to improve the resonant properties of the periodic layered structures

Air Vehicle Integration and Technology Research (AVIATR). Task Order 0003: Condition-Based Maintenance Plus Structural Integrity (CBM+SI) Demonstration (April 2011 to August 2011)

DTIC Science & Technology

2011-08-01

investigated. Implementation of this technology into the maintenance framework depends on several factors, including safety of the structural system, cost... Maintenance Parameters The F-15 Program has indicated that, in practice , maintenance actions are generally performed on flight hour multiples of 200...Risk Analysis or the Perform Cost Benefit Analysis sections of the flowchart. 4.6. Determine System Configurations The current maintenance practice

The Simple Lamb Wave Analysis to Characterize Concrete Wide Beams by the Practical MASW Test

PubMed Central

Lee, Young Hak; Oh, Taekeun

2016-01-01

In recent years, the Lamb wave analysis by the multi-channel analysis of surface waves (MASW) for concrete structures has been an effective nondestructive evaluation, such as the condition assessment and dimension identification by the elastic wave velocities and their reflections from boundaries. This study proposes an effective Lamb wave analysis by the practical application of MASW to concrete wide beams in an easy and simple manner in order to identify the dimension and elastic wave velocity (R-wave) for the condition assessment (e.g., the estimation of elastic properties). This is done by identifying the zero-order antisymmetric (A0) and first-order symmetric (S1) modes among multimodal Lamb waves. The MASW data were collected on eight concrete wide beams and compared to the actual depth and to the pressure (P-) wave velocities collected for the same specimen. Information is extracted from multimodal Lamb wave dispersion curves to obtain the elastic stiffness parameters and the thickness of the concrete structures. Due to the simple and cost-effective procedure associated with the MASW processing technique, the characteristics of several fundamental modes in the experimental Lamb wave dispersion curves could be measured. Available reference data are in good agreement with the parameters that were determined by our analysis scheme. PMID:28773562

Orthonormal filters for identification in active control systems

NASA Astrophysics Data System (ADS)

Mayer, Dirk

2015-12-01

Many active noise and vibration control systems require models of the control paths. When the controlled system changes slightly over time, adaptive digital filters for the identification of the models are useful. This paper aims at the investigation of a special class of adaptive digital filters: orthonormal filter banks possess the robust and simple adaptation of the widely applied finite impulse response (FIR) filters, but at a lower model order, which is important when considering implementation on embedded systems. However, the filter banks require prior knowledge about the resonance frequencies and damping of the structure. This knowledge can be supposed to be of limited precision, since in many practical systems, uncertainties in the structural parameters exist. In this work, a procedure using a number of training systems to find the fixed parameters for the filter banks is applied. The effect of uncertainties in the prior knowledge on the model error is examined both with a basic example and in an experiment. Furthermore, the possibilities to compensate for the imprecise prior knowledge by a higher filter order are investigated. Also comparisons with FIR filters are implemented in order to assess the possible advantages of the orthonormal filter banks. Numerical and experimental investigations show that significantly lower computational effort can be reached by the filter banks under certain conditions.

Are non-linearity effects of absorption important for MAX-DOAS observations?

NASA Astrophysics Data System (ADS)

Pukite, Janis; Wang, Yang; Wagner, Thomas

2017-04-01

For scattered light observations the absorption optical depth depends non-linearly on the trace gas concentrations if their absorption is strong. This is the case because the Beer-Lambert law is generally not applicable for scattered light measurements due to many (i.e. more than one) light paths contributing to the measurement. While in many cases a linear approximation can be made, for scenarios with strong absorption non-linear effects cannot always be neglected. This is especially the case for observation geometries with spatially extended and diffuse light paths, especially in satellite limb geometry but also for nadir measurements as well. Fortunately the effects of non-linear effects can be quantified by means of expanding the radiative transfer equation in a Taylor series with respect to the trace gas absorption coefficients. Herewith if necessary (1) the higher order absorption structures can be described as separate fit parameters in the DOAS fit and (2) the algorithm constraints of retrievals of VCDs and profiles can be improved by considering higher order sensitivity parameters. In this study we investigate the contribution of the higher order absorption structures for MAX-DOAS observation geometry for different atmospheric and ground properties (cloud and aerosol effects, trace gas amount, albedo) and geometry (different Sun and viewing angles).

Pressure-induced structural change in liquid GeI4.

PubMed

Fuchizaki, Kazuhiro; Nishimura, Hironori; Hase, Takaki; Saitoh, Hiroyuki

2017-12-27

The similarity in the shape of the melting curve of GeI 4 to that of SnI 4 suggests that a liquid-liquid transition as observed in liquid SnI 4 is also expected to occur in liquid GeI 4 . Because the slope of the melting curve of GeI 4 abruptly changes at around 3 GPa, in situ synchrotron diffraction measurements were conducted to examine closely the structural changes upon compression at around 3 GPa. The reduced radial distribution functions of the high- and low-pressure liquid states of GeI 4 share the same feature inherent in the high-pressure (high-density) and low-pressure (low-density) radial distribution functions of liquid SnI 4 . This feature allows us to introduce local order parameters that we may use to observe the transition. Unlike the transition in liquid SnI 4 , the transition from the low-pressure to the high-pressure structure seems sluggish. We speculate that the liquid-liquid critical point of GeI 4 is no longer a thermodynamically stable state and is slightly located below the melting curve. As a result, the structural change is said to be a crossover rather than a transition. The behavior of the local-order parameters implies a metastable extension of the liquid-liquid phase boundary with a negative slope.

Economic evaluation in chronic pain: a systematic review and de novo flexible economic model.

PubMed

Sullivan, W; Hirst, M; Beard, S; Gladwell, D; Fagnani, F; López Bastida, J; Phillips, C; Dunlop, W C N

2016-07-01

There is unmet need in patients suffering from chronic pain, yet innovation may be impeded by the difficulty of justifying economic value in a field beset by data limitations and methodological variability. A systematic review was conducted to identify and summarise the key areas of variability and limitations in modelling approaches in the economic evaluation of treatments for chronic pain. The results of the literature review were then used to support the development of a fully flexible open-source economic model structure, designed to test structural and data assumptions and act as a reference for future modelling practice. The key model design themes identified from the systematic review included: time horizon; titration and stabilisation; number of treatment lines; choice/ordering of treatment; and the impact of parameter uncertainty (given reliance on expert opinion). Exploratory analyses using the model to compare a hypothetical novel therapy versus morphine as first-line treatments showed cost-effectiveness results to be sensitive to structural and data assumptions. Assumptions about the treatment pathway and choice of time horizon were key model drivers. Our results suggest structural model design and data assumptions may have driven previous cost-effectiveness results and ultimately decisions based on economic value. We therefore conclude that it is vital that future economic models in chronic pain are designed to be fully transparent and hope our open-source code is useful in order to aspire to a common approach to modelling pain that includes robust sensitivity analyses to test structural and parameter uncertainty.

Reduced-Order Structure-Preserving Model for Parallel-Connected Three-Phase Grid-Tied Inverters

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

Johnson, Brian B; Purba, Victor; Jafarpour, Saber

Next-generation power networks will contain large numbers of grid-connected inverters satisfying a significant fraction of system load. Since each inverter model has a relatively large number of dynamic states, it is impractical to analyze complex system models where the full dynamics of each inverter are retained. To address this challenge, we derive a reduced-order structure-preserving model for parallel-connected grid-tied three-phase inverters. Here, each inverter in the system is assumed to have a full-bridge topology, LCL filter at the point of common coupling, and the control architecture for each inverter includes a current controller, a power controller, and a phase-locked loopmore » for grid synchronization. We outline a structure-preserving reduced-order inverter model with lumped parameters for the setting where the parallel inverters are each designed such that the filter components and controller gains scale linearly with the power rating. By structure preserving, we mean that the reduced-order three-phase inverter model is also composed of an LCL filter, a power controller, current controller, and PLL. We show that the system of parallel inverters can be modeled exactly as one aggregated inverter unit and this equivalent model has the same number of dynamical states as any individual inverter in the system. Numerical simulations validate the reduced-order model.« less

Probing methane hydrate nucleation through the forward flux sampling method.

PubMed

Bi, Yuanfei; Li, Tianshu

2014-11-26

Understanding the nucleation of hydrate is the key to developing effective strategies for controlling methane hydrate formation. Here we present a computational study of methane hydrate nucleation, by combining the forward flux sampling (FFS) method and the coarse-grained water model mW. To facilitate the application of FFS in studying the formation of methane hydrate, we developed an effective order parameter λ on the basis of the topological analysis of the tetrahedral network. The order parameter capitalizes the signature of hydrate structure, i.e., polyhedral cages, and is capable of efficiently distinguishing hydrate from ice and liquid water while allowing the formation of different hydrate phases, i.e., sI, sII, and amorphous. Integration of the order parameter λ with FFS allows explicitly computing hydrate nucleation rates and obtaining an ensemble of nucleation trajectories under conditions where spontaneous hydrate nucleation becomes too slow to occur in direct simulation. The convergence of the obtained hydrate nucleation rate was found to depend crucially on the convergence of the spatial distribution for the spontaneously formed hydrate seeds obtained from the initial sampling of FFS. The validity of the approach is also verified by the agreement between the calculated nucleation rate and that inferred from the direct simulation. Analyzing the obtained large ensemble of hydrate nucleation trajectories, we show hydrate formation at 220 K and 500 bar is initiated by the nucleation events occurring in the vicinity of water-methane interface, and facilitated by a gradual transition from amorphous to crystalline structure. The latter provides the direct support to the proposed two-step nucleation mechanism of methane hydrate.

Characterization of complex networks by higher order neighborhood properties

NASA Astrophysics Data System (ADS)

Andrade, R. F. S.; Miranda, J. G. V.; Pinho, S. T. R.; Lobão, T. P.

2008-01-01

A concept of higher order neighborhood in complex networks, introduced previously [Phys. Rev. E 73, 046101 (2006)], is systematically explored to investigate larger scale structures in complex networks. The basic idea is to consider each higher order neighborhood as a network in itself, represented by a corresponding adjacency matrix, and to settle a plenty of new parameters in order to obtain a best characterization of the whole network. Usual network indices are then used to evaluate the properties of each neighborhood. The identification of high order neighborhoods is also regarded as intermediary step towards the evaluation of global network properties, like the diameter, average shortest path between node, and network fractal dimension. Results for a large number of typical networks are presented and discussed.

Survey of shock-wave structures of smooth-particle granular flows.

PubMed

Padgett, D A; Mazzoleni, A P; Faw, S D

2015-12-01

We show the effects of simulated supersonic granular flow made up of smooth particles passing over two prototypical bodies: a wedge and a disk. We describe a way of computationally identifying shock wave locations in granular flows and tabulate the shock wave locations for flow over wedges and disks. We quantify the shock structure in terms of oblique shock angle for wedge impediments and shock standoff distance for disk impediments. We vary granular flow parameters including upstream volume fraction, average upstream velocity, granular temperature, and the collision coefficient of restitution. Both wedges and disks have been used in the aerospace community as prototypical impediments to flowing air in order to investigate the fundamentally different shock structures emanating from sharp and blunt bodies, and we present these results in order to increase the understanding of the fundamental behavior of supersonic granular flow.

A clock steering method: using a third-order type 3 DPLL equivalent to a Kalman filter with a delay

NASA Astrophysics Data System (ADS)

Wu, Yiwei; Gong, Hang; Zhu, Xiangwei; Ou, Gang

2015-12-01

In this paper we propose a new clock steering method, which uses a third-order type 3 digital phase locked loop (DPLL) which is equivalent to a Kalman filter with a delay. A general overview of the theoretical framework is described in detail including the transfer functions, the structure and control values, the specifications, and the approach to choosing a parameter. Simulations show that the performance of the time and frequency steering errors and the frequency stability are quite desirable. Comparing with traditional clock steering methods, it is easier to work with just one parameter. The DPLL method satisfies the requirements of generating a local representation of universal time coordinated and the system time of a global navigation satellite system.

Method for analyzing soil structure according to the size of structural elements

NASA Astrophysics Data System (ADS)

Wieland, Ralf; Rogasik, Helmut

2015-02-01

The soil structure in situ is the result of cropping history and soil development over time. It can be assessed by the size distribution of soil structural elements such as air-filled macro-pores, aggregates and stones, which are responsible for important water and solute transport processes, gas exchange, and the stability of the soil against compacting and shearing forces exerted by agricultural machinery. A method was developed to detect structural elements of the soil in selected horizontal slices of soil core samples with different soil structures in order for them to be implemented accordingly. In the second step, a fitting tool (Eureqa) based on artificial programming was used to find a general function to describe ordered sets of detected structural elements. It was shown that all the samples obey a hyperbolic function: Y(k) = A /(B + k) , k ∈ { 0 , 1 , 2 , … }. This general behavior can be used to develop a classification method based on parameters {A and B}. An open source software program in Python was developed, which can be downloaded together with a selection of soil samples.

Stress influenced trapping processes in Si based multi-quantum well structures and heavy ions implanted Si

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

Ciurea, Magdalena Lidia, E-mail: ciurea@infim.ro; Lazanu, Sorina, E-mail: ciurea@infim.ro

2014-10-06

Multi-quantum well structures and Si wafers implanted with heavy iodine and bismuth ions are studied in order to evaluate the influence of stress on the parameters of trapping centers. The experimental method of thermostimullatedcurrents without applied bias is used, and the trapping centers are filled by illumination. By modeling the discharge curves, we found in multilayered structures the parameters of both 'normal' traps and 'stress-induced' ones, the last having a Gaussian-shaped temperature dependence of the cross section. The stress field due to the presence of stopped heavy ions implanted into Si was modeled by a permanent electric field. The increasemore » of the strain from the neighborhood of I ions to the neighborhood of Bi ions produces the broadening of some energy levels and also a temperature dependence of the cross sections for all levels.« less

Stress influenced trapping processes in Si based multi-quantum well structures and heavy ions implanted Si

NASA Astrophysics Data System (ADS)

Ciurea, Magdalena Lidia; Lazanu, Sorina

2014-10-01

Multi-quantum well structures and Si wafers implanted with heavy iodine and bismuth ions are studied in order to evaluate the influence of stress on the parameters of trapping centers. The experimental method of thermostimullatedcurrents without applied bias is used, and the trapping centers are filled by illumination. By modeling the discharge curves, we found in multilayered structures the parameters of both 'normal' traps and 'stress-induced' ones, the last having a Gaussian-shaped temperature dependence of the cross section. The stress field due to the presence of stopped heavy ions implanted into Si was modeled by a permanent electric field. The increase of the strain from the neighborhood of I ions to the neighborhood of Bi ions produces the broadening of some energy levels and also a temperature dependence of the cross sections for all levels.

A kinetic model for the characteristic surface morphologies of thin films by directional vapor deposition

NASA Astrophysics Data System (ADS)

Li, Kun-Dar; Huang, Po-Yu

2017-12-01

In order to simulate a process of directional vapor deposition, in this study, a numerical approach was applied to model the growth and evolution of surface morphologies for the crystallographic structures of thin films. The critical factors affecting the surface morphologies in a deposition process, such as the crystallographic symmetry, anisotropic interfacial energy, shadowing effect, and deposition rate, were all enclosed in the theoretical model. By altering the parameters of crystallographic symmetry in the structures, the faceted nano-columns with rectangular and hexagonal shapes were established in the simulation results. Furthermore, for revealing the influences of the anisotropic strength and the deposition rate theoretically on the crystallographic structure formations, various parameters adjusted in the numerical calculations were also investigated. Not only the morphologies but also the surface roughnesses for different processing conditions were distinctly demonstrated with the quantitative analysis of the simulations.

Thermodynamic properties and static structure factor for a Yukawa fluid in the mean spherical approximation.

PubMed

Montes-Perez, J; Cruz-Vera, A; Herrera, J N

2011-12-01

This work presents the full analytic expressions for the thermodynamic properties and the static structure factor for a hard sphere plus 1-Yukawa fluid within the mean spherical approximation. To obtain these properties of the fluid type Yukawa analytically it was necessary to solve an equation of fourth order for the scaling parameter on a large scale. The physical root of this equation was determined by imposing physical conditions. The results of this work are obtained from seminal papers of Blum and Høye. We show that is not necessary the use the series expansion to solve the equation for the scaling parameter. We applied our theoretical result to find the thermodynamic and the static structure factor for krypton. Our results are in good agreement with those obtained in an experimental form or by simulation using the Monte Carlo method.

Comparison and experimental validation of two potential resonant viscosity sensors in the kilohertz range

NASA Astrophysics Data System (ADS)

Lemaire, Etienne; Heinisch, Martin; Caillard, Benjamin; Jakoby, Bernhard; Dufour, Isabelle

2013-08-01

Oscillating microstructures are well established and find application in many fields. These include force sensors, e.g. AFM micro-cantilevers or accelerometers based on resonant suspended plates. This contribution presents two vibrating mechanical structures acting as force sensors in liquid media in order to measure hydrodynamic interactions. Rectangular cross section microcantilevers as well as circular cross section wires are investigated. Each structure features specific benefits, which are discussed in detail. Furthermore, their mechanical parameters and their deflection in liquids are characterized. Finally, an inverse analytical model is applied to calculate the complex viscosity near the resonant frequency for both types of structures. With this approach it is possible to determine rheological parameters in the kilohertz range in situ within a few seconds. The monitoring of the complex viscosity of yogurt during the fermentation process is used as a proof of concept to qualify at least one of the two sensors in opaque mixtures.

Anisotropy of the Cosmic Microwave Background Radiation on Large and Medium Angular Scales

NASA Technical Reports Server (NTRS)

Houghton, Anthony; Timbie, Peter

1998-01-01

This grant has supported work at Brown University on measurements of the 2.7 K Cosmic Microwave Background Radiation (CMB). The goal has been to characterize the spatial variations in the temperature of the CMB in order to understand the formation of large-scale structure in the universe. We have concurrently pursued two measurements using millimeter-wave telescopes carried aloft by scientific balloons. Both systems operate over a range of wavelengths, chosen to allow spectral removal of foreground sources such as the atmosphere, Galaxy, etc. The angular resolution of approx. 25 arcminutes is near the angular scale at which the most structure is predicted by current models to be visible in the CMB angular power spectrum. The main goal is to determine the angular scale of this structure; in turn we can infer the density parameter, Omega, for the universe as well as other cosmological parameters, such as the Hubble constant.

Progress in multirate digital control system design

NASA Technical Reports Server (NTRS)

Berg, Martin C.; Mason, Gregory S.

1991-01-01

A new methodology for multirate sampled-data control design based on a new generalized control law structure, two new parameter-optimization-based control law synthesis methods, and a new singular-value-based robustness analysis method are described. The control law structure can represent multirate sampled-data control laws of arbitrary structure and dynamic order, with arbitrarily prescribed sampling rates for all sensors and update rates for all processor states and actuators. The two control law synthesis methods employ numerical optimization to determine values for the control law parameters. The robustness analysis method is based on the multivariable Nyquist criterion applied to the loop transfer function for the sampling period equal to the period of repetition of the system's complete sampling/update schedule. The complete methodology is demonstrated by application to the design of a combination yaw damper and modal suppression system for a commercial aircraft.

SAPO-34/AlMCM-41, as a novel hierarchical nanocomposite: preparation, characterization and investigation of synthesis factors using response surface methodology

NASA Astrophysics Data System (ADS)

Roohollahi, Hossein; Halladj, Rouein; Askari, Sima; Yaripour, Fereydoon

2018-06-01

SAPO-34/AlMCM-41, as a new hierarchical nanocomposite was successfully synthesized via hydrothermal and dry-gel conversion. In an experimental and statistical study, effect of five input parameters including synthesis period, drying temperature, NaOH/Si, water/dried-gel and SAPO% were investigated on range-order degree of mesochannels and the relative crystallinity. X-ray diffraction (XRD) patterns were recorded to characterize the ordered AlMCM-41 and crystalline SAPO-34 structures. Nitrogen adsorption-desorption technique, scanning electron microscopy (SEM), field-emission SEM (FESEM) equipped with an energy-dispersive X-ray spectroscopy (EDS-Map) and transmission electron microscopy (TEM) were used to study the textural properties, morphology and surface elemental composition. Two reduced polynomials were fitted to the responses with good precision. Further, based on analysis of variances, SAPO% and time duration of dry-gel conversion were observed as the most effective parameters on the composite structure. The hierarchical porosity, narrow pore size distribution, high external surface area and large specific pore volume were of interesting characteristics for this novel nanocomposite.

A spatial panel ordered-response model with application to the analysis of urban land-use development intensity patterns

NASA Astrophysics Data System (ADS)

Ferdous, Nazneen; Bhat, Chandra R.

2013-01-01

This paper proposes and estimates a spatial panel ordered-response probit model with temporal autoregressive error terms to analyze changes in urban land development intensity levels over time. Such a model structure maintains a close linkage between the land owner's decision (unobserved to the analyst) and the land development intensity level (observed by the analyst) and accommodates spatial interactions between land owners that lead to spatial spillover effects. In addition, the model structure incorporates spatial heterogeneity as well as spatial heteroscedasticity. The resulting model is estimated using a composite marginal likelihood (CML) approach that does not require any simulation machinery and that can be applied to data sets of any size. A simulation exercise indicates that the CML approach recovers the model parameters very well, even in the presence of high spatial and temporal dependence. In addition, the simulation results demonstrate that ignoring spatial dependency and spatial heterogeneity when both are actually present will lead to bias in parameter estimation. A demonstration exercise applies the proposed model to examine urban land development intensity levels using parcel-level data from Austin, Texas.

Food structure: Its formation and relationships with other properties.

PubMed

Joardder, Mohammad U H; Kumar, Chandan; Karim, M A

2017-04-13

Food materials are complex in nature as it has heterogeneous, amorphous, hygroscopic and porous properties. During processing, microstructure of food materials changes which significantly affects other properties of food. An appropriate understanding of the microstructure of the raw food material and its evolution during processing is critical in order to understand and accurately describe dehydration processes and quality anticipation. This review critically assesses the factors that influence the modification of microstructure in the course of drying of fruits and vegetables. The effect of simultaneous heat and mass transfer on microstructure in various drying methods is investigated. Effects of changes in microstructure on other functional properties of dried foods are discussed. After an extensive review of the literature, it is found that development of food structure significantly depends on fresh food properties and process parameters. Also, modification of microstructure influences the other properties of final product. An enhanced understanding of the relationships between food microstructure, drying process parameters and final product quality will facilitate the energy efficient optimum design of the food processor in order to achieve high-quality food.

Experiments in free shear flows: Status and needs for the future

NASA Technical Reports Server (NTRS)

Kline, S. J.; Coles, D. E.; Eggers, J. M.; Harsha, P. T.

1973-01-01

Experiments in free turbulent flows are recommended with the primary concern placed on classical flows in order to augment understanding and for model building. Five classes of experiments dealing with classical free turbulent flows are outlined and proposed as being of particular significance for the near future. These classes include the following: (1) Experiments clarifying the effect of density variation owing to use of different gases, with and without the additional effect of density variation due to high Mach number or other effects; (2) experiments clarifying the role and importance of various parameters which determine the behavior of the near field as well as the condictions under which any of these parameters can be neglected; (3) experiments determining the cumulative effect of initial conditions in terms of distance to fully established flow; (4) experiments for cases where two layers of distinctly different initial turbulence structure flow side by side at the same mean speed; and (5) experiment using contemporary experimental techniques to study structure in free turbulent shear flows in order to compliment and support contemporary work on boundary layers.

Metallic coatings of microelectromechanical structures at low temperatures: Stress, elasticity, and nonlinear dissipation

NASA Astrophysics Data System (ADS)

Collin, E.; Kofler, J.; Lakhloufi, S.; Pairis, S.; Bunkov, Yu. M.; Godfrin, H.

2010-06-01

We present mechanical measurements performed at low temperatures on cantilever-based microelectromechanical structures coated with a metallic layer. Two very different coatings are presented in order to illustrate the capabilities of the present approach, namely (soft) aluminum and (hard) niobium oxide. The temperature is used as a control parameter to access materials properties. We benefit from low temperature techniques to extract a phase-resolved measurement of the first mechanical resonance mode in cryogenic vacuum. By repeating the experiment on the same samples, after multiple metallic depositions, we can determine accurately the contribution of the coating layers to the mechanical properties in terms of surface stress, additional mass, additional elasticity, and damping. Analytic theoretical expressions are derived and used to fit the data. Taking advantage of the extremely broad dynamic range provided by the technique, we can measure the anelasticity of the thin metallic film. The key parameters describing the metals' dynamics are analyzed in an original way in order to provide new experimental grounds for future theoretical modelings of the underlying mechanisms.

How Sensitive Are Transdermal Transport Predictions by Microscopic Stratum Corneum Models to Geometric and Transport Parameter Input?

PubMed

Wen, Jessica; Koo, Soh Myoung; Lape, Nancy

2018-02-01

While predictive models of transdermal transport have the potential to reduce human and animal testing, microscopic stratum corneum (SC) model output is highly dependent on idealized SC geometry, transport pathway (transcellular vs. intercellular), and penetrant transport parameters (e.g., compound diffusivity in lipids). Most microscopic models are limited to a simple rectangular brick-and-mortar SC geometry and do not account for variability across delivery sites, hydration levels, and populations. In addition, these models rely on transport parameters obtained from pure theory, parameter fitting to match in vivo experiments, and time-intensive diffusion experiments for each compound. In this work, we develop a microscopic finite element model that allows us to probe model sensitivity to variations in geometry, transport pathway, and hydration level. Given the dearth of experimentally-validated transport data and the wide range in theoretically-predicted transport parameters, we examine the model's response to a variety of transport parameters reported in the literature. Results show that model predictions are strongly dependent on all aforementioned variations, resulting in order-of-magnitude differences in lag times and permeabilities for distinct structure, hydration, and parameter combinations. This work demonstrates that universally predictive models cannot fully succeed without employing experimentally verified transport parameters and individualized SC structures. Copyright © 2018 American Pharmacists Association®. Published by Elsevier Inc. All rights reserved.

Filtering higher-order laser modes using leaky plasma channels

NASA Astrophysics Data System (ADS)

Djordjević, B. Z.; Benedetti, C.; Schroeder, C. B.; Esarey, E.; Leemans, W. P.

2018-01-01

Plasma structures based on leaky channels are proposed to filter higher-order laser mode content. The evolution and propagation of non-Gaussian laser pulses in leaky channels are studied, and it is shown that, for appropriate laser-plasma parameters, the higher-order laser mode content of the pulse may be removed while the fundamental mode remains well-guided. The behavior of multi-mode laser pulses is described analytically and numerically using envelope equations, including the derivation of the leakage coefficients, and compared to particle-in-cell simulations. Laser pulse propagation, with reduced higher-order mode content, improves guiding in parabolic plasma channels, enabling extended interaction lengths for laser-plasma accelerator applications.

Active vibration and noise control of vibro-acoustic system by using PID controller

NASA Astrophysics Data System (ADS)

Li, Yunlong; Wang, Xiaojun; Huang, Ren; Qiu, Zhiping

2015-07-01

Active control simulation of the acoustic and vibration response of a vibro-acoustic cavity of an airplane based on a PID controller is presented. A full numerical vibro-acoustic model is developed by using an Eulerian model, which is a coupled model based on the finite element formulation. The reduced order model, which is used to design the closed-loop control system, is obtained by the combination of modal expansion and variable substitution. Some physical experiments are made to validate and update the full-order and the reduced-order numerical models. Optimization of the actuator placement is employed in order to get an effective closed-loop control system. For the controller design, an iterative method is used to determine the optimal parameters of the PID controller. The process is illustrated by the design of an active noise and vibration control system for a cavity structure. The numerical and experimental results show that a PID-based active control system can effectively suppress the noise inside the cavity using a sound pressure signal as the controller input. It is also possible to control the noise by suppressing the vibration of the structure using the structural displacement signal as the controller input. For an airplane cavity structure, considering the issue of space-saving, the latter is more suitable.

Nanostructured Block Copolymer Solutions and Composites: Mechanical and Structural Properties

NASA Astrophysics Data System (ADS)

Walker, Lynn

2015-03-01

Self-assembled block copolymer templates are used to control the nanoscale structure of materials that would not otherwise order in solution. In this work, we have developed a technique to use close-packed cubic and cylindrical mesophases of a thermoreversible block copolymer (PEO-PPO-PEO) to impart spatial order on dispersed nanoparticles. The thermoreversible nature of the template allows for the dispersion of particles synthesized outside the template. This feature extends the applicability of this templating method to many particle-polymer systems, including proteins, and also permits a systematic evaluation of the impact of design parameters on the structure and mechanical properties of the nanocomposites. The criteria for forming co-crystals have been characterized using small-angle scatting and the mechanical properties of these soft crystals determined. Numerous crystal structures have been reported for the block copolymer system and we have taken advantage of several to generate soft co-crystals. The result of this templating is spatially ordered nanoparticle arrays embedded within the block copolymer nanostructure. These soft materials can be shear aligned into crystals with long range order and this shear alignment is discussed. Finally, the dynamics of nanoparticles within the nanostructured material are characterized with fluorescence recovery after photobleaching (FRAP). The applications and general behavior of these nanostructured hydrogels are outlined.

Analytical design of modified Smith predictor for unstable second-order processes with time delay

NASA Astrophysics Data System (ADS)

Ajmeri, Moina; Ali, Ahmad

2017-06-01

In this paper, a modified Smith predictor using three controllers, namely, stabilising (Gc), set-point tracking (Gc1), and load disturbance rejection (Gc2) controllers is proposed for second-order unstable processes with time delay. Controllers of the proposed structure are tuned using direct synthesis approach as this method enables the user to achieve a trade-off between the performance and robustness by adjusting a single design parameter. Furthermore, suitable values of the tuning parameters are recommended after studying their effect on the closed-loop performance and robustness. This is the main advantage of the proposed work over other recently published manuscripts, where authors provide only suitable ranges for the tuning parameters in spite of giving their suitable values. Simulation studies show that the proposed method results in satisfactory performance and improved robustness as compared to the recently reported control schemes. It is observed that the proposed scheme is able to work in the noisy environment also.

Thermodynamic, electronic and magnetic properties of intermetallic compounds through statistical models

NASA Astrophysics Data System (ADS)

Cadeville, M. C.; Pierron-Bohnes, V.; Bouzidi, L.; Sanchez, J. M.

1993-01-01

Local and average electronic and magnetic properties of transition metal alloys are strongly correlated to the distribution of atoms on the lattice sites. The ability of some systems to form long range ordered structures at low temperature allows to discuss their properties in term of well identified occupation operators as those related to long range order (LRO) parameters. We show that using theoretical determinations of these LRO parameters through statistical models like the cluster variation method (CVM) developed to simulate the experimental phase diagrams, we are able to reproduce a lot of physical properties. In this paper we focus on two points: (i) a comparison between CVM results and an experimental determination of the LRO parameter by NMR at 59Co in a CoPt3 compound, and (ii) the modelling of the resistivity of ferromagnetic and paramagnetic intermetallic compounds belonging to Co-Pt, Ni-Pt and Fe-Al systems. All experiments were performed on samples in identified thermodynamic states, implying that kinetic effects are thoroughly taken into account.

Optimization of PZT ceramic IDT sensors for health monitoring of structures.

PubMed

Takpara, Rafatou; Duquennoy, Marc; Ouaftouh, Mohammadi; Courtois, Christian; Jenot, Frédéric; Rguiti, Mohamed

2017-08-01

Surface acoustic waves (SAW) are particularly suited to effectively monitoring and characterizing structural surfaces (condition of the surface, coating, thin layer, micro-cracks…) as their energy is localized on the surface, within approximately one wavelength. Conventionally, in non-destructive testing, wedge sensors are used to the generation guided waves but they are especially suited to flat surfaces and sized for a given type material (angle of refraction). Additionally, these sensors are quite expensive so it is quite difficult to leave the sensors permanently on the structure for its health monitoring. Therefore we are considering in this study, another type of ultrasonic sensors, able to generate SAW. These sensors are interdigital sensors or IDT sensors for InterDigital Transducer. This paper focuses on optimization of IDT sensors for non-destructive structural testing by using PZT ceramics. The challenge was to optimize the dimensional parameters of the IDT sensors in order to efficiently generate surface waves. Acoustic tests then confirmed these parameters. Copyright © 2017 Elsevier B.V. All rights reserved.

Forward and inverse models of electromagnetic scattering from layered media with rough interfaces

NASA Astrophysics Data System (ADS)

Tabatabaeenejad, Seyed Alireza

This work addresses the problem of electromagnetic scattering from layered dielectric structures with rough boundaries and the associated inverse problem of retrieving the subsurface parameters of the structure using the scattered field. To this end, a forward scattering model based on the Small Perturbation Method (SPM) is developed to calculate the first-order spectral-domain bistatic scattering coefficients of a two-layer rough surface structure. SPM requires the boundaries to be slightly rough compared to the wavelength, but to understand the range of applicability of this method in scattering from two-layer rough surfaces, its region of validity is investigated by comparing its output with that of a first principle solver that does not impose roughness restrictions. The Method of Moments (MoM) is used for this purpose. Finally, for retrieval of the model parameters of the layered structure using scattered field, an inversion scheme based on the Simulated Annealing method is investigated and a strategy is proposed to address convergence to local minimum.

Growth optimization and electronic structure of ultrathin CoO films on Ag(001): A LEED and photoemission study

NASA Astrophysics Data System (ADS)

Barman, Sukanta; Menon, Krishnakumar S. R.

2018-04-01

We present here a detailed growth optimization of CoO thin film on Ag(001) involving the effects of different growth parameters on the electronic structure. A well-ordered stoichiometric growth of 5 ML CoO film has been observed at 473 K substrate temperature and 1 × 10-6 mbar oxygen partial pressure. The growth at lower substrate temperature and oxygen partial pressure show non-stoichiometric impurity phases which have been investigated further to correlate the growth parameters with surface electronic structure. The coverage dependent valence band electronic structure of the films grown at optimized condition reveals the presence of interfacial states near the Fermi edge (EF) for lower film coverages. Presence of interfacial states in the stoichiometric films rules out their defect-induced origin. We argue that this is an intrinsic feature of transition metal monoxides like NiO, CoO, MnO in the low coverage regime.

Local structural and chemical ordering of nanosized Pt3±δCo probed by multiple-scattering x-ray absorption spectroscopy

NASA Astrophysics Data System (ADS)

Greco, Giorgia; Witkowska, Agnieszka; Principi, Emiliano; Minicucci, Marco; di Cicco, Andrea

2011-04-01

This work reports a detailed investigation of the local structure and chemical disorder of a Pt3±δCo thin film and Pt3±δCo nanoparticles. We have used a combination of techniques including x-ray absorption spectroscopy (XAS), x-ray diffraction (XRD), and high-resolution transmission electron microscopy (TEM). High-quality XAS spectra at the Co K edge and Pt L3 edge have been analyzed using double-edge multiple-scattering data analysis. Structural extended x-ray absorption fine structure (EXAFS) refinements have been performed accounting for the reduction of the coordination numbers and degeneracy of three-atom configurations, resulting from the measured size distribution and stoichiometry. The important effect of chemical ordering on pair and three-atom configurations has been studied using computer simulations based on a simple model accounting for substitutional disorder, defined by an order parameter s. It has been found that individual EXAFS signals related to the minority species (Co) are extremely sensitive to substitutional disorder so their intensities, especially those of the collinear three-atom configurations, can be used as a measure of the ordering level. The thin film has been found to be chemically disordered (s⩽0.4), in agreement with previous estimates. The Pt3±δCo nanoalloy has been found to be partially ordered (s=0.6±0.1) while the local structure around Co atoms is characterized by a higher level of structural disorder as compared to the bulk-like thin film. The robust approach for nanomaterial characterization used in this work combining different techniques can, in principle, be applied for structural refinements of any binary nanocrystalline functional system.

Stochastic inversion of cross-borehole radar data from metalliferous vein detection

NASA Astrophysics Data System (ADS)

Zeng, Zhaofa; Huai, Nan; Li, Jing; Zhao, Xueyu; Liu, Cai; Hu, Yingsa; Zhang, Ling; Hu, Zuzhi; Yang, Hui

2017-12-01

In the exploration and evaluation of the metalliferous veins with a cross-borehole radar system, traditional linear inversion methods (least squares inversion, LSQR) only get indirect parameters (permittivity, resistivity, or velocity) to estimate the target structure. They cannot accurately reflect the geological parameters of the metalliferous veins’ media properties. In order to get the intrinsic geological parameters and internal distribution, in this paper, we build a metalliferous veins model based on the stochastic effective medium theory, and carry out stochastic inversion and parameter estimation based on the Monte Carlo sampling algorithm. Compared with conventional LSQR, the stochastic inversion can get higher resolution inversion permittivity and velocity of the target body. We can estimate more accurately the distribution characteristics of abnormality and target internal parameters. It provides a new research idea to evaluate the properties of complex target media.

Three-Dimensional High-Order Spectral Finite Volume Method for Unstructured Grids

NASA Technical Reports Server (NTRS)

Liu, Yen; Vinokur, Marcel; Wang, Z. J.; Kwak, Dochan (Technical Monitor)

2002-01-01

Many areas require a very high-order accurate numerical solution of conservation laws for complex shapes. This paper deals with the extension to three dimensions of the Spectral Finite Volume (SV) method for unstructured grids, which was developed to solve such problems. We first summarize the limitations of traditional methods such as finite-difference, and finite-volume for both structured and unstructured grids. We then describe the basic formulation of the spectral finite volume method. What distinguishes the SV method from conventional high-order finite-volume methods for unstructured triangular or tetrahedral grids is the data reconstruction. Instead of using a large stencil of neighboring cells to perform a high-order reconstruction, the stencil is constructed by partitioning each grid cell, called a spectral volume (SV), into 'structured' sub-cells, called control volumes (CVs). One can show that if all the SV cells are partitioned into polygonal or polyhedral CV sub-cells in a geometrically similar manner, the reconstructions for all the SVs become universal, irrespective of their shapes, sizes, orientations, or locations. It follows that the reconstruction is reduced to a weighted sum of unknowns involving just a few simple adds and multiplies, and those weights are universal and can be pre-determined once for all. The method is thus very efficient, accurate, and yet geometrically flexible. The most critical part of the SV method is the partitioning of the SV into CVs. In this paper we present the partitioning of a tetrahedral SV into polyhedral CVs with one free parameter for polynomial reconstructions up to degree of precision five. (Note that the order of accuracy of the method is one order higher than the reconstruction degree of precision.) The free parameter will be determined by minimizing the Lebesgue constant of the reconstruction matrix or similar criteria to obtain optimized partitions. The details of an efficient, parallelizable code to solve three-dimensional problems for any order of accuracy are then presented. Important aspects of the data structure are discussed. Comparisons with the Discontinuous Galerkin (DG) method are made. Numerical examples for wave propagation problems are presented.

Structural reliability methods: Code development status

NASA Astrophysics Data System (ADS)

Millwater, Harry R.; Thacker, Ben H.; Wu, Y.-T.; Cruse, T. A.

1991-05-01

The Probabilistic Structures Analysis Method (PSAM) program integrates state of the art probabilistic algorithms with structural analysis methods in order to quantify the behavior of Space Shuttle Main Engine structures subject to uncertain loadings, boundary conditions, material parameters, and geometric conditions. An advanced, efficient probabilistic structural analysis software program, NESSUS (Numerical Evaluation of Stochastic Structures Under Stress) was developed as a deliverable. NESSUS contains a number of integrated software components to perform probabilistic analysis of complex structures. A nonlinear finite element module NESSUS/FEM is used to model the structure and obtain structural sensitivities. Some of the capabilities of NESSUS/FEM are shown. A Fast Probability Integration module NESSUS/FPI estimates the probability given the structural sensitivities. A driver module, PFEM, couples the FEM and FPI. NESSUS, version 5.0, addresses component reliability, resistance, and risk.

Structural reliability methods: Code development status

NASA Technical Reports Server (NTRS)

Millwater, Harry R.; Thacker, Ben H.; Wu, Y.-T.; Cruse, T. A.

1991-01-01

The Probabilistic Structures Analysis Method (PSAM) program integrates state of the art probabilistic algorithms with structural analysis methods in order to quantify the behavior of Space Shuttle Main Engine structures subject to uncertain loadings, boundary conditions, material parameters, and geometric conditions. An advanced, efficient probabilistic structural analysis software program, NESSUS (Numerical Evaluation of Stochastic Structures Under Stress) was developed as a deliverable. NESSUS contains a number of integrated software components to perform probabilistic analysis of complex structures. A nonlinear finite element module NESSUS/FEM is used to model the structure and obtain structural sensitivities. Some of the capabilities of NESSUS/FEM are shown. A Fast Probability Integration module NESSUS/FPI estimates the probability given the structural sensitivities. A driver module, PFEM, couples the FEM and FPI. NESSUS, version 5.0, addresses component reliability, resistance, and risk.

Kinetics of Polydomain Ordering at Second-Order Phase Transitions (by the Example of the AuCu3 Alloy)

NASA Astrophysics Data System (ADS)

Feldman, E. P.; Stefanovich, L. I.; Gumennyk, K. V.

2008-08-01

Kinetics of polydomain spinodal ordering is studied in alloys of AuCu3 type. We introduce four non-conserved long-range order parameters whose sum, however, is conserved and, using the statistical approach, follow the temporal evolution of their random spatial distribution after a rapid temperature quench. A system of nonlinear differential equations for correlators of second and third order is derived. Asymptotical analysis of this system allows to investigate the scaling regime, which develops on the late stages of evolution and to extract additional information concerning the rate of decrease of the specific volume of disordered regions and the rate of decrease of the average thickness of antiphase boundaries. Comparison of these results to experimental data is given. The quench below the spinodal and the onset of long-range order may be separated by the incubation time, whose origin is different from that in first-order phase transitions. Numerical integration of equations for correlators shows also, that it is possible to prepare a sample in such a way that its further evolution will go with formation of transient kinetically slowed polydomain structures different from the final L12 structure.

Molecular dynamics simulations of shock waves in hydroxyl-terminated polybutadiene melts: Mechanical and structural responses

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

Fröhlich, Markus G., E-mail: FroehlichM@missouri.edu, E-mail: ThompsonDon@missouri.edu; Sewell, Thomas D., E-mail: SewellT@missouri.edu; Thompson, Donald L., E-mail: FroehlichM@missouri.edu, E-mail: ThompsonDon@missouri.edu

2014-01-14

The mechanical and structural responses of hydroxyl-terminated cis-1,4-polybutadiene melts to shock waves were investigated by means of all-atom non-reactive molecular dynamics simulations. The simulations were performed using the OPLS-AA force field but with the standard 12-6 Lennard-Jones potential replaced by the Buckingham exponential-6 potential to better represent the interactions at high compression. Monodisperse systems containing 64, 128, and 256 backbone carbon atoms were studied. Supported shock waves were generated by impacting the samples onto stationary pistons at impact velocities of 1.0, 1.5, 2.0, and 2.5 km s{sup −1}, yielding shock pressures between approximately 2.8 GPa and 12.5 GPa. Single-molecule structuralmore » properties (squared radii of gyration, asphericity parameters, and orientational order parameters) and mechanical properties (density, shock pressure, shock temperature, and shear stress) were analyzed using a geometric binning scheme to obtain spatio-temporal resolution in the reference frame centered on the shock front. Our results indicate that while shear stress behind the shock front is relieved on a ∼0.5 ps time scale, a shock-induced transition to a glass-like state occurs with a concomitant increase of structural relaxation times by several orders of magnitude.« less

Influence of elastic parameters on the evolution of elasticity modulus of thin films

NASA Astrophysics Data System (ADS)

Gacem, A.; Doghmane, A.; Hadjoub, Z.; Beldi, I.; Doghmane, M.

2012-09-01

In recent years, it appears many structures in the form of thin films or multilayers, used as coatings for surface protection, or to provide materials with new properties different from those of substrates. These properties are the subject of a growing number of studies in order to produce Nano or micro structures with different degrees of quality, and cost as well as the manufacture of thin film properties more functional and more controllable. As the thicknesses are close to micrometric or nanometric scales, the modulus of elasticity are difficult to measure and experimental results are rarely published in the literature. In this context, we propose an analytical qualitative methodology to describe the influence of acoustic parameters of thin films on the evolution of elastic moduli the most used. This method is based on the determination of the acoustic signature V(z) of several thin layers deposited on different substrates, as well the information on the propagation velocity of ultrasonic waves are obtained. Thus, the dispersion curves representing the variation of the modulus of elasticity (Young and the shear), were determined. We have noticed that, according to the type of substrate (light, medium or heavy), we observed the appearance of some anomalies in curves that are generally associated with changes in the acoustic properties of each of the examined layers. We have shown that these anomalies are mainly due to the effect loading, and represent one of the fundamental parameters determining the appearance or disappearance of a phenomenon and represent one of the basic parameters determining the appearance or disappearance of phenomena. Finally, we determine the Poisson ratio of thin films in order to calculate other elastic parameters such as the compressor modulus.

Unique Pressure Dependence of the Order-Disorder Transition Temperature of a Series of PEP-PDMS Diblock Copolymers

NASA Astrophysics Data System (ADS)

Mortensen, K.; Almdal, K.; Schwahn, D.; Frielinghaus, H.

1997-03-01

Studies of the phase behavior of polymer systems has proven that the sensitivity to fluctuations is much more distinct than originally anticipated based on theoretical arguments. In blends of homo-polymers, studies have revealed that fluctuations give rise to significant re-normalized critical behavior. It has been argued that the free volume causes an entropic contribution to the Flory-Huggins interaction parameter, \\chi, and is thereby responsible for the re-normalized behavior. In block copolymers fluctuations have even more pronounced effects, as it changes the second order critical point at f=0.5 to first order and additional complex phases are stabilized. Measurements of the structure factor S(q) of PEP-PDMS diblock copolymers have revealed unique character in the phase-diagram with re-entrant ordered structure. Moreover, an unexpected singularity in the conformational compressibility, as identified from the peak-position, q, is observed. In contrary to binary polymer blends, pressure does not affect the Ginzburg number.

Unifying mechanical and thermodynamic descriptions across the thioredoxin protein family.

PubMed

Mottonen, James M; Xu, Minli; Jacobs, Donald J; Livesay, Dennis R

2009-05-15

We compare various predicted mechanical and thermodynamic properties of nine oxidized thioredoxins (TRX) using a Distance Constraint Model (DCM). The DCM is based on a nonadditive free energy decomposition scheme, where entropic contributions are determined from rigidity and flexibility of structure based on distance constraints. We perform averages over an ensemble of constraint topologies to calculate several thermodynamic and mechanical response functions that together yield quantitative stability/flexibility relationships (QSFR). Applied to the TRX protein family, QSFR metrics display a rich variety of similarities and differences. In particular, backbone flexibility is well conserved across the family, whereas cooperativity correlation describing mechanical and thermodynamic couplings between the residue pairs exhibit distinctive features that readily standout. The diversity in predicted QSFR metrics that describe cooperativity correlation between pairs of residues is largely explained by a global flexibility order parameter describing the amount of intrinsic flexibility within the protein. A free energy landscape is calculated as a function of the flexibility order parameter, and key values are determined where the native-state, transition-state, and unfolded-state are located. Another key value identifies a mechanical transition where the global nature of the protein changes from flexible to rigid. The key values of the flexibility order parameter help characterize how mechanical and thermodynamic response is linked. Variation in QSFR metrics and key characteristics of global flexibility are related to the native state X-ray crystal structure primarily through the hydrogen bond network. Furthermore, comparison of three TRX redox pairs reveals differences in thermodynamic response (i.e., relative melting point) and mechanical properties (i.e., backbone flexibility and cooperativity correlation) that are consistent with experimental data on thermal stabilities and NMR dynamical profiles. The results taken together demonstrate that small-scale structural variations are amplified into discernible global differences by propagating mechanical couplings through the H-bond network.

Structural studies of TiC{sub 1−x}O{sub x} solid solution by Rietveld refinement and first-principles calculations

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

Jiang, Bo, E-mail: youqin5912@yahoo.com.cn; Hou, Na; Huang, Shanyan

2013-08-15

The lattice parameters, structural stability and electronic structure of titanium oxycarbides (TiC{sub 1−x}O{sub x}, 0≤x≤1) solid solution were investigated by Rietveld refinement and first-principles calculations. Series of TiC{sub 1−x}O{sub x} were precisely synthesized by sintering process under the vacuum. Rietveld refinement results of XRD patterns show the properties of continuous solid solution in TiC{sub 1−x}O{sub x} over the whole composition range. The lattice parameters vary from 0.4324 nm to 0.4194 nm decreasing with increasing oxygen concentration. Results of first-principles calculations reveal that the disorder C/O structure is stable than the order C/O structure. Further investigations of the vacancy in Ti{submore » 1−Va}(C{sub 1−x}O{sub x}){sub 1−Va} solid solution present that the structure of vacancy segregated in TiO-part is more stable than the disorder C/O structure, which can be ascribed to the Ti–Ti bond across O-vacancy and the charge redistributed around Ti-vacancy via the analysis of the electron density difference plots and PDOS. - Graphical abstract: XRD of series of titanium oxycarbides (TiC{sub 1−x}O{sub x}, 0≤x≤1) solid solution prepared by adjusting the proportion of TiO in the starting material. Highlights: • Titanium oxycarbides were obtained by sintering TiO and TiC under carefully controlled conditions. • Rietveld refinement results show continuous solid solution with FCC structure in TiC{sub 1−x}O{sub x}. • The disorder C/O structure is stable than the order C/O structure. • Introduction of vacancy segregated in TiO-part is more stable than disorder C/O structure. • Ti–Ti bond across O-vacancy and the charge redistributed around Ti-vacancy enhance structural stability.« less

Kinetic transition in the order-disorder transformation at a solid/liquid interface

NASA Astrophysics Data System (ADS)

Galenko, P. K.; Nizovtseva, I. G.; Reuther, K.; Rettenmayr, M.

2018-01-01

Phase-field analysis for the kinetic transition in an ordered crystal structure growing from an undercooled liquid is carried out. The results are interpreted on the basis of analytical and numerical solutions of equations describing the dynamics of the phase field, the long-range order parameter as well as the atomic diffusion within the crystal/liquid interface and in the bulk crystal. As an example, the growth of a binary A50B50 crystal is described, and critical undercoolings at characteristic changes of growth velocity and the long-range order parameter are defined. For rapidly growing crystals, analogies and qualitative differences are found in comparison with known non-equilibrium effects, particularly solute trapping and disorder trapping. The results and model predictions are compared qualitatively with results of the theory of kinetic phase transitions (Chernov 1968 Sov. Phys. JETP 26, 1182-1190) and with experimental data obtained for rapid dendritic solidification of congruently melting alloy with order-disorder transition (Hartmann et al. 2009 Europhys. Lett. 87, 40007 (doi:10.1209/0295-5075/87/40007)). This article is part of the theme issue `From atomistic interfaces to dendritic patterns'.

Kinetic study of the anaerobic biodegradation of alkyl polyglucosides and the influence of their structural parameters.

PubMed

Ríos, Francisco; Fernández-Arteaga, Alejandro; Lechuga, Manuela; Jurado, Encarnación; Fernández-Serrano, Mercedes

2016-05-01

This paper reports a study of the anaerobic biodegradation of non-ionic surfactants alkyl polyglucosides applying the method by measurement of the biogas production in digested sludge. Three alkyl polyglucosides with different length alkyl chain and degree of polymerization of the glucose units were tested. The influence of their structural parameters was evaluated, and the characteristics parameters of the anaerobic biodegradation were determined. Results show that alkyl polyglucosides, at the standard initial concentration of 100 mgC L(-1), are not completely biodegradable in anaerobic conditions because they inhibit the biogas production. The alkyl polyglucoside having the shortest alkyl chain showed the fastest biodegradability and reached the higher percentage of final mineralization. The anaerobic process was well adjusted to a pseudo first-order equation using the carbon produced as gas during the test; also, kinetics parameters and a global rate constant for all the involved metabolic process were determined. This modeling is helpful to evaluate the biodegradation or the persistence of alkyl polyglucosides under anaerobic conditions in the environment and in the wastewater treatment.

On the Singularity Structure of WKB Solution of the Boosted Whittaker Equation: its Relevance to Resurgent Functions with Essential Singularities

NASA Astrophysics Data System (ADS)

Kamimoto, Shingo; Kawai, Takahiro; Koike, Tatsuya

2016-12-01

Inspired by the symbol calculus of linear differential operators of infinite order applied to the Borel transformed WKB solutions of simple-pole type equation [Kamimoto et al. (RIMS Kôkyûroku Bessatsu B 52:127-146, 2014)], which is summarized in Section 1, we introduce in Section 2 the space of simple resurgent functions depending on a parameter with an infra-exponential type growth order, and then we define the assigning operator A which acts on the space and produces resurgent functions with essential singularities. In Section 3, we apply the operator A to the Borel transforms of the Voros coefficient and its exponentiation for the Whittaker equation with a large parameter so that we may find the Borel transforms of the Voros coefficient and its exponentiation for the boosted Whittaker equation with a large parameter. In Section 4, we use these results to find the explicit form of the alien derivatives of the Borel transformed WKB solutions of the boosted Whittaker equation with a large parameter. The results in this paper manifest the importance of resurgent functions with essential singularities in developing the exact WKB analysis, the WKB analysis based on the resurgent function theory. It is also worth emphasizing that the concrete form of essential singularities we encounter is expressed by the linear differential operators of infinite order.

Ultra wideband (0.5-16 kHz) MR elastography for robust shear viscoelasticity model identification.

PubMed

Liu, Yifei; Yasar, Temel K; Royston, Thomas J

2014-12-21

Changes in the viscoelastic parameters of soft biological tissues often correlate with progression of disease, trauma or injury, and response to treatment. Identifying the most appropriate viscoelastic model, then estimating and monitoring the corresponding parameters of that model can improve insight into the underlying tissue structural changes. MR Elastography (MRE) provides a quantitative method of measuring tissue viscoelasticity. In a previous study by the authors (Yasar et al 2013 Magn. Reson. Med. 70 479-89), a silicone-based phantom material was examined over the frequency range of 200 Hz-7.75 kHz using MRE, an unprecedented bandwidth at that time. Six viscoelastic models including four integer order models and two fractional order models, were fit to the wideband viscoelastic data (measured storage and loss moduli as a function of frequency). The 'fractional Voigt' model (spring and springpot in parallel) exhibited the best fit and was even able to fit the entire frequency band well when it was identified based only on a small portion of the band. This paper is an extension of that study with a wider frequency range from 500 Hz to 16 kHz. Furthermore, more fractional order viscoelastic models are added to the comparison pool. It is found that added complexity of the viscoelastic model provides only marginal improvement over the 'fractional Voigt' model. And, again, the fractional order models show significant improvement over integer order viscoelastic models that have as many or more fitting parameters.

Relationships between the structure of natural organic matter and its reactivity towards molecular ozone and hydroxyl radicals

USGS Publications Warehouse

Westerhoff, P.; Aiken, G.; Amy, G.; Debroux, J.

1999-01-01

Oxidation reaction rate parameters for molecular ozone (O3) and hydroxyl (HO) radicals with a variety of hydrophobic organic acids (HOAs) isolated from different geographic locations were determined from batch ozonation studies. Rate parameter values, obtained under equivalent dissolved organic carbon concentrations in both the presence and absence of non-NOM HO radical scavengers, varied as a function of NOM structure. First-order rate constants for O3 consumption (k(O3)) averaged 8.8 x 10-3 s-1, ranging from 3.9 x 10-3 s-1 for a groundwater HOA to > 16 x 10-3 s-1 for river HOAs with large terrestrial carbon inputs. The average second-order rate constant (k(HO,DOC) between HO radicals and NOM was 3.6 x 108 l (mol C)-1 s-1; a mass of 12 g C per mole C was used in all calculations. Specific ultraviolet absorbance (SUVA) at 254 or 280 nm of the HOAs correlated well (r > 0.9) with O3 consumption rate parameters, implying that organic ??-electrons strongly and selectively influence oxidative reactivity. HO radical reactions with NOM were less selective, although correlation between k(HO,DOC) and SUVA existed. Other physical-chemical properties of NOM, such as aromatic and aliphatic carbon content from 13C-NMR spectroscopy, proved less sensitive for predicting oxidation reactivity than SUVA. The implication of this study is that the structural nature of NOM varies temporally and spatially in a water source, and both the nature and amount of NOM will influence oxidation rates.

Andreev reflection enhancement in semiconductor-superconductor structures

NASA Astrophysics Data System (ADS)

Bouscher, Shlomi; Winik, Roni; Hayat, Alex

2018-02-01

We develop a theoretical approach for modeling a wide range of semiconductor-superconductor structures with arbitrary potential barriers and a spatially dependent superconducting order parameter. We demonstrate asymmetry in the conductance spectrum as a result of a Schottky barrier shape. We further show that the Andreev reflection process can be significantly enhanced through resonant tunneling with appropriate barrier configuration, which can incorporate the Schottky barrier as a contributing component of the device. Moreover, we show that resonant tunneling can be achieved in superlattice structures as well. These theoretically demonstrated effects along with our modeling approach enable much more efficient Cooper pair injection into semiconductor-superconductor structures, including superconducting optoelectronic devices.

First-principles Theory of Magnetic Multipoles in Condensed Matter Systems

NASA Astrophysics Data System (ADS)

Suzuki, Michi-To; Ikeda, Hiroaki; Oppeneer, Peter M.

2018-04-01

The multipole concept, which characterizes the spacial distribution of scalar and vector objects by their angular dependence, has already become widely used in various areas of physics. In recent years it has become employed to systematically classify the anisotropic distribution of electrons and magnetization around atoms in solid state materials. This has been fuelled by the discovery of several physical phenomena that exhibit unusual higher rank multipole moments, beyond that of the conventional degrees of freedom as charge and magnetic dipole moment. Moreover, the higher rank electric/magnetic multipole moments have been suggested as promising order parameters in exotic hidden order phases. While the experimental investigations of such anomalous phases have provided encouraging observations of multipolar order, theoretical approaches have developed at a slower pace. In particular, a materials' specific theory has been missing. The multipole concept has furthermore been recognized as the key quantity which characterizes the resultant configuration of magnetic moments in a cluster of atomic moments. This cluster multipole moment has then been introduced as macroscopic order parameter for a noncollinear antiferromagnetic structure in crystals that can explain unusual physical phenomena whose appearance is determined by the magnetic point group symmetry. It is the purpose of this review to discuss the recent developments in the first-principles theory investigating multipolar degrees of freedom in condensed matter systems. These recent developments exemplify that ab initio electronic structure calculations can unveil detailed insight in the mechanism of physical phenomena caused by the unconventional, multipole degree of freedom.

Swimming trajectories of a three-sphere microswimmer near a wall

NASA Astrophysics Data System (ADS)

Daddi-Moussa-Ider, Abdallah; Lisicki, Maciej; Hoell, Christian; Löwen, Hartmut

2018-04-01

The hydrodynamic flow field generated by self-propelled active particles and swimming microorganisms is strongly altered by the presence of nearby boundaries in a viscous flow. Using a simple model three-linked sphere swimmer, we show that the swimming trajectories near a no-slip wall reveal various scenarios of motion depending on the initial orientation and the distance separating the swimmer from the wall. We find that the swimmer can either be trapped by the wall, completely escape, or perform an oscillatory gliding motion at a constant mean height above the wall. Using a far-field approximation, we find that, at leading order, the wall-induced correction has a source-dipolar or quadrupolar flow structure where the translational and angular velocities of the swimmer decay as inverse third and fourth powers with distance from the wall, respectively. The resulting equations of motion for the trajectories and the relevant order parameters fully characterize the transition between the states and allow for an accurate description of the swimming behavior near a wall. We demonstrate that the transition between the trapping and oscillatory gliding states is first order discontinuous, whereas the transition between the trapping and escaping states is continuous, characterized by non-trivial scaling exponents of the order parameters. In order to model the circular motion of flagellated bacteria near solid interfaces, we further assume that the spheres can undergo rotational motion around the swimming axis. We show that the general three-dimensional motion can be mapped onto a quasi-two-dimensional representational model by an appropriate redefinition of the order parameters governing the transition between the swimming states.

Non - Vegetated Standard Bioretention Structure Hydrodynamic Soil Characterization For Ponding - Layer Optimum Thickness Determination With A Distinctive Urban - Region Rainfall Event In Bogota

NASA Astrophysics Data System (ADS)

Velasco Ávila, Frank; Acero Rivero, Germán Eduardo; Angulo Jaramillo, Rafael

2017-04-01

Aiming to propose a system, in accordance with Best Management Practices (BMP) kind of structures, specifically a standard bioretention system in Bogota city, and in order to apply the inverse solution methodology on Hydrus - 1D, it is mandatory to determine each θ_s; θ_r; α;n and ks parameters in van Genuchten - Mualem function, without considering the hysteresis phenomenon, for a standard bioretention system composing soils, as well as required components and dimensions to implement the bioretention structure in Bogota. First, a bioretention structure general dimensioning was carried out based on current urban landscaping regulations and recommendations given by the sewage - system service provider in Bogota city. Soil composing and design were performed after information gathering and previous investigation on bioretention systems dimensioning from different sources such as manuals. To give an adequate interpretation of the vadose zone, a soil column experimental prototype was built to be able to control and measure the intervening parameters in the subsoil unidimensional flow description, such as capillary pressure, soil water saturation, inflow and outflow. Thirteen sensor - based devices were built to measure the inverse model required parameters. It is important to underline that all the designed instrumentation was based on low cost electronic development. In addition, the whole instrumentation system is controlled by an Arduino Mega PLC and was designed and built as a personal initiative by the author of this work. For signal processing and data capturing, a commercial Lab View version intuitive program was designed, to be able to create a user-friendly interface to make real-time sensor visualisation and control. Finally, all the hydrodynamic characterisation for the studied soils was made through a Hydrus-1D inverse model and laboratory experimenting and obtained results. In addition, several direct models were run in order to determinate both bioretention structures' operation condition retention time and outflow. A storage layer in the base of the structure, which is made up by rocks to settle an appropriate retention volume, was suggested after computing model results. A Hydrus-1D direct model was also made as an application example for an urban zone in Bogota in order to observe the structure's behaviour and the runoff - peak mitigation percentage under normal functioning conditions, using hydrological data from the study region given by the water and sewage - service provider in Bogota city.

Low order H∞ optimal control for ACFA blended wing body aircraft

NASA Astrophysics Data System (ADS)

Haniš, T.; Kucera, V.; Hromčík, M.

2013-12-01

Advanced nonconvex nonsmooth optimization techniques for fixed-order H∞ robust control are proposed in this paper for design of flight control systems (FCS) with prescribed structure. Compared to classical techniques - tuning of and successive closures of particular single-input single-output (SISO) loops like dampers, attitude stabilizers, etc. - all loops are designed simultaneously by means of quite intuitive weighting filters selection. In contrast to standard optimization techniques, though (H2, H∞ optimization), the resulting controller respects the prescribed structure in terms of engaged channels and orders (e. g., proportional (P), proportional-integral (PI), and proportional-integralderivative (PID) controllers). In addition, robustness with regard to multimodel uncertainty is also addressed which is of most importance for aerospace applications as well. Such a way, robust controllers for various Mach numbers, altitudes, or mass cases can be obtained directly, based only on particular mathematical models for respective combinations of the §ight parameters.

Structural transitions and guest/host complexing of liquid crystal helical nanofilaments induced by nanoconfinement.

PubMed

Kim, Hanim; Ryu, Seong Ho; Tuchband, Michael; Shin, Tae Joo; Korblova, Eva; Walba, David M; Clark, Noel A; Yoon, Dong Ki

2017-02-01

A lamellar liquid crystal (LC) phase of certain bent-core mesogenic molecules can be grown in a manner that generates a single chiral helical nanofilament in each of the cylindrical nanopores of an anodic aluminum oxide (AAO) membrane. By introducing guest molecules into the resulting composite chiral nanochannels, we explore the structures and functionality of the ordered guest/host LC complex, verifying the smectic-like positional order of the fluidic nematic LC phase, which is obtained by the combination of the LC organization and the nanoporous AAO superstructure. The guest nematic LC 4'- n -pentyl-4-cyanobiphenyl is found to form a distinctive fluid layered ordered LC complex at the nanofilament/guest interface with the host 1,3-phenylene bis[4-(4-nonyloxyphenyliminomethyl)benzoate], where this interface contacts the AAO cylinder wall. Filament growth form is strongly influenced by mixture parameters and pore dimensions.

Probing Membrane Order and Topography in Supported Lipid Bilayers by Combined Polarized Total Internal Reflection Fluorescence-Atomic Force Microscopy

PubMed Central

Oreopoulos, John; Yip, Christopher M.

2009-01-01

Determining the local structure, dynamics, and conformational requirements for protein-protein and protein-lipid interactions in membranes is critical to understanding biological processes ranging from signaling to the translocating and membranolytic action of antimicrobial peptides. We report here the application of a combined polarized total internal reflection fluorescence microscopy-in situ atomic force microscopy platform. This platform's ability to image membrane orientational order was demonstrated on DOPC/DSPC/cholesterol model membranes containing the fluorescent membrane probe, DiI-C20 or BODIPY-PC. Spatially resolved order parameters and fluorophore tilt angles extracted from the polarized total internal reflection fluorescence microscopy images were in good agreement with the topographical details resolved by in situ atomic force microscopy, portending use of this technique for high-resolution characterization of membrane domain structures and peptide-membrane interactions. PMID:19254557

Structural transitions and guest/host complexing of liquid crystal helical nanofilaments induced by nanoconfinement

PubMed Central

Kim, Hanim; Ryu, Seong Ho; Tuchband, Michael; Shin, Tae Joo; Korblova, Eva; Walba, David M.; Clark, Noel A.; Yoon, Dong Ki

2017-01-01

A lamellar liquid crystal (LC) phase of certain bent-core mesogenic molecules can be grown in a manner that generates a single chiral helical nanofilament in each of the cylindrical nanopores of an anodic aluminum oxide (AAO) membrane. By introducing guest molecules into the resulting composite chiral nanochannels, we explore the structures and functionality of the ordered guest/host LC complex, verifying the smectic-like positional order of the fluidic nematic LC phase, which is obtained by the combination of the LC organization and the nanoporous AAO superstructure. The guest nematic LC 4′-n-pentyl-4-cyanobiphenyl is found to form a distinctive fluid layered ordered LC complex at the nanofilament/guest interface with the host 1,3-phenylene bis[4-(4-nonyloxyphenyliminomethyl)benzoate], where this interface contacts the AAO cylinder wall. Filament growth form is strongly influenced by mixture parameters and pore dimensions. PMID:28246642

Model reduction in integrated controls-structures design

NASA Technical Reports Server (NTRS)

Maghami, Peiman G.

1993-01-01

It is the objective of this paper to present a model reduction technique developed for the integrated controls-structures design of flexible structures. Integrated controls-structures design problems are typically posed as nonlinear mathematical programming problems, where the design variables consist of both structural and control parameters. In the solution process, both structural and control design variables are constantly changing; therefore, the dynamic characteristics of the structure are also changing. This presents a problem in obtaining a reduced-order model for active control design and analysis which will be valid for all design points within the design space. In other words, the frequency and number of the significant modes of the structure (modes that should be included) may vary considerably throughout the design process. This is also true as the locations and/or masses of the sensors and actuators change. Moreover, since the number of design evaluations in the integrated design process could easily run into thousands, any feasible order-reduction method should not require model reduction analysis at every design iteration. In this paper a novel and efficient technique for model reduction in the integrated controls-structures design process, which addresses these issues, is presented.

Ab-initio study of pressure evolution of structural, mechanical and magnetic properties of cementite (Fe3C) phase

NASA Astrophysics Data System (ADS)

Gorai, S.; Ghosh, P. S.; Bhattacharya, C.; Arya, A.

2018-04-01

The pressure evolution of phase stability, structural and mechanical properties of Fe3C in ferro-magnetic (FM) and high pressure non magnetic (NM) phase is investigated from first principle calculations. The 2nd order FM to NM phase transition of Fe3C is identified around 60 GPa. Pressure (or density) variation of sound velocities from our ab-initio calculated single crystal elastic constants are determined to predict these parameters at Earth's outer core pressure.

SL(2,C) gravity on noncommutative space with Poisson structure

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

Miao Yangang; Zhang Shaojun

2010-10-15

The Einstein's gravity theory can be formulated as an SL(2,C) gauge theory in terms of spinor notations. In this paper, we consider a noncommutative space with the Poisson structure and construct an SL(2,C) formulation of gravity on such a space. Using the covariant coordinate technique, we build a gauge invariant action in which, according to the Seiberg-Witten map, the physical degrees of freedom are expressed in terms of their commutative counterparts up to the first order in noncommutative parameters.

Spin order in FeV2O4 determined by single crystal Mössbauer spectroscopy in applied magnetic field

NASA Astrophysics Data System (ADS)

Nakamura, Shin; Kobayashi, Yasuhiro; Kitao, Shinji; Seto, Makoto

2018-05-01

In order to clarify the spin order of FeV2O4, 57Fe Mössbauer spectroscopy has been conducted by using a single crystal specimen. A measurement in applied magnetic field has been also conducted. By applying a slight compression in the sample plane, almost single domain state was achieved in the low temperature phases. The spectra consist of Fe2+ spectra ( 85%) and Fe2.5+ spectra ( 15%), corresponding to the A- and B-site Fe ions, respectively. The B-site spectrum well represents the local structure and the magnetic structure of V3+ ion on the B-site. Notable changes in the Mössbauer parameters are recognized at 140, 110, and 65 K, where the successive phase transitions take place. The feature well represents the orbital and spin order. In the orthorhombic phase below 110 K, Fe2+ and V3+ spins form a collinear ferrimagnetic order along the a-axis. Below 65 K in the low temperature tetragonal phase, however, both spins incline from the c-axis to form a canted ferrimagnetic structure. The canting angles are about 17° and 52° at 4.2 K for Fe2+ and V3+ spins, respectively.

Non-local Second Order Closure Scheme for Boundary Layer Turbulence and Convection

NASA Astrophysics Data System (ADS)

Meyer, Bettina; Schneider, Tapio

2017-04-01

There has been scientific consensus that the uncertainty in the cloud feedback remains the largest source of uncertainty in the prediction of climate parameters like climate sensitivity. To narrow down this uncertainty, not only a better physical understanding of cloud and boundary layer processes is required, but specifically the representation of boundary layer processes in models has to be improved. General climate models use separate parameterisation schemes to model the different boundary layer processes like small-scale turbulence, shallow and deep convection. Small scale turbulence is usually modelled by local diffusive parameterisation schemes, which truncate the hierarchy of moment equations at first order and use second-order equations only to estimate closure parameters. In contrast, the representation of convection requires higher order statistical moments to capture their more complex structure, such as narrow updrafts in a quasi-steady environment. Truncations of moment equations at second order may lead to more accurate parameterizations. At the same time, they offer an opportunity to take spatially correlated structures (e.g., plumes) into account, which are known to be important for convective dynamics. In this project, we study the potential and limits of local and non-local second order closure schemes. A truncation of the momentum equations at second order represents the same dynamics as a quasi-linear version of the equations of motion. We study the three-dimensional quasi-linear dynamics in dry and moist convection by implementing it in a LES model (PyCLES) and compare it to a fully non-linear LES. In the quasi-linear LES, interactions among turbulent eddies are suppressed but nonlinear eddy—mean flow interactions are retained, as they are in the second order closure. In physical terms, suppressing eddy—eddy interactions amounts to suppressing, e.g., interactions among convective plumes, while retaining interactions between plumes and the environment (e.g., entrainment and detrainment). In a second part, we employ the possibility to include non-local statistical correlations in a second-order closure scheme. Such non-local correlations allow to directly incorporate the spatially coherent structures that occur in the form of convective updrafts penetrating the boundary layer. This allows us to extend the work that has been done using assumed-PDF schemes for parameterising boundary layer turbulence and shallow convection in a non-local sense.

Phase behavior and orientational ordering in block copolymers doped with anisotropic nanoparticles

NASA Astrophysics Data System (ADS)

Osipov, M. A.; Gorkunov, M. V.; Berezkin, A. V.; Kudryavtsev, Y. V.

2018-04-01

A molecular field theory and coarse-grained computer simulations with dissipative particle dynamics have been used to study the spontaneous orientational ordering of anisotropic nanoparticles in the lamellar and hexagonal phases of diblock copolymers and the effect of nanoparticles on the phase behavior of these systems. Both the molecular theory and computer simulations indicate that strongly anisotropic nanoparticles are ordered orientationally mainly in the boundary region between the domains and the nematic order parameter possesses opposite signs in adjacent domains. The orientational order is induced by the boundary and by the interaction between nanoparticles and the monomer units in different domains. In simulations, sufficiently long and strongly selective nanoparticles are ordered also inside the domains. The nematic order parameter and local concentration profiles of nanoparticles have been calculated numerically using the model of a nanoparticle with two interaction centers and also determined using the results of computer simulations. A number of phase diagrams have been obtained which illustrate the effect of nanoparticle selectivity and molar fraction of the stability ranges of various phases. Different morphologies have been identified by analyzing the static structure factor and a phase diagram has been constructed in coordinates' nanoparticle concentration-copolymer composition. Orientational ordering of even a small fraction of nanoparticles may result in a significant increase of the dielectric anisotropy of a polymer nanocomposite, which is important for various applications.

Numerical viscosity and resolution of high-order weighted essentially nonoscillatory schemes for compressible flows with high Reynolds numbers.

PubMed

Zhang, Yong-Tao; Shi, Jing; Shu, Chi-Wang; Zhou, Ye

2003-10-01

A quantitative study is carried out in this paper to investigate the size of numerical viscosities and the resolution power of high-order weighted essentially nonoscillatory (WENO) schemes for solving one- and two-dimensional Navier-Stokes equations for compressible gas dynamics with high Reynolds numbers. A one-dimensional shock tube problem, a one-dimensional example with parameters motivated by supernova and laser experiments, and a two-dimensional Rayleigh-Taylor instability problem are used as numerical test problems. For the two-dimensional Rayleigh-Taylor instability problem, or similar problems with small-scale structures, the details of the small structures are determined by the physical viscosity (therefore, the Reynolds number) in the Navier-Stokes equations. Thus, to obtain faithful resolution to these small-scale structures, the numerical viscosity inherent in the scheme must be small enough so that the physical viscosity dominates. A careful mesh refinement study is performed to capture the threshold mesh for full resolution, for specific Reynolds numbers, when WENO schemes of different orders of accuracy are used. It is demonstrated that high-order WENO schemes are more CPU time efficient to reach the same resolution, both for the one-dimensional and two-dimensional test problems.

Orientational ordering of lamellar structures on closed surfaces

NASA Astrophysics Data System (ADS)

PÈ©kalski, J.; Ciach, A.

2018-05-01

Self-assembly of particles with short-range attraction and long-range repulsion interactions on a flat and on a spherical surface is compared. Molecular dynamics simulations are performed for the two systems having the same area and the density optimal for formation of stripes of particles. Structural characteristics, e.g., a cluster size distribution, a number of defects, and an orientational order parameter (OP), as well as the specific heat, are obtained for a range of temperatures. In both cases, the cluster size distribution becomes bimodal and elongated clusters appear at the temperature corresponding to the maximum of the specific heat. When the temperature decreases, orientational ordering of the stripes takes place and the number of particles per cluster or stripe increases in both cases. However, only on the flat surface, the specific heat has another maximum at the temperature corresponding to a rapid change of the OP. On the sphere, the crossover between the isotropic and anisotropic structures occur in a much broader temperature interval; the orientational order is weaker and occurs at significantly lower temperature. At low temperature, the stripes on the sphere form spirals and the defects resemble defects in the nematic phase of rods adsorbed at a sphere.

UNDERSTANDING THE STRUCTURE OF THE HOT INTERSTELLAR MEDIUM IN NORMAL EARLY-TYPE GALAXIES.

NASA Astrophysics Data System (ADS)

Traynor, Liam; Kim, Dong-Woo; Chandra Galaxy Atlas

2018-01-01

The hot interstellar medium (ISM) of early-type galaxies (ETG's) provides crucial insight into the understanding of their formation and evolution. Mechanisms such as type Ia supernovae heating, AGN feedback, deepening potential depth through dark matter assembly and ramp-pressure stripping are known to affect the structure of the ISM. By using temperature maps and radial temperature profiles of the hot ISM from ~70 ETG's with archival Chandra data, it is possible to classify the galaxy's ISM into common structural types. This is extended by using 3D fitting of the radial temperature profile in order to provide models that further constrain the structural types. Five structural types are present, negative (temperature decreases with radii), positive (temperature increases with radii), hybrid-dip (temperature decreases at small radii and increases at large radii), hybrid-bump (inverse of hybrid-dip) and quasi-isothermal (temperature is constant at all radii). This work will be continued by 1) determining which mechanisms are present in which galaxies and 2) analysing the model parameters between galaxies within each structural type to determine whether each type can be described by a single set of model parameters, indicating that the same physical processes are responsible for creating that structural type.

Unusual effects of manual grinding and subsequent annealing process observed in Gd5.09Ge2.03Si1.88 compound

NASA Astrophysics Data System (ADS)

Carvalho, A. M. G.; Alves, C. S.; Trevizoli, P. V.; dos Santos, A. O.; Gama, S.; Coelho, A. A.

2018-03-01

The Gd5.09Ge2.03Si1.88 compound, as well as other magnetocaloric materials, certainly will not be used in their un-manufactured as-cast condition in future magnetic refrigeration applications or other devices. In this work, we have studied the Gd5.09Ge2.03Si1.88 compound processed in different ways, mainly, the as-cast powder, the annealed powder, and the pressed and sintered powder. The annealed powder (1370 K/20 h) does not present the monoclinic phase and the first-order magneto-structural transition observed in the as-cast powder. The pressed and sintered powder also do not present the first-order transition. Furthermore, the compacting pressure shifts the second-order magnetic transition to lower temperatures. The behavior of cell parameters as a function of the compacting pressure indicates that T C is directly affected by parameter c change.

LES of Temporally Evolving Mixing Layers by an Eighth-Order Filter Scheme

NASA Technical Reports Server (NTRS)

Hadjadj, A; Yee, H. C.; Sjogreen, B.

2011-01-01

An eighth-order filter method for a wide range of compressible flow speeds (H.C. Yee and B. Sjogreen, Proceedings of ICOSAHOM09, June 22-26, 2009, Trondheim, Norway) are employed for large eddy simulations (LES) of temporally evolving mixing layers (TML) for different convective Mach numbers (Mc) and Reynolds numbers. The high order filter method is designed for accurate and efficient simulations of shock-free compressible turbulence, turbulence with shocklets and turbulence with strong shocks with minimum tuning of scheme parameters. The value of Mc considered is for the TML range from the quasi-incompressible regime to the highly compressible supersonic regime. The three main characteristics of compressible TML (the self similarity property, compressibility effects and the presence of large-scale structure with shocklets for high Mc) are considered for the LES study. The LES results using the same scheme parameters for all studied cases agree well with experimental results of Barone et al. (2006), and published direct numerical simulations (DNS) work of Rogers & Moser (1994) and Pantano & Sarkar (2002).

Optimization of the parameters for obtaining zirconia-alumina coatings, made by flame spraying from results of numerical simulation

NASA Astrophysics Data System (ADS)

Ferrer, M.; Vargas, F.; Peña, G.

2017-12-01

The K-Sommerfeld values (K) and the melting percentage (% F) obtained by numerical simulation using the Jets et Poudres software were used to find the projection parameters of zirconia-alumina coatings by thermal spraying flame, in order to obtain coatings with good morphological and structural properties to be used as thermal insulation. The experimental results show the relationship between the Sommerfeld parameter and the porosity of the zirconia-alumina coatings. It is found that the lowest porosity is obtained when the K-Sommerfeld value is close to 45 with an oxidant flame, on the contrary, when superoxidant flames are used K values are close 52, which improve wear resistance.

Wigner distribution function and kurtosis parameter of vortex beams propagating through turbulent atmosphere

NASA Astrophysics Data System (ADS)

Suo, Qiangbo; Han, Yiping; Cui, Zhiwei

2017-09-01

Based on the extended Huygens-Fresnel integral, the analytical expressions for the Wigner distribution function (WDF) and kurtosis parameter of partially coherent flat-topped vortex (PCFTV) beams propagating through atmospheric turbulence and free space are derived. The WDF and kurtosis parameter of PCFTV beams through turbulent atmosphere are discussed with numerical examples. The numerical results show that the beam quality depends on the structure constants, the inner scale turbulence, the outer scale turbulence, the spatial correlation length, the wave length and the beam order. PCFTV beams are less affected by turbulence than partially flat-topped coherent (PCFT) beams under the same conditions, and will be useful in free-space optical communications.

Measuring the X-shaped structures in edge-on galaxies

NASA Astrophysics Data System (ADS)

Savchenko, S. S.; Sotnikova, N. Ya.; Mosenkov, A. V.; Reshetnikov, V. P.; Bizyaev, D. V.

2017-11-01

We present a detailed photometric study of a sample of 22 edge-on galaxies with clearly visible X-shaped structures. We propose a novel method to derive geometrical parameters of these features, along with the parameters of their host galaxies based on the multi-component photometric decomposition of galactic images. To include the X-shaped structure into our photometric model, we use the imfit package, in which we implement a new component describing the X-shaped structure. This method is applied for a sample of galaxies with available Sloan Digital Sky Survey and Spitzer IRAC 3.6 μm observations. In order to explain our results, we perform realistic N-body simulations of a Milky Way-type galaxy and compare the observed and the model X-shaped structures. Our main conclusions are as follows: (1) galaxies with strong X-shaped structures reside in approximately the same local environments as field galaxies; (2) the characteristic size of the X-shaped structures is about 2/3 of the bar size; (3) there is a correlation between the X-shaped structure size and its observed flatness: the larger structures are more flattened; (4) our N-body simulations qualitatively confirm the observational results and support the bar-driven scenario for the X-shaped structure formation.

Application of viscous and Iwan modal damping models to experimental measurements from bolted structures

DOE PAGES

Deaner, Brandon J.; Allen, Matthew S.; Starr, Michael James; ...

2015-01-20

Measurements are presented from a two-beam structure with several bolted interfaces in order to characterize the nonlinear damping introduced by the joints. The measurements (all at force levels below macroslip) reveal that each underlying mode of the structure is well approximated by a single degree-of-freedom (SDOF) system with a nonlinear mechanical joint. At low enough force levels, the measurements show dissipation that scales as the second power of the applied force, agreeing with theory for a linear viscously damped system. This is attributed to linear viscous behavior of the material and/or damping provided by the support structure. At larger forcemore » levels, the damping is observed to behave nonlinearly, suggesting that damping from the mechanical joints is dominant. A model is presented that captures these effects, consisting of a spring and viscous damping element in parallel with a four-parameter Iwan model. As a result, the parameters of this model are identified for each mode of the structure and comparisons suggest that the model captures the stiffness and damping accurately over a range of forcing levels.« less

Modeling, estimation and identification methods for static shape determination of flexible structures. [for large space structure design

NASA Technical Reports Server (NTRS)

Rodriguez, G.; Scheid, R. E., Jr.

1986-01-01

This paper outlines methods for modeling, identification and estimation for static determination of flexible structures. The shape estimation schemes are based on structural models specified by (possibly interconnected) elliptic partial differential equations. The identification techniques provide approximate knowledge of parameters in elliptic systems. The techniques are based on the method of maximum-likelihood that finds parameter values such that the likelihood functional associated with the system model is maximized. The estimation methods are obtained by means of a function-space approach that seeks to obtain the conditional mean of the state given the data and a white noise characterization of model errors. The solutions are obtained in a batch-processing mode in which all the data is processed simultaneously. After methods for computing the optimal estimates are developed, an analysis of the second-order statistics of the estimates and of the related estimation error is conducted. In addition to outlining the above theoretical results, the paper presents typical flexible structure simulations illustrating performance of the shape determination methods.

Explicit parametric solutions of lattice structures with proper generalized decomposition (PGD) - Applications to the design of 3D-printed architectured materials

NASA Astrophysics Data System (ADS)

Sibileau, Alberto; Auricchio, Ferdinando; Morganti, Simone; Díez, Pedro

2018-01-01

Architectured materials (or metamaterials) are constituted by a unit-cell with a complex structural design repeated periodically forming a bulk material with emergent mechanical properties. One may obtain specific macro-scale (or bulk) properties in the resulting architectured material by properly designing the unit-cell. Typically, this is stated as an optimal design problem in which the parameters describing the shape and mechanical properties of the unit-cell are selected in order to produce the desired bulk characteristics. This is especially pertinent due to the ease manufacturing of these complex structures with 3D printers. The proper generalized decomposition provides explicit parametic solutions of parametric PDEs. Here, the same ideas are used to obtain parametric solutions of the algebraic equations arising from lattice structural models. Once the explicit parametric solution is available, the optimal design problem is a simple post-process. The same strategy is applied in the numerical illustrations, first to a unit-cell (and then homogenized with periodicity conditions), and in a second phase to the complete structure of a lattice material specimen.

Coach simplified structure modeling and optimization study based on the PBM method

NASA Astrophysics Data System (ADS)

Zhang, Miaoli; Ren, Jindong; Yin, Ying; Du, Jian

2016-09-01

For the coach industry, rapid modeling and efficient optimization methods are desirable for structure modeling and optimization based on simplified structures, especially for use early in the concept phase and with capabilities of accurately expressing the mechanical properties of structure and with flexible section forms. However, the present dimension-based methods cannot easily meet these requirements. To achieve these goals, the property-based modeling (PBM) beam modeling method is studied based on the PBM theory and in conjunction with the characteristics of coach structure of taking beam as the main component. For a beam component of concrete length, its mechanical characteristics are primarily affected by the section properties. Four section parameters are adopted to describe the mechanical properties of a beam, including the section area, the principal moments of inertia about the two principal axles, and the torsion constant of the section. Based on the equivalent stiffness strategy, expressions for the above section parameters are derived, and the PBM beam element is implemented in HyperMesh software. A case is realized using this method, in which the structure of a passenger coach is simplified. The model precision is validated by comparing the basic performance of the total structure with that of the original structure, including the bending and torsion stiffness and the first-order bending and torsional modal frequencies. Sensitivity analysis is conducted to choose design variables. The optimal Latin hypercube experiment design is adopted to sample the test points, and polynomial response surfaces are used to fit these points. To improve the bending and torsion stiffness and the first-order torsional frequency and taking the allowable maximum stresses of the braking and left turning conditions as constraints, the multi-objective optimization of the structure is conducted using the NSGA-II genetic algorithm on the ISIGHT platform. The result of the Pareto solution set is acquired, and the selection strategy of the final solution is discussed. The case study demonstrates that the mechanical performances of the structure can be well-modeled and simulated by PBM beam. Because of the merits of fewer parameters and convenience of use, this method is suitable to be applied in the concept stage. Another merit is that the optimization results are the requirements for the mechanical performance of the beam section instead of those of the shape and dimensions, bringing flexibility to the succeeding design.

Methods and means of 3D diffuse Mueller-matrix tomography of depolarizing optically anisotropic biological layers

NASA Astrophysics Data System (ADS)

Dubolazov, O. V.; Ushenko, V. O.; Trifoniuk, L.; Ushenko, Yu. O.; Zhytaryuk, V. G.; Prydiy, O. G.; Grytsyuk, M.; Kushnerik, L.; Meglinskiy, I.

2017-09-01

A new technique of Mueller-matrix mapping of polycrystalline structure of histological sections of biological tissues is suggested. The algorithms of reconstruction of distribution of parameters of linear and circular birefringence of prostate histological sections are found. The interconnections between such distributions and parameters of linear and circular birefringence of prostate tissue histological sections are defined. The comparative investigations of coordinate distributions of phase anisotropy parameters formed by fibrillar networks of prostate tissues of different pathological states (adenoma and carcinoma) are performed. The values and ranges of change of the statistical (moments of the 1st - 4th order) parameters of coordinate distributions of the value of linear and circular birefringence are defined. The objective criteria of cause of Benign and malignant conditions differentiation are determined.

Study of Falling Roof Vibrations in a Production Face at Roof Support Resistance in the Form of Concentrated Force

NASA Astrophysics Data System (ADS)

Buyalich, G. D.; Buyalich, K. G.; Umrikhina, V. Yu

2016-08-01

One of the main reasons of roof support failures in production faces is mismatch of their parameters and parameters of dynamic impact on the metal structure from the falling roof during its secondary convergences. To assess the parameters of vibrational interaction of roof support with the roof, it was suggested to use computational models of forces application and a partial differential equation of fourth order describing this process, its numerical solution allowed to assess frequency, amplitude and speed of roof strata movement depending on physical and mechanical properties of the roof strata as well as on load bearing and geometry parameters of the roof support. To simplify solving of the differential equation, roof support response was taken as the concentrated force.

Robust control with structured perturbations

NASA Technical Reports Server (NTRS)

Keel, Leehyun

1988-01-01

Two important problems in the area of control systems design and analysis are discussed. The first is the robust stability using characteristic polynomial, which is treated first in characteristic polynomial coefficient space with respect to perturbations in the coefficients of the characteristic polynomial, and then for a control system containing perturbed parameters in the transfer function description of the plant. In coefficient space, a simple expression is first given for the l(sup 2) stability margin for both monic and non-monic cases. Following this, a method is extended to reveal much larger stability region. This result has been extended to the parameter space so that one can determine the stability margin, in terms of ranges of parameter variations, of the closed loop system when the nominal stabilizing controller is given. The stability margin can be enlarged by a choice of better stabilizing controller. The second problem describes the lower order stabilization problem, the motivation of the problem is as follows. Even though the wide range of stabilizing controller design methodologies is available in both the state space and transfer function domains, all of these methods produce unnecessarily high order controllers. In practice, the stabilization is only one of many requirements to be satisfied. Therefore, if the order of a stabilizing controller is excessively high, one can normally expect to have a even higher order controller on the completion of design such as inclusion of dynamic response requirements, etc. Therefore, it is reasonable to have a lowest possible order stabilizing controller first and then adjust the controller to meet additional requirements. The algorithm for designing a lower order stabilizing controller is given. The algorithm does not necessarily produce the minimum order controller; however, the algorithm is theoretically logical and some simulation results show that the algorithm works in general.

Second order Pseudo-gaussian shaper

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

Beche, Jean-Francois

2002-11-22

The purpose of this document is to provide a calculus spreadsheet for the design of second-order pseudo-gaussian shapers. A very interesting reference is given by C.H. Mosher ''Pseudo-Gaussian Transfer Functions with Superlative Recovery'', IEEE TNS Volume 23, p. 226-228 (1976). Fred Goulding and Don Landis have studied the structure of those filters and their implementation and this document will outline the calculation leading to the relation between the coefficients of the filter. The general equation of the second order pseudo-gaussian filter is: f(t) = P{sub 0} {center_dot} e{sup -3kt} {center_dot} sin{sup 2}(kt). The parameter k is a normalization factor.

Reduced-Order Models for the Aeroelastic Analysis of Ares Launch Vehicles

NASA Technical Reports Server (NTRS)

Silva, Walter A.; Vatsa, Veer N.; Biedron, Robert T.

2010-01-01

This document presents the development and application of unsteady aerodynamic, structural dynamic, and aeroelastic reduced-order models (ROMs) for the ascent aeroelastic analysis of the Ares I-X flight test and Ares I crew launch vehicles using the unstructured-grid, aeroelastic FUN3D computational fluid dynamics (CFD) code. The purpose of this work is to perform computationally-efficient aeroelastic response calculations that would be prohibitively expensive via computation of multiple full-order aeroelastic FUN3D solutions. These efficient aeroelastic ROM solutions provide valuable insight regarding the aeroelastic sensitivity of the vehicles to various parameters over a range of dynamic pressures.

Tricritical spiral vortex instability in cross-slot flow.

PubMed

Haward, Simon J; Poole, Robert J; Alves, Manuel A; Oliveira, Paulo J; Goldenfeld, Nigel; Shen, Amy Q

2016-03-01

We examine fluid flow through cross-slot devices with various depth to width ratios α. At low Reynolds number, Re, flow is symmetric and a sharp boundary exists between the two incoming fluid streams. Above an α-dependent critical value, Re(c)(α), a steady symmetry-breaking bifurcation occurs and a spiral vortex structure develops. Order parameters characterizing the instability grow according to a sixth-order Landau potential, and show a progression from second- to first-order transitions as α increases beyond a tricritical value of α ≈ 0.55. Flow simulations indicate the instability is driven by vortex stretching at the stagnation point.

Understanding the mechanism of nanotube synthesis for controlled production of specific (n,m) structures

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

Resasco, Daniel E.

2010-02-11

This report shows the extensive research on the mechanism responsible for the formation of single walled carbon nanotubes in order to get control over their structural parameters (diameter and chirality). Catalyst formulations, pre-treatment conditions, and reaction conditions are described in detail as well as mechanisms to produce nanotubes structures of specific arrays (vertical forest, nanotube pillars). Applications of SWNT in different fields are also described in this report. In relation to this project five students have graduated (3 PhD and 2 MS) and 35 papers have been published.

Structural transition in lanthanum gallate and transformation of the fine structure of the EPR spectrum of a Gd3+ impurity center

NASA Astrophysics Data System (ADS)

Vazhenin, V. A.; Guseva, V. B.; Fokin, A. V.; Potapov, A. P.; Artyomov, M. Yu.

2011-04-01

Abrupt changes in resonance positions, hysteretic temperature behavior, and coexistence of phases, which indicate a first-order phase transition, have been revealed from measurements of temperature dependences of the EPR spectra of Gd3+ and Mn4+ centers in the vicinity of the structural transition of lanthanum gallate. The transformation of monoclinic Gd3+ centers into trigonal Gd3+ centers upon the phase transition has been used to estimate the adequacy of two approximations of the superposition model for parameters of the zero-field splitting of the ground state.

Analysis on the workspace of palletizing robot based on AutoCAD

NASA Astrophysics Data System (ADS)

Li, Jin-quan; Zhang, Rui; Guan, Qi; Cui, Fang; Chen, Kuan

2017-10-01

In this paper, a four-degree-of-freedom articulated palletizing robot is used as the object of research. Based on the analysis of the overall configuration of the robot, the kinematic mathematical model is established by D-H method to figure out the workspace of the robot. In order to meet the needs of design and analysis, using AutoCAD secondary development technology and AutoLisp language to develop AutoCAD-based 2D and 3D workspace simulation interface program of palletizing robot. At last, using AutoCAD plugin, the influence of structural parameters on the shape and position of the working space is analyzed when the structure parameters of the robot are changed separately. This study laid the foundation for the design, control and planning of palletizing robots.

The interplay between QSAR/QSPR studies and partial order ranking and formal concept analyses.

PubMed

Carlsen, Lars

2009-04-17

The often observed scarcity of physical-chemical and well as toxicological data hampers the assessment of potentially hazardous chemicals released to the environment. In such cases Quantitative Structure-Activity Relationships/Quantitative Structure-Property Relationships (QSAR/QSPR) constitute an obvious alternative for rapidly, effectively and inexpensively generatng missing experimental values. However, typically further treatment of the data appears necessary, e.g., to elucidate the possible relations between the single compounds as well as implications and associations between the various parameters used for the combined characterization of the compounds under investigation. In the present paper the application of QSAR/QSPR in combination with Partial Order Ranking (POR) methodologies will be reviewed and new aspects using Formal Concept Analysis (FCA) will be introduced. Where POR constitutes an attractive method for, e.g., prioritizing a series of chemical substances based on a simultaneous inclusion of a range of parameters, FCA gives important information on the implications associations between the parameters. The combined approach thus constitutes an attractive method to a preliminary assessment of the impact on environmental and human health by primary pollutants or possibly by a primary pollutant well as a possible suite of transformation subsequent products that may be both persistent in and bioaccumulating and toxic. The present review focus on the environmental - and human health impact by residuals of the rocket fuel 1,1-dimethylhydrazine (heptyl) and its transformation products as an illustrative example.

Optimization of crystallization conditions for biological macromolecules.

PubMed

McPherson, Alexander; Cudney, Bob

2014-11-01

For the successful X-ray structure determination of macromolecules, it is first necessary to identify, usually by matrix screening, conditions that yield some sort of crystals. Initial crystals are frequently microcrystals or clusters, and often have unfavorable morphologies or yield poor diffraction intensities. It is therefore generally necessary to improve upon these initial conditions in order to obtain better crystals of sufficient quality for X-ray data collection. Even when the initial samples are suitable, often marginally, refinement of conditions is recommended in order to obtain the highest quality crystals that can be grown. The quality of an X-ray structure determination is directly correlated with the size and the perfection of the crystalline samples; thus, refinement of conditions should always be a primary component of crystal growth. The improvement process is referred to as optimization, and it entails sequential, incremental changes in the chemical parameters that influence crystallization, such as pH, ionic strength and precipitant concentration, as well as physical parameters such as temperature, sample volume and overall methodology. It also includes the application of some unique procedures and approaches, and the addition of novel components such as detergents, ligands or other small molecules that may enhance nucleation or crystal development. Here, an attempt is made to provide guidance on how optimization might best be applied to crystal-growth problems, and what parameters and factors might most profitably be explored to accelerate and achieve success.

Optimization of crystallization conditions for biological macromolecules

PubMed Central

McPherson, Alexander; Cudney, Bob

2014-01-01

For the successful X-ray structure determination of macromolecules, it is first necessary to identify, usually by matrix screening, conditions that yield some sort of crystals. Initial crystals are frequently microcrystals or clusters, and often have unfavorable morphologies or yield poor diffraction intensities. It is therefore generally necessary to improve upon these initial conditions in order to obtain better crystals of sufficient quality for X-ray data collection. Even when the initial samples are suitable, often marginally, refinement of conditions is recommended in order to obtain the highest quality crystals that can be grown. The quality of an X-ray structure determination is directly correlated with the size and the perfection of the crystalline samples; thus, refinement of conditions should always be a primary component of crystal growth. The improvement process is referred to as optimization, and it entails sequential, incremental changes in the chemical parameters that influence crystallization, such as pH, ionic strength and precipitant concentration, as well as physical parameters such as temperature, sample volume and overall methodology. It also includes the application of some unique procedures and approaches, and the addition of novel components such as detergents, ligands or other small molecules that may enhance nucleation or crystal development. Here, an attempt is made to provide guidance on how optimization might best be applied to crystal-growth problems, and what parameters and factors might most profitably be explored to accelerate and achieve success. PMID:25372810

Variations of cosmic large-scale structure covariance matrices across parameter space

NASA Astrophysics Data System (ADS)

Reischke, Robert; Kiessling, Alina; Schäfer, Björn Malte

2017-03-01

The likelihood function for cosmological parameters, given by e.g. weak lensing shear measurements, depends on contributions to the covariance induced by the non-linear evolution of the cosmic web. As highly non-linear clustering to date has only been described by numerical N-body simulations in a reliable and sufficiently precise way, the necessary computational costs for estimating those covariances at different points in parameter space are tremendous. In this work, we describe the change of the matter covariance and the weak lensing covariance matrix as a function of cosmological parameters by constructing a suitable basis, where we model the contribution to the covariance from non-linear structure formation using Eulerian perturbation theory at third order. We show that our formalism is capable of dealing with large matrices and reproduces expected degeneracies and scaling with cosmological parameters in a reliable way. Comparing our analytical results to numerical simulations, we find that the method describes the variation of the covariance matrix found in the SUNGLASS weak lensing simulation pipeline within the errors at one-loop and tree-level for the spectrum and the trispectrum, respectively, for multipoles up to ℓ ≤ 1300. We show that it is possible to optimize the sampling of parameter space where numerical simulations should be carried out by minimizing interpolation errors and propose a corresponding method to distribute points in parameter space in an economical way.

Study and Optimization of Helicopter Subfloor Energy Absorption Structure with Foldcore Sandwich Structures

NASA Astrophysics Data System (ADS)

HuaZhi, Zhou; ZhiJin, Wang

2017-11-01

The intersection element is an important part of the helicopter subfloor structure. In order to improve the crashworthiness properties, the floor and the skin of the intersection element are replaced with foldcore sandwich structures. Foldcore is a kind of high-energy absorption structure. Compared with original structure, the new intersection element shows better buffering capacity and energy-absorption capacity. To reduce structure’s mass while maintaining the crashworthiness requirements satisfied, optimization of the intersection element geometric parameters is conducted. An optimization method using NSGA-II and Anisotropic Kriging is used. A significant CPU time saving can be obtained by replacing numerical model with Anisotropic Kriging surrogate model. The operation allows 17.15% reduce of the intersection element mass.

Development of a design basis tornado and structural design criteria for the Nevada Test Site, Nevada. Final report

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

McDonald, J.R.; Minor, J.E.; Mehta, K.C.

1975-06-01

In order to evaluate the ability of critical facilities at the Nevada Test Site to withstand the possible damaging effects of extreme winds and tornadoes, parameters for the effects of tornadoes and extreme winds and structural design criteria for the design and evaluation of structures were developed. The meteorological investigations conducted are summarized, and techniques used for developing the combined tornado and extreme wind risk model are discussed. The guidelines for structural design include methods for calculating pressure distributions on walls and roofs of structures and methods for accommodating impact loads from wind-driven missiles. Calculations for determining the design loadsmore » for an example structure are included. (LCL)« less

Dimer formation and surface alloying: a STM study of lead on Cu(211)

NASA Astrophysics Data System (ADS)

Bartels, L.; Zöphel, S.; Meyer, G.; Henze, E.; Rieder, K.-H.

1997-02-01

We present a STM investigation of Pb adsorption on the Cu(211) surface in the temperature range between 30 K and room temperature. We observe three different kinds of ordered 1D Pb and PbCu chains (nanowires) located at the intrinsic step edges of the Cu(211) surface. On room temperature prepared samples, Pb is found to be incorporated into the step edges of the (211) surface. The first ordered structure consists of CuPb chains at the step edges (p(2 × disorder)) and is followed with increasing coverage by a close packed row of Pb-atoms (p(4 × disorder)). Preparation at low temperature yields Pb-dimers, and the first ordered structure is a row of Pb-dimers at the step edge (p(3 × disorder)) followed with increased coverage by a structure as described above. By systematic manipulation with the tunneling tip, we could get additional insight into the structural elements of the PbCu layer on the atomic scale. Furthermore, by measuring the threshold resistance to detach atoms from different ad-sites, we can approximately determine the binding energy and gain some insight into the thermodynamical parameters involved.

Indistinguishability and identifiability of kinetic models for the MurC reaction in peptidoglycan biosynthesis.

PubMed

Hattersley, J G; Pérez-Velázquez, J; Chappell, M J; Bearup, D; Roper, D; Dowson, C; Bugg, T; Evans, N D

2011-11-01

An important question in Systems Biology is the design of experiments that enable discrimination between two (or more) competing chemical pathway models or biological mechanisms. In this paper analysis is performed between two different models describing the kinetic mechanism of a three-substrate three-product reaction, namely the MurC reaction in the cytoplasmic phase of peptidoglycan biosynthesis. One model involves ordered substrate binding and ordered release of the three products; the competing model also assumes ordered substrate binding, but with fast release of the three products. The two versions are shown to be distinguishable; however, if standard quasi-steady-state assumptions are made distinguishability cannot be determined. Once model structure uniqueness is ensured the experimenter must determine if it is possible to successfully recover rate constant values given the experiment observations, a process known as structural identifiability. Structural identifiability analysis is carried out for both models to determine which of the unknown reaction parameters can be determined uniquely, or otherwise, from the ideal system outputs. This structural analysis forms an integrated step towards the modelling of the full pathway of the cytoplasmic phase of peptidoglycan biosynthesis. Copyright © 2010 Elsevier Ireland Ltd. All rights reserved.

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

NASA Astrophysics Data System (ADS)

Bay, Annick; Mayer, Alexandre

2014-09-01

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

Computational study of the melting-freezing transition in the quantum hard-sphere system for intermediate densities. II. Structural features.

PubMed

Sesé, Luis M; Bailey, Lorna E

2007-04-28

The structural features of the quantum hard-sphere system in the region of the fluid-face-centered-cubic-solid transition, for reduced number densities 0.45

The Effects of Autocorrelation on the Curve-of-Factors Growth Model

ERIC Educational Resources Information Center

Murphy, Daniel L.; Beretvas, S. Natasha; Pituch, Keenan A.

2011-01-01

This simulation study examined the performance of the curve-of-factors model (COFM) when autocorrelation and growth processes were present in the first-level factor structure. In addition to the standard curve-of factors growth model, 2 new models were examined: one COFM that included a first-order autoregressive autocorrelation parameter, and a…

EFFECTS OF CULTURE PARAMETERS ON DDT [1,1,1-TRICHLO- RO-2,2-BIS(4-CHLOROPHENYL) ETHANE] BIODEGRADATION BY PHANEROCHAETE CHRYSOSPORIUM

EPA Science Inventory

The lignin degrading system of the white rot fungus Phanerochaete chrysosporium is able to degrade a wide variety of structurally diverse organopollutants to carbon dioxide. Current research is focused on ways to increase or optimize rates of biodegradation in order to a...

Earth and ocean modeling

NASA Technical Reports Server (NTRS)

Knezovich, F. M.

1976-01-01

A modular structured system of computer programs is presented utilizing earth and ocean dynamical data keyed to finitely defined parameters. The model is an assemblage of mathematical algorithms with an inherent capability of maturation with progressive improvements in observational data frequencies, accuracies and scopes. The Eom in its present state is a first-order approach to a geophysical model of the earth's dynamics.

Structural characterization of the packings of granular regular polygons.

PubMed

Wang, Chuncheng; Dong, Kejun; Yu, Aibing

2015-12-01

By using a recently developed method for discrete modeling of nonspherical particles, we simulate the random packings of granular regular polygons with three to 11 edges under gravity. The effects of shape and friction on the packing structures are investigated by various structural parameters, including packing fraction, the radial distribution function, coordination number, Voronoi tessellation, and bond-orientational order. We find that packing fraction is generally higher for geometrically nonfrustrated regular polygons, and can be increased by the increase of edge number and decrease of friction. The changes of packing fraction are linked with those of the microstructures, such as the variations of the translational and orientational orders and local configurations. In particular, the free areas of Voronoi tessellations (which are related to local packing fractions) can be described by log-normal distributions for all polygons. The quantitative analyses establish a clearer picture for the packings of regular polygons.

Investigation of the structural behavior of the blades of a darrieus wind turbine†

NASA Astrophysics Data System (ADS)

Rosen, A.; Abramovich, H.

1985-06-01

A theoretical model in which account is taken of the non-linear, non-planar structural behavior of the curved blades of a Darrieus wind turbine is described. This model is simpler and needs less computational effort than some other models, but is still accurate enough for most engineering purposes. By using the present method, it is possible to treat any blade geometry, any structural, mass and aerodynamic blade properties distribution and any combination of boundary conditions. The model is used in order to calculate the blade behavior under the influence of concentrated loads, gravity loads and centrifugal loads. In order to verify the theoretical model, predictions are compared with experimental results which are obtained from tests with small models of curved blades. Usually the agreement between the theoretical and experimental results is very good. The influence of different parameters on blade behavior is presented and discussed.

A facile preparation route for netlike microstructures on a stainless steel using an ethanol-mediated femtosecond laser irradiation.

PubMed

Bian, Hao; Yang, Qing; Liu, Hewei; Chen, Feng; Du, Guangqing; Si, Jinhai; Hou, Xun

2013-03-01

Netlike or porous microstructures are highly desirable in metal implants and biomedical monitoring applications. However, realization of such microstructures remains technically challenging. Here, we report a facile and environmentally friendly method to prepare netlike microstructures on a stainless steel by taking the full advantage of the liquid-mediated femtosecond laser ablation. An unordered netlike structure and a quasi-ordered array of holes can be fabricated on the surface of stainless steel via an ethanol-mediated femtosecond laser line-scan method. SEM analysis of the surface morphology indicates that the porous netlike structure is in the micrometer scale and the diameter of the quasi-ordered holes ranges from 280 nm to 320 nm. Besides, we find that the obtained structures are tunable by altering the laser processing parameters especially scanning speed. Copyright © 2012 Elsevier B.V. All rights reserved.

Ellipsoidal analysis of coordination polyhedra

PubMed Central

Cumby, James; Attfield, J. Paul

2017-01-01

The idea of the coordination polyhedron is essential to understanding chemical structure. Simple polyhedra in crystalline compounds are often deformed due to structural complexity or electronic instabilities so distortion analysis methods are useful. Here we demonstrate that analysis of the minimum bounding ellipsoid of a coordination polyhedron provides a general method for studying distortion, yielding parameters that are sensitive to various orders in metal oxide examples. Ellipsoidal analysis leads to discovery of a general switching of polyhedral distortions at symmetry-disallowed transitions in perovskites that may evidence underlying coordination bistability, and reveals a weak off-centre ‘d5 effect' for Fe3+ ions that could be exploited in multiferroics. Separating electronic distortions from intrinsic deformations within the low temperature superstructure of magnetite provides new insights into the charge and trimeron orders. Ellipsoidal analysis can be useful for exploring local structure in many materials such as coordination complexes and frameworks, organometallics and organic molecules. PMID:28146146

Transition from two-dimensional photonic crystals to dielectric metasurfaces in the optical diffraction with a fine structure

PubMed Central

Rybin, Mikhail V.; Samusev, Kirill B.; Lukashenko, Stanislav Yu.; Kivshar, Yuri S.; Limonov, Mikhail F.

2016-01-01

We study experimentally a fine structure of the optical Laue diffraction from two-dimensional periodic photonic lattices. The periodic photonic lattices with the C4v square symmetry, orthogonal C2v symmetry, and hexagonal C6v symmetry are composed of submicron dielectric elements fabricated by the direct laser writing technique. We observe surprisingly strong optical diffraction from a finite number of elements that provides an excellent tool to determine not only the symmetry but also exact number of particles in the finite-length structure and the sample shape. Using different samples with orthogonal C2v symmetry and varying the lattice spacing, we observe experimentally a transition between the regime of multi-order diffraction, being typical for photonic crystals to the regime where only the zero-order diffraction can be observed, being is a clear fingerprint of dielectric metasurfaces characterized by effective parameters. PMID:27491952

Periodic and rational solutions of the reduced Maxwell-Bloch equations

NASA Astrophysics Data System (ADS)

Wei, Jiao; Wang, Xin; Geng, Xianguo

2018-06-01

We investigate the reduced Maxwell-Bloch (RMB) equations which describe the propagation of short optical pulses in dielectric materials with resonant non-degenerate transitions. The general Nth-order periodic solutions are provided by means of the Darboux transformation. The Nth-order degenerate periodic and Nth-order rational solutions containing several free parameters with compact determinant representations are derived from two different limiting cases of the obtained general periodic solutions, respectively. Explicit expressions of these solutions from first to second order are presented. Typical nonlinear wave patterns for the four components of the RMB equations such as single-peak, double-peak-double-dip, double-peak and single-dip structures in the second-order rational solutions are shown. This kind of the rational solutions correspond to rogue waves in the reduced Maxwell-Bloch equations.

Latent transition models with latent class predictors: attention deficit hyperactivity disorder subtypes and high school marijuana use

PubMed Central

Reboussin, Beth A.; Ialongo, Nicholas S.

2011-01-01

Summary Attention deficit hyperactivity disorder (ADHD) is a neurodevelopmental disorder which is most often diagnosed in childhood with symptoms often persisting into adulthood. Elevated rates of substance use disorders have been evidenced among those with ADHD, but recent research focusing on the relationship between subtypes of ADHD and specific drugs is inconsistent. We propose a latent transition model (LTM) to guide our understanding of how drug use progresses, in particular marijuana use, while accounting for the measurement error that is often found in self-reported substance use data. We extend the LTM to include a latent class predictor to represent empirically derived ADHD subtypes that do not rely on meeting specific diagnostic criteria. We begin by fitting two separate latent class analysis (LCA) models by using second-order estimating equations: a longitudinal LCA model to define stages of marijuana use, and a cross-sectional LCA model to define ADHD subtypes. The LTM model parameters describing the probability of transitioning between the LCA-defined stages of marijuana use and the influence of the LCA-defined ADHD subtypes on these transition rates are then estimated by using a set of first-order estimating equations given the LCA parameter estimates. A robust estimate of the LTM parameter variance that accounts for the variation due to the estimation of the two sets of LCA parameters is proposed. Solving three sets of estimating equations enables us to determine the underlying latent class structures independently of the model for the transition rates and simplifying assumptions about the correlation structure at each stage reduces the computational complexity. PMID:21461139

Structural heritage, reactivation and distribution of fault and fracture network in a rifting context: Case study of the western shoulder of the Upper Rhine Graben

NASA Astrophysics Data System (ADS)

Bertrand, Lionel; Jusseaume, Jessie; Géraud, Yves; Diraison, Marc; Damy, Pierre-Clément; Navelot, Vivien; Haffen, Sébastien

2018-03-01

In fractured reservoirs in the basement of extensional basins, fault and fracture parameters like density, spacing and length distribution are key properties for modelling and prediction of reservoir properties and fluids flow. As only large faults are detectable using basin-scale geophysical investigations, these fine-scale parameters need to be inferred from faults and fractures in analogous rocks at the outcrop. In this study, we use the western shoulder of the Upper Rhine Graben as an outcropping analogue of several deep borehole projects in the basement of the graben. Geological regional data, DTM (Digital Terrain Model) mapping and outcrop studies with scanlines are used to determine the spatial arrangement of the faults from the regional to the reservoir scale. The data shows that: 1) The fault network can be hierarchized in three different orders of scale and structural blocks with a characteristic structuration. This is consistent with other basement rocks studies in other rifting system allowing the extrapolation of the important parameters for modelling. 2) In the structural blocks, the fracture network linked to the faults is linked to the interplay between rock facies variation linked to the rock emplacement and the rifting event.

Assessment of the integrity of concrete bridge structures by acoustic emission technique

NASA Astrophysics Data System (ADS)

Yoon, Dong-Jin; Park, Philip; Jung, Juong-Chae; Lee, Seung-Seok

2002-06-01

This study was aimed at developing a new method for assessing the integrity of concrete structures. Especially acoustic emission technique was used in carrying out both laboratory experiment and field application. From the previous laboratory study, we confirmed that AE analysis provided a promising approach for estimating the level of damage and distress in concrete structures. The Felicity ratio, one of the key parameter for assessing damage, exhibits a favorable correlation with the overall damage level. The total number of AE events under stepwise cyclic loading also showed a good agreement with the damage level. In this study, a new suggested technique was applied to several concrete bridges in Korea in order to verify the applicability in field. The AE response was analyzed to obtain key parameters such as the total number and rate of AE events, AE parameter analysis for each event, and the characteristic features of the waveform as well as Felicity ratio analysis. Stepwise loading-unloading procedure for AE generation was introduced in field test by using each different weight of vehicle. According to the condition of bridge, for instance new or old bridge, AE event rate and AE generation behavior indicated many different aspects. The results showed that the suggested analyzing method would be a promising approach for assessing the integrity of concrete structures.

On the P 21/m and Pmmn pathways of the B1 B2 phase transition in NaCl: a quantum-mechanical study

NASA Astrophysics Data System (ADS)

Catti, Michele

2004-06-01

The monoclinic P 21/m and orthorhombic Pmmn (Watanabe et al' s-type) mechanisms of the high-pressure phase transition of NaCl between the B1 (rocksalt, Fm\\overline 3 m ) and B2 (CsCl-like, Pm\\overline 3 m ) cubic phases were investigated by ab initio DFT techniques with all-electron localized basis sets. Enthalpy profiles versus the order parameter were computed at constant pressures of 15, 26.3 (equilibrium) and 35 GPa for each pathway. The monoclinic path shows a lower activation enthalpy at the equilibrium pressure, but at different p values (hysteresis effects) the other mechanism becomes competitive. In the P 21/m case, sharp jumps of structural parameters are observed along the transformation coordinate, which can be explained by a mechanism based on discontinuous sliding of alternating pairs of (100) atomic layers. This accounts also for the predicted formation of a metastable intermediate Cmcm phase with TlI-like structure, similar to that observed experimentally at high pressure in AgCl, and the relations with the KOH structure are discussed, too. On the other hand, along the Pmmn pathway the structural parameters vary quite smoothly, indicating a continuous motion of neighbouring atomic planes within the constraint of the additional mirror symmetry.

Nonmagnetic impurity resonances as a signature of sign-reversal pairing in FeAs-based superconductors.

PubMed

Zhang, Degang

2009-10-30

The energy band structure of FeAs-based superconductors is fitted by a tight-binding model with two Fe ions per unit cell and two degenerate orbitals per Fe ion. Based on this, superconductivity with extended s-wave pairing symmetry of the form cosk(x)+cosk(y) is examined. The local density of states near an impurity is also investigated by using the T-matrix approach. For the nonmagnetic scattering potential, we found that there exist two major resonances inside the gap. The height of the resonance peaks depends on the strength of the impurity potential. These in-gap resonances are originated in the Andreev's bound states due to the quasiparticle scattering between the hole Fermi surfaces around Gamma point with positive order parameter and the electron Fermi surfaces around M point with negative order parameter.