Structure of 18R shifted hexagonal perovskite La{sub 6}MgTi{sub 4}O{sub 18} revisited by neutron diffraction

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

Lu, Fengqi; Kuang, Xiaojun, E-mail: kuangxj@glut.edu.cn

The structure of 18-layer shifted B-site deficient hexagonal perovskite La{sub 6}MgTi{sub 4}O{sub 18} compound has been re-examined by neutron powder diffraction. Structural analysis reveals that La{sub 6}MgTi{sub 4}O{sub 18} compound adopts a 18R octahedral-tilted structure with LaO{sub 3} layer stacking sequence of (hhcccc){sub 3} in space group R{sup {sup -}}3, in contrast with the previously proposed R3m. La{sub 6}MgTi{sub 4}O{sub 18} demonstrates partially ordered Mg cation distribution with a preference on the central octahedral sites over the outer octahedral sites in the cubic perovskite blocks isolated by the single vacant octahedral layers between the two consecutive hexagonal layers. The instabilitymore » of the La{sub 6}MgTi{sub 4}O{sub 18} on alumina ceramic substrate at high temperature and its dependencies of cell parameters and permittivity were characterized as well. - Graphical abstract: 18-layer shifted hexagonal perovskite La{sub 6}MgTi{sub 4}O{sub 18} adopts octahedral-tilted structure in R{sup {sup -}}3 and demonstrates partially ordered Mg distribution in the cubic perovskite blocks isolated by the vacant octahedral layers. - Highlights: • Neutron diffraction reveals an octahedra-tilted structure in R{sup {sup -}}3 for La{sub 6}MgTi{sub 4}O{sub 18}. • Mg/Ti distribution in La{sub 6}MgTi{sub 4}O{sub 18} is partially ordered in the perovskite blocks. • Instability of La{sub 6}MgTi{sub 4}O{sub 18} on alumina ceramic at high temperature is demonstrated.« less

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

Kweon, Kyoung E.; Aberg, Daniel; Lordi, Vincenzo

The atomic and electronic structures of 60° glide perfect and 30°/90° glide partial dislocations in CdTe are studied using combined semi-empirical and density functional theory calculations. The calculations predict that the dislocation cores tend to undergo significant reconstructions along the dislocation lines from the singly-periodic (SP) structures, yielding either doubly-periodic (DP) ordering by forming a dimer or quadruply-periodic (QP) ordering by alternating a dimer and a missing dimer. Charge modulation along the dislocation line, accompanied by the QP reconstruction for the Cd-/Te-core 60° perfect and 30° partials or the DP reconstruction for the Cd-core 90° partial, results in semiconducting character,more » as opposed to the metallic character of the SP dislocation cores. Dislocation-induced defect states for the 60° Cd-/Te-core are located relatively close to the band edges, whereas the defect states lie in the middle of the band gap for the 30° Cd-/Te-core partial dislocations. In addition to the intracore charge modulation within each QP core, the possibility of intercore charge transfer between two different dislocation cores when they are paired together in the same system is discussed. As a result, the analysis of the electronic structures reveals the potential role of the dislocations on charge transport in CdTe, particularly in terms of charge trapping and recombination.« less

Generation of three-dimensional body-fitted grids by solving hyperbolic partial differential equations

NASA Technical Reports Server (NTRS)

Steger, Joseph L.

1989-01-01

Hyperbolic grid generation procedures are described which have been used in external flow simulations about complex configurations. For many practical applications a single well-ordered (i.e., structured) grid can be used to mesh an entire configuration, in other problems, composite or unstructured grid procedures are needed. Although the hyperbolic partial differential equation grid generation procedure has mainly been utilized to generate structured grids, an extension of the procedure to semiunstructured grids is briefly described. Extensions of the methodology are also described using two-dimensional equations.

Generation of three-dimensional body-fitted grids by solving hyperbolic and parabolic partial differential equations

NASA Technical Reports Server (NTRS)

Steger, Joseph L.

1989-01-01

Hyperbolic grid generation procedures are described which have been used in external flow simulations about complex configurations. For many practical applications a single well-ordered (i.e., structured) grid can be used to mesh an entire configuration, in other problems, composite or unstructured grid procedures are needed. Although the hyperbolic partial differential equation grid generation procedure has mainly been utilized to generate structured grids, extension of the procedure to semiunstructured grids is briefly described. Extensions of the methodology are also described using two-dimensional equations.

Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials.

PubMed

Skelton, Jonathan M; Loke, Desmond; Lee, Taehoon; Elliott, Stephen R

2015-07-08

We present an in silico study of the neuromorphic-computing behavior of the prototypical phase-change material, Ge2Sb2Te5, using ab initio molecular-dynamics simulations. Stepwise changes in structural order in response to temperature pulses of varying length and duration are observed, and a good reproduction of the spike-timing-dependent plasticity observed in nanoelectronic synapses is demonstrated. Short above-melting pulses lead to instantaneous loss of structural and chemical order, followed by delayed partial recovery upon structural relaxation. We also investigate the link between structural order and electrical and optical properties. These results pave the way toward a first-principles understanding of phase-change physics beyond binary switching.

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

Choi, Cheong R.

The structural changes of kinetic Alfvén solitary waves (KASWs) due to higher-order terms are investigated. While the first-order differential equation for KASWs provides the dispersion relation for kinetic Alfvén waves, the second-order differential equation describes the structural changes of the solitary waves due to higher-order nonlinearity. The reductive perturbation method is used to obtain the second-order and third-order partial differential equations; then, Kodama and Taniuti's technique [J. Phys. Soc. Jpn. 45, 298 (1978)] is applied in order to remove the secularities in the third-order differential equations and derive a linear second-order inhomogeneous differential equation. The solution to this new second-ordermore » equation indicates that, as the amplitude increases, the hump-type Korteweg-de Vries solution is concentrated more around the center position of the soliton and that dip-type structures form near the two edges of the soliton. This result has a close relationship with the interpretation of the complex KASW structures observed in space with satellites.« less

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.

The impacts of surface polarity on the solubility of nanoparticle

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

Zhu, Jianzhuo; Su, Jiguo, E-mail: jiguosu@ysu.edu.cn; Ou, Xinwen

In order to study the dependence of water solubility and hydration behavior of nanoparticles on their surface polarity, we designed polar nanoparticles with varying surface polarity by assigning atomic partial charge to the surface of C60. The water solubility of the nanoparticle is enhanced by several orders of magnitude after the introduction of surface polarity. Nevertheless, when the atomic partial charge grows beyond a certain value (q{sub M}), the solubility continuously decreases to the level of nonpolar nanoparticle. It should be noted that such q{sub M} is comparable with atomic partial charge of a variety of functional groups. The hydrationmore » behaviors of nanoparticles were then studied to investigate the non-monotonic dependence of solubility on the surface polarity. The interaction between the polar nanoparticle and the hydration water is stronger than the nonpolar counterpart, which should facilitate the dissolution of the nanoparticles. On the other hand, the surface polarity also reduces the interaction of hydration water with the other water molecules and enhances the interaction between the nanoparticles which may hinder their dispersion. Besides, the introduction of surface polarity disturbs and even rearranges the hydration structure of nonpolar nanoparticle. Interestingly, the polar nanoparticle with less ordered hydration structure tends to have higher water solubility.« less

Magnetocaloric effects and electrical resistivity of Ni2Mn0.55CoxCr0.45-xGa - A Heusler alloy system exhibiting a partially-decoupled first-order phase transition

NASA Astrophysics Data System (ADS)

Brock, Jeffrey; Khan, Mahmud

2018-05-01

The phase transitions and associated magnetocaloric properties of the Ni2Mn0.55CoxCr0.45-xGa (0 ≤ x ≤ 0.25) Heusler alloy system have been investigated. All samples exhibit a first-order martensitic phase transition, evidenced by a sharp drop in the resistivity versus temperature data and a thermomagnetic irreversibility in the dc magnetization data of the respective samples. Large magnetic entropy changes have also been observed near the phase transitions. The martensitic transformation temperature increases as Cr is partially replaced with Co. Additionally, this substitution leads to a partial decoupling of the magnetic and structural phase transitions, dramatically suppressing any magnetic hysteresis losses. Furthermore, the change in electrical resistivity during the phase transition remains relatively constant across the system, despite major changes in the degree of structural disorder and magnetostructural phase transition coupling. Detailed experimental results and conjectures as to the origin of these behaviors have been provided.

Leading order relativistic chiral nucleon-nucleon interaction

NASA Astrophysics Data System (ADS)

Ren, Xiu-Lei; Li, Kai-Wen; Geng, Li-Sheng; Long, Bingwei; Ring, Peter; Meng, Jie

2018-01-01

Motivated by the successes of relativistic theories in studies of atomic/molecular and nuclear systems and the need for a relativistic chiral force in relativistic nuclear structure studies, we explore a new relativistic scheme to construct the nucleon-nucleon interaction in the framework of covariant chiral effective field theory. The chiral interaction is formulated up to leading order with covariant power counting and a Lorentz invariant chiral Lagrangian. We find that the relativistic scheme induces all six spin operators needed to describe the nuclear force. A detailed investigation of the partial wave potentials shows a better description of the {}1S0 and {}3P0 phase shifts than the leading order Weinberg approach, and similar to that of the next-to-leading order Weinberg approach. For the other partial waves with angular momenta J≥slant 1, the relativistic results are almost the same as their leading order non-relativistic counterparts. )

Predicted Errors In Children's Early Sentence Comprehension

PubMed Central

Gertner, Yael; Fisher, Cynthia

2012-01-01

Children use syntax to interpret sentences and learn verbs; this is syntactic bootstrapping. The structure-mapping account of early syntactic bootstrapping proposes that a partial representation of sentence structure, the set of nouns occurring with the verb, guides initial interpretation and provides an abstract format for new learning. This account predicts early successes, but also telltale errors: Toddlers should be unable to tell transitive sentences from other sentences containing two nouns. In testing this prediction, we capitalized on evidence that 21-month-olds use what they have learned about noun order in English sentences to understand new transitive verbs. In two experiments, 21-month-olds applied this noun-order knowledge to two-noun intransitive sentences, mistakenly assigning different interpretations to “The boy and the girl are gorping!” and “The girl and the boy are gorping!”. This suggests that toddlers exploit partial representations of sentence structure to guide sentence interpretation; these sparse representations are useful, but error-prone. PMID:22525312

Predicting the Crystal Structure and Phase Transitions in High-Entropy Alloys

NASA Astrophysics Data System (ADS)

King, D. M.; Middleburgh, S. C.; Edwards, L.; Lumpkin, G. R.; Cortie, M.

2015-06-01

High-entropy alloys (HEAs) have advantageous properties compared with other systems as a result of their chemistry and crystal structure. The transition between a face-centered cubic (FCC) and body-centered cubic (BCC) structure in the Al x CoCrFeNi high-entropy alloy system has been investigated on the atomic scale in this work. The Al x CoCrFeNi system, as well as being a useful system itself, can also be considered a model HEA material. Ordering in the FCC structure was investigated, and an order-disorder transition was predicted at ~600 K. It was found that, at low temperatures, an ordered lattice is favored over a truly random lattice. The fully disordered BCC structure was found to be unstable. When partial ordering was imposed (lowering the symmetry), with Al and Ni limited specific sites of the BCC system, the BCC packing was stabilized. Decomposition of the ordered BCC single phase into a dual phase (Al-Ni rich and Fe-Cr rich) is also considered.

Origins and implications of the ordering of oxygen vacancies and localized electrons on partially reduced CeO 2(111)

DOE PAGES

Sutton, Jonathan E.; Beste, Ariana; Steven H. Overbury

2015-10-12

In this study, we use density functional theory to explain the preferred structure of partially reduced CeO 2(111). Low-energy ordered structures are formed when the vacancies are isolated (maximized intervacancy separation) and the size of the Ce 3+ ions is minimized. Both conditions help minimize disruptions to the lattice around the vacancy. The stability of the ordered structures suggests that isolated vacancies are adequate for modeling more complex (e.g., catalytic) systems. Oxygen diffusion barriers are predicted to be low enough that O diffusion between vacancies is thermodynamically controlled at room temperature. The O-diffusion-reaction energies and barriers are decreased when onemore » Ce f electron hops from a nearest-neighbor Ce cation to a next-nearest-neighbor Ce cation, with a barrier that has been estimated to be slightly less than the barrier to O diffusion in the absence of polaron hopping. In conculsion, this indicates that polaron hopping plays a key role in facilitating the overall O diffusion process, and depending on the relative magnitudes of the polaron hopping and O diffusion barriers, polaron hopping may be the kinetically limiting process.« less

Surface atomic structure of alloyed Mn 5Ge 3(0 0 0 1) by scanning tunneling microscopy

NASA Astrophysics Data System (ADS)

Kim, Howon; Jung, Goo-Eun; Yoon, Jong Keon; Chung, Kyung Hoon; Kahng, Se-Jong

Surface atomic structure of Mn 5Ge 3(0 0 0 1) is studied by scanning tunneling microscopy. Hexagonal honeycomb ordering is observed at high energy levels, ∣ E - EF∣ ˜ 1.2 eV, on the flat regions of three-dimensional Mn 5Ge 3 islands. At low energy levels, ∣ E - EF∣ ˜ 0.5 eV, however, atomic images exhibit dot-array and ring-array structures, which show complete and partial contrast inversion, compared to the honeycomb ordering. Experimental observations are discussed on the basis of possible atomic models.

Computation of partially invariant solutions for the Einstein Walker manifolds' identifying equations

NASA Astrophysics Data System (ADS)

Nadjafikhah, Mehdi; Jafari, Mehdi

2013-12-01

In this paper, partially invariant solutions (PISs) method is applied in order to obtain new four-dimensional Einstein Walker manifolds. This method is based on subgroup classification for the symmetry group of partial differential equations (PDEs) and can be regarded as the generalization of the similarity reduction method. For this purpose, those cases of PISs which have the defect structure δ=1 and are resulted from two-dimensional subalgebras are considered in the present paper. Also it is shown that the obtained PISs are distinct from the invariant solutions that obtained by similarity reduction method.

Inferring microRNA regulation of mRNA with partially ordered samples of paired expression data and exogenous prediction algorithms.

PubMed

Godsey, Brian; Heiser, Diane; Civin, Curt

2012-01-01

MicroRNAs (miRs) are known to play an important role in mRNA regulation, often by binding to complementary sequences in "target" mRNAs. Recently, several methods have been developed by which existing sequence-based target predictions can be combined with miR and mRNA expression data to infer true miR-mRNA targeting relationships. It has been shown that the combination of these two approaches gives more reliable results than either by itself. While a few such algorithms give excellent results, none fully addresses expression data sets with a natural ordering of the samples. If the samples in an experiment can be ordered or partially ordered by their expected similarity to one another, such as for time-series or studies of development processes, stages, or types, (e.g. cell type, disease, growth, aging), there are unique opportunities to infer miR-mRNA interactions that may be specific to the underlying processes, and existing methods do not exploit this. We propose an algorithm which specifically addresses [partially] ordered expression data and takes advantage of sample similarities based on the ordering structure. This is done within a Bayesian framework which specifies posterior distributions and therefore statistical significance for each model parameter and latent variable. We apply our model to a previously published expression data set of paired miR and mRNA arrays in five partially ordered conditions, with biological replicates, related to multiple myeloma, and we show how considering potential orderings can improve the inference of miR-mRNA interactions, as measured by existing knowledge about the involved transcripts.

Numerical analysis of micro-/nanoscale gas-film lubrication of sliding surface with complicated structure

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

Kawagoe, Yoshiaki; Isono, Susumu; Takeno, Takanori

2014-12-09

It has been reported that the friction between a partially polished diamond-coated surface and a metal surface was drastically reduced to zero when they are slid at a few m/s. Since the sliding was noiseless, it seems that the diamond-coated surface was levitated over the counter surface and the sliding mechanism was the gas film lubrication. Recently, the mechanism of levitation of a slider with a micro/nanoscale surface structure on a rotating disk was theoretically clarified [S. Yonemura et al., Tribol. Lett., (2014), doi:10.1007/s11249-014-0368-2]. Probably, the partially polished diamond-coated surface may be levitated by high gas pressure generated by themore » micro/nanoscale surface structure on it. In this study, in order to verify our deduction, we performed numerical simulations of sliding of partially polished diamond-coated surface by reproducing its complicated surface structure using the data measured by an atomic force microscope (AFM). As a result, we obtained the lift force which is large enough to levitate the slider used in the experiment.« less

A new approach to treat discontinuities in multi-layered soils

NASA Astrophysics Data System (ADS)

Berardi, Marco; Difonzo, Fabio; Caputo, Maria; Vurro, Michele; Lopez, Luciano

2017-04-01

The water infiltration into two (or more) layered soils can give rise to preferential flow paths at the interface between different soils. The deep understanding of this phenomenon can be of great interest in modeling different environmental problems in geosciences and hydrology. Flow through layered soils arises naturally in agriculture, and layered soils are also engineered as cover liners for landfills. In particular, the treatment of the soil discontinuity is of great interest from the modeling and the numerical point of view, and is still an open problem.% (see, for example, te{Matthews_et_al,Zha_vzj_2013,DeLuca_Cepeda_ASCE_2016}). Assuming to approximate the soils with different porous media, the governing equation for this phenomenon is Richards' equation, in the following form: {eq:different_Richards_1} C_1(ψ) partial ψ/partial t = partial /partial z [ K_1(ψ) ( partial ψ/partial z - 1 ) ], \\quad if \\quad z < \\overline{z}, C_2(ψ) partial ψ/partial t = partial /partial z [ K_2(ψ) ( partial ψ/partial z - 1 ) ], \\quad if \\quad z > \\overline{z}, where \\overline{z} is the spatial threshold that identifies the change in soil structure, and C1 C_2, K_1, K_2, the hydraulic functions that describe the upper and the lower soil, respectively. The ψ-based form is used, in this work. Here we have used the Filippov's theory in order to deal with discontinuous differential systems, and we handled opportunely the numerical discretization in order to treat the abovementioned system by means of this theory, letting the discontinuity depend on the state variable. The advantage of this technique is a better insight on the solution behavior on the discontinuity surface, and the no-need to average the hydraulic conductivity field on the threshold itself, as in the existing literature.

Control of Partial Coalescence of Self-Assembled Metal Nano-Particles across Lyotropic Liquid Crystals Templates towards Long Range Meso-Porous Metal Frameworks Design

PubMed Central

Dumée, Ludovic F.; Lemoine, Jean-Baptiste; Ancel, Alice; Hameed, Nishar; He, Li; Kong, Lingxue

2015-01-01

The formation of purely metallic meso-porous metal thin films by partial interface coalescence of self-assembled metal nano-particles across aqueous solutions of Pluronics triblock lyotropic liquid crystals is demonstrated for the first time. Small angle X-ray scattering was used to study the influence of the thin film composition and processing conditions on the ordered structures. The structural characteristics of the meso-structures formed demonstrated to primarily rely on the lyotropic liquid crystal properties while the nature of the metal nano-particles used as well as the their diameters were found to affect the ordered structure formation. The impact of the annealing temperature on the nano-particle coalescence and efficiency at removing the templating lyotropic liquid crystals was also analysed. It is demonstrated that the lyotropic liquid crystal is rendered slightly less thermally stable, upon mixing with metal nano-particles and that low annealing temperatures are sufficient to form purely metallic frameworks with average pore size distributions smaller than 500 nm and porosity around 45% with potential application in sensing, catalysis, nanoscale heat exchange, and molecular separation. PMID:28347094

Presence of Peierls pairing and absence of insulator-to-metal transition in VO2 (A): a structure-property relationship study.

PubMed

Popuri, S R; Artemenko, A; Decourt, R; Villesuzanne, A; Pollet, M

2017-03-01

Layered vanadium oxides have been extensively explored due to their interesting metal-insulator transitions and energy conversion/storage applications. In the present study, we have successfully synthesized VO 2 (A) polymorph powder samples by a single-step hydrothermal synthesis process and consolidated them using spark plasma sintering. The structural and electronic properties of VO 2 (A) are measured over a large temperature range from liquid helium, across the structural transition (400-440 K) and up to 500 K. The structural analysis around this transition reveals an antiferrodistorsive to partially ferrodistorsive ordering upon cooling. It is followed by a progressive antiferromagnetic spin pairing which fully settles at about 150 K. The transport measurements show that, in contrast to the rutile archetype VO 2 (R/M1), the structural transition comes with a transition from semiconductor to band-type insulator. Under these circumstances, we propose a scenario with a high temperature antiferrodistorsive paramagnetic semiconducting phase, followed by an intermediate regime with a partially ferrodistorsive paramagnetic semiconducting phase, and finally a low temperature partially ferrodistorsive antiferromagnetic band insulator phase with a possible V-V Peierls-type pairing.

Uniscale multi-view registration using double dog-leg method

NASA Astrophysics Data System (ADS)

Chen, Chao-I.; Sargent, Dusty; Tsai, Chang-Ming; Wang, Yuan-Fang; Koppel, Dan

2009-02-01

3D computer models of body anatomy can have many uses in medical research and clinical practices. This paper describes a robust method that uses videos of body anatomy to construct multiple, partial 3D structures and then fuse them to form a larger, more complete computer model using the structure-from-motion framework. We employ the Double Dog-Leg (DDL) method, a trust-region based nonlinear optimization method, to jointly optimize the camera motion parameters (rotation and translation) and determine a global scale that all partial 3D structures should agree upon. These optimized motion parameters are used for constructing local structures, and the global scale is essential for multi-view registration after all these partial structures are built. In order to provide a good initial guess of the camera movement parameters and outlier free 2D point correspondences for DDL, we also propose a two-stage scheme where multi-RANSAC with a normalized eight-point algorithm is first performed and then a few iterations of an over-determined five-point algorithm is used to polish the results. Our experimental results using colonoscopy video show that the proposed scheme always produces more accurate outputs than the standard RANSAC scheme. Furthermore, since we have obtained many reliable point correspondences, time-consuming and error-prone registration methods like the iterative closest points (ICP) based algorithms can be replaced by a simple rigid-body transformation solver when merging partial structures into a larger model.

Propagation properties of a partially coherent radially polarized beam in atmospheric turbulence

NASA Astrophysics Data System (ADS)

Zheng, Guo; Wang, Lin; Wang, Jue; Zhou, Muchun; Song, Minmin

2018-07-01

Based on the extended Huygens-Fresnel integral, second-order moments of the Wigner distribution function of a partially coherent radially polarized beam propagating through atmospheric turbulence are derived. Besides, propagation properties such as the mean-squared beam width, angular width, effective radius of curvature, beam propagation factor and Rayleigh range can also be obtained and calculated numerically. It is shown that the propagation properties are dependent on the spatial correlation length, refraction index structure constant and propagation distance.

Active-State Model of a Dopamine D2 Receptor - Gαi Complex Stabilized by Aripiprazole-Type Partial Agonists

PubMed Central

Kling, Ralf C.; Tschammer, Nuska; Lanig, Harald; Clark, Timothy; Gmeiner, Peter

2014-01-01

Partial agonists exhibit a submaximal capacity to enhance the coupling of one receptor to an intracellular binding partner. Although a multitude of studies have reported different ligand-specific conformations for a given receptor, little is known about the mechanism by which different receptor conformations are connected to the capacity to activate the coupling to G-proteins. We have now performed molecular-dynamics simulations employing our recently described active-state homology model of the dopamine D2 receptor-Gαi protein-complex coupled to the partial agonists aripiprazole and FAUC350, in order to understand the structural determinants of partial agonism better. We have compared our findings with our model of the D2R-Gαi-complex in the presence of the full agonist dopamine. The two partial agonists are capable of inducing different conformations of important structural motifs, including the extracellular loop regions, the binding pocket and, in particular, intracellular G-protein-binding domains. As G-protein-coupling to certain intracellular epitopes of the receptor is considered the key step of allosterically triggered nucleotide-exchange, it is tempting to assume that impaired coupling between the receptor and the G-protein caused by distinct ligand-specific conformations is a major determinant of partial agonist efficacy. PMID:24932547

Pressure-induced amorphization of charge ordered spinel AlV{sub 2}O{sub 4} at low temperature

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

Malavi, Pallavi S., E-mail: malavips@barc.gov.in; Karmakar, S., E-mail: malavips@barc.gov.in; Sharma, S. M.

2014-04-24

Structural properties of charge ordered spinel AlV{sub 2}O{sub 4} have been investigated under high pressure at low temperature (80K) by synchrotron based x-ray diffraction measurements. It is observed that upon increasing pressure the structure becomes progressively disordered due to the distortion of the AlO{sub 4} tetrahedral unit and undergoes amorphization above ∼12 GPa. While releasing pressure, the rhombohedral phase is only partially recovered at a much lower pressure (below 5 GPa). Within the stability of the rhombohedral phase, the distortion in the vanadium heptamer increases monotonically with pressure, suggesting enhanced charge ordering. This result is in sharp contrast with themore » recent observation of pressure-induced frustration in the charge ordered state leading to structural transition to the cubic phase at room temperature [JPCM 25, 292201, 2013].« less

Crystal and Magnetic Structures in Layered, Transition Metal Dihalides and Trihalides

DOE PAGES

McGuire, Michael A.

2017-04-27

Materials composed of two dimensional layers bonded to one another through weak van der Waals interactions often exhibit strongly anisotropic behaviors and can be cleaved into very thin specimens and sometimes into monolayer crystals. Interest in such materials is driven by the study of low dimensional physics and the design of functional heterostructures. Binary compounds with the compositions MX 2 and MX 3 where M is a metal cation and X is a halogen anion often form such structures. Magnetism can be incorporated by choosing a transition metal with a partially filled d-shell for M, enabling ferroic responses for enhancedmore » functionality. Here we give a brief overview of binary transition metal dihalides and trihalides, summarizing their crystallographic properties and long-range-ordered magnetic structures, focusing on those materials with layered crystal structures and partially filled d-shells required for combining low dimensionality and cleavability with magnetism.« less

Geometric asymmetry driven Janus micromotors

NASA Astrophysics Data System (ADS)

Zhao, Guanjia; Pumera, Martin

2014-09-01

The production and application of nano-/micromotors is of great importance. In order for the motors to work, asymmetry in their chemical composition or physical geometry must be present if no external asymmetric field is applied. In this paper, we present a ``coconut'' micromotor made of platinum through the partial or complete etching of the silica templates. It was shown that although both the inner and outer surfaces are made of the same material (Pt), motion of the structure can be observed as the convex surface is capable of generating oxygen bubbles. This finding shows that not only the chemical asymmetry of the micromotor, but also its geometric asymmetry can lead to fast propulsion of the motor. Moreover, a considerably higher velocity can be seen for partially etched coconut structures than the velocities of Janus or fully etched, shell-like motors. These findings will have great importance on the design of future micromotors.The production and application of nano-/micromotors is of great importance. In order for the motors to work, asymmetry in their chemical composition or physical geometry must be present if no external asymmetric field is applied. In this paper, we present a ``coconut'' micromotor made of platinum through the partial or complete etching of the silica templates. It was shown that although both the inner and outer surfaces are made of the same material (Pt), motion of the structure can be observed as the convex surface is capable of generating oxygen bubbles. This finding shows that not only the chemical asymmetry of the micromotor, but also its geometric asymmetry can lead to fast propulsion of the motor. Moreover, a considerably higher velocity can be seen for partially etched coconut structures than the velocities of Janus or fully etched, shell-like motors. These findings will have great importance on the design of future micromotors. Electronic supplementary information (ESI) available: Additional SEM images, data analysis, Videos S-1 and S-2. See DOI: 10.1039/c4nr02393e

Capacity of MIMO free space optical communications using multiple partially coherent beams propagation through non-Kolmogorov strong turbulence.

PubMed

Deng, Peng; Kavehrad, Mohsen; Liu, Zhiwen; Zhou, Zhou; Yuan, Xiuhua

2013-07-01

We study the average capacity performance for multiple-input multiple-output (MIMO) free-space optical (FSO) communication systems using multiple partially coherent beams propagating through non-Kolmogorov strong turbulence, assuming equal gain combining diversity configuration and the sum of multiple gamma-gamma random variables for multiple independent partially coherent beams. The closed-form expressions of scintillation and average capacity are derived and then used to analyze the dependence on the number of independent diversity branches, power law α, refractive-index structure parameter, propagation distance and spatial coherence length of source beams. Obtained results show that, the average capacity increases more significantly with the increase in the rank of MIMO channel matrix compared with the diversity order. The effect of the diversity order on the average capacity is independent of the power law, turbulence strength parameter and spatial coherence length, whereas these effects on average capacity are gradually mitigated as the diversity order increases. The average capacity increases and saturates with the decreasing spatial coherence length, at rates depending on the diversity order, power law and turbulence strength. There exist optimal values of the spatial coherence length and diversity configuration for maximizing the average capacity of MIMO FSO links over a variety of atmospheric turbulence conditions.

Standing spin-wave mode structure and linewidth in partially disordered hexagonal arrays of perpendicularly magnetized sub-micron Permalloy discs

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

Ross, N., E-mail: rossn2282@gmail.com; Kostylev, M., E-mail: mikhail.kostylev@uwa.edu.au; Stamps, R. L.

2014-09-21

Standing spin wave mode frequencies and linewidths in partially disordered perpendicular magnetized arrays of sub-micron Permalloy discs are measured using broadband ferromagnetic resonance and compared to analytical results from a single, isolated disc. The measured mode structure qualitatively reproduces the structure expected from the theory. Fitted demagnetizing parameters decrease with increasing array disorder. The frequency difference between the first and second radial modes is found to be higher in the measured array systems than predicted by theory for an isolated disc. The relative frequencies between successive spin wave modes are unaffected by reduction of the long-range ordering of discs inmore » the array. An increase in standing spin wave resonance linewidth at low applied magnetic fields is observed and grows more severe with increased array disorder.« less

Mechanical Characterization of Partially Crystallized Sphere Packings

NASA Astrophysics Data System (ADS)

Hanifpour, M.; Francois, N.; Vaez Allaei, S. M.; Senden, T.; Saadatfar, M.

2014-10-01

We study grain-scale mechanical and geometrical features of partially crystallized packings of frictional spheres, produced experimentally by a vibrational protocol. By combining x-ray computed tomography, 3D image analysis, and discrete element method simulations, we have access to the 3D structure of internal forces. We investigate how the network of mechanical contacts and intergranular forces change when the packing structure evolves from amorphous to near perfect crystalline arrangements. We compare the behavior of the geometrical neighbors (quasicontracts) of a grain to the evolution of the mechanical contacts. The mechanical coordination number Zm is a key parameter characterizing the crystallization onset. The high fluctuation level of Zm and of the force distribution in highly crystallized packings reveals that a geometrically ordered structure still possesses a highly random mechanical backbone similar to that of amorphous packings.

76 FR 38206 - Public Land Order No. 7772; Partial Revocation of the Executive Order dated April 17, 1926; Idaho

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-29

... (IDI-35073)] Public Land Order No. 7772; Partial Revocation of the Executive Order dated April 17, 1926; Idaho AGENCY: Bureau of Land Management, Interior. ACTION: Public Land Order. SUMMARY: This order partially revokes a withdrawal created by an Executive Order insofar as it affects 369.68 acres of public...

Detection of partial-thickness tears in ligaments and tendons by Stokes-polarimetry imaging

NASA Astrophysics Data System (ADS)

Kim, Jihoon; John, Raheel; Walsh, Joseph T.

2008-02-01

A Stokes polarimetry imaging (SPI) system utilizes an algorithm developed to construct degree of polarization (DoP) image maps from linearly polarized light illumination. Partial-thickness tears of turkey tendons were imaged by the SPI system in order to examine the feasibility of the system to detect partial-thickness rotator cuff tear or general tendon pathology. The rotating incident polarization angle (IPA) for the linearly polarized light provides a way to analyze different tissue types which may be sensitive to IPA variations. Degree of linear polarization (DoLP) images revealed collagen fiber structure, related to partial-thickness tears, better than standard intensity images. DoLP images also revealed structural changes in tears that are related to the tendon load. DoLP images with red-wavelength-filtered incident light may show tears and related organization of collagen fiber structure at a greater depth from the tendon surface. Degree of circular polarization (DoCP) images exhibited well the horizontal fiber orientation that is not parallel to the vertically aligned collagen fibers of the tendon. The SPI system's DOLP images reveal alterations in tendons and ligaments, which have a tissue matrix consisting largely of collagen, better than intensity images. All polarized images showed modulated intensity as the IPA was varied. The optimal detection of the partial-thickness tendon tears at a certain IPA was observed. The SPI system with varying IPA and spectral information can improve the detection of partial-thickness rotator cuff tears by higher visibility of fiber orientations and thereby improve diagnosis and treatment of tendon related injuries.

Flexibility in Macro-Scripts for Computer-Supported Collaborative Learning

ERIC Educational Resources Information Center

Dillenbourg, P.; Tchounikine, P.

2007-01-01

In the field of computer-supported collaborative learning (CSCL), scripts are designed to support collaboration among distant learners or co-present learners whose interactions are (at least partially) mediated by a computer. The rationale of scripts is to structure collaborative learning processes in order to trigger group interactions that may…

Structure solution of network materials by solid-state NMR without knowledge of the crystallographic space group.

PubMed

Brouwer, Darren H

2013-01-01

An algorithm is presented for solving the structures of silicate network materials such as zeolites or layered silicates from solid-state (29)Si double-quantum NMR data for situations in which the crystallographic space group is not known. The algorithm is explained and illustrated in detail using a hypothetical two-dimensional network structure as a working example. The algorithm involves an atom-by-atom structure building process in which candidate partial structures are evaluated according to their agreement with Si-O-Si connectivity information, symmetry restraints, and fits to (29)Si double quantum NMR curves followed by minimization of a cost function that incorporates connectivity, symmetry, and quality of fit to the double quantum curves. The two-dimensional network material is successfully reconstructed from hypothetical NMR data that can be reasonably expected to be obtained for real samples. This advance in "NMR crystallography" is expected to be important for structure determination of partially ordered silicate materials for which diffraction provides very limited structural information. Copyright © 2013 Elsevier Inc. All rights reserved.

Relationship between structural and dynamic properties of Al-rich Al-Cu melts: Beyond the Stokes-Einstein relation

NASA Astrophysics Data System (ADS)

Jakse, N.; Pasturel, A.

2016-12-01

We perform ab initio molecular dynamics simulations to study structural and transport properties in liquid A l1 -xC ux alloys, with copper composition x ≤0.4 , in relation to the applicability of the Stokes-Einstein (SE) equation in these melts. To begin, we find that self-diffusion coefficients and viscosity are composition dependent, while their temperature dependence follows an Arrhenius-type behavior, except for x =0.4 at low temperature. Then, we find that the applicability of the SE equation is also composition dependent, and its breakdown in the liquid regime above the liquidus temperature can be related to different local ordering around each species. In this case, we emphasize the difficulty of extracting effective atomic radii from interatomic distances found in liquid phases, but we see a clear correlation between transport properties and local ordering described through the structural entropy approximated by the two-body contribution. We use these findings to reformulate the SE equation within the framework of Rosenfeld's scaling law in terms of partial structural entropies, and we demonstrate that the breakdown of the SE relation can be related to their temperature dependence. Finally, we also use this framework to derive a simple relation between the ratio of the self-diffusivities of the components and the ratio of their partial structural entropies.

Driving Forces of the Self-Assembly of Supramolecular Systems: Partially Ordered Mesophases

NASA Astrophysics Data System (ADS)

Shcherbina, M. A.; Chvalun, S. N.

2018-06-01

The main aspects are considered of the self-organization of a new class of liquid crystalline compounds, rigid sector-shaped and cone-shaped dendrons. Theoretical approaches to the self-assembly of different amphiphilic compounds (lipids, bolaamphiphiles, block copolymers, and polyelectrolytes) are described. Particular attention is given to the mesophase structures that emerge during the self-organization of mesophases characterized by intermediate degrees of ordering, e.g., plastic crystals, the rotation-crystalline phase in polymers, ordered and disordered two-dimensional columnar phases, and bicontinuous cubic phases of different symmetry.

78 FR 52561 - Public Land Order No. 7820; Partial Modification, Public Water Reserve No. 107; Utah

Federal Register 2010, 2011, 2012, 2013, 2014

2013-08-23

...-52455] Public Land Order No. 7820; Partial Modification, Public Water Reserve No. 107; Utah AGENCY: Bureau of Land Management, Interior. ACTION: Public Land Order. SUMMARY: This order partially modifies a withdrawal created by an Executive Order insofar as it affects 264.21 acres of public lands withdrawn from...

Understanding the transmission dynamics of respiratory syncytial virus using multiple time series and nested models.

PubMed

White, L J; Mandl, J N; Gomes, M G M; Bodley-Tickell, A T; Cane, P A; Perez-Brena, P; Aguilar, J C; Siqueira, M M; Portes, S A; Straliotto, S M; Waris, M; Nokes, D J; Medley, G F

2007-09-01

The nature and role of re-infection and partial immunity are likely to be important determinants of the transmission dynamics of human respiratory syncytial virus (hRSV). We propose a single model structure that captures four possible host responses to infection and subsequent reinfection: partial susceptibility, altered infection duration, reduced infectiousness and temporary immunity (which might be partial). The magnitude of these responses is determined by four homotopy parameters, and by setting some of these parameters to extreme values we generate a set of eight nested, deterministic transmission models. In order to investigate hRSV transmission dynamics, we applied these models to incidence data from eight international locations. Seasonality is included as cyclic variation in transmission. Parameters associated with the natural history of the infection were assumed to be independent of geographic location, while others, such as those associated with seasonality, were assumed location specific. Models incorporating either of the two extreme assumptions for immunity (none or solid and lifelong) were unable to reproduce the observed dynamics. Model fits with either waning or partial immunity to disease or both were visually comparable. The best fitting structure was a lifelong partial immunity to both disease and infection. Observed patterns were reproduced by stochastic simulations using the parameter values estimated from the deterministic models.

Anion ordering, magnetic structure and properties of the vacancy ordered perovskite Ba{sub 3}Fe{sub 3}O{sub 7}F

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

Clemens, Oliver, E-mail: oliver.clemens@nano.tu-darmstadt.de; Karlsruher Institut für Technologie, Institut für Nanotechnologie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen; University of Birmingham, School of Chemistry, Birmingham B152TT

2016-11-15

This article describes a detailed investigation of the crystallographic and magnetic structure of perovskite type Ba{sub 3}Fe{sub 3}O{sub 7}F by a combined analysis of X-ray and neutron powder diffraction data. Complete ordering of vacancies within the perovskite lattice could be confirmed. In addition, the structure of the anion sublattice was studied by means of the valence bond method, which suggested partial ordering of the fluoride ions on two of the six crystallographically different anion sites. Moreover, the compound was found to show G-type antiferromagnetic ordering of Fe moments, in agreement with magnetometric measurements as well as previously recorded {sup 57}Femore » Mössbauer spectroscopy data. - Graphical abstract: The vacancy and anion ordered structure of Ba{sub 3}Fe{sub 3}O{sub 7}F is described together with its magnetic properties. - Highlights: • Ba{sub 3}Fe{sub 3}O{sub 7}F possesses a unique vacancy order not found for other perovskite type compounds. • The valence bond method was used to locate oxide and fluoride ions. • Fluoride ions are distributed only on two of the six anion sites in Ba{sub 3}Fe{sub 3}O{sub 7}F. • The compound shows G-type antiferromagnetic ordering of magnetic moments. • The magnetic structure could be refined in one of the maximal magnetic subgroups of the nuclear structure.« less

Structure Formation of Ultrathin PEO Films at Solid Interfaces—Complex Pattern Formation by Dewetting and Crystallization

PubMed Central

Braun, Hans-Georg; Meyer, Evelyn

2013-01-01

The direct contact of ultrathin polymer films with a solid substrate may result in thin film rupture caused by dewetting. With crystallisable polymers such as polyethyleneoxide (PEO), molecular self-assembly into partial ordered lamella structures is studied as an additional source of pattern formation. Morphological features in ultrathin PEO films (thickness < 10 nm) result from an interplay between dewetting patterns and diffusion limited growth pattern of ordered lamella growing within the dewetting areas. Besides structure formation of hydrophilic PEO molecules, n-alkylterminated (hydrophobic) PEO oligomers are investigated with respect to self-organization in ultrathin films. Morphological features characteristic for pure PEO are not changed by the presence of the n-alkylgroups. PMID:23385233

Optimal Harvesting in an Age-Structured Predator-Prey Model

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

Fister, K. Renee; Lenhart, Suzanne

2006-06-15

We investigate optimal harvesting control in a predator-prey model in which the prey population is represented by a first-order partial differential equation with age-structure and the predator population is represented by an ordinary differential equation in time. The controls are the proportions of the populations to be harvested, and the objective functional represents the profit from harvesting. The existence and uniqueness of the optimal control pair are established.

C-semiring Frameworks for Minimum Spanning Tree Problems

NASA Astrophysics Data System (ADS)

Bistarelli, Stefano; Santini, Francesco

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

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.

Partial molar volumes and viscosities of aqueous hippuric acid solutions containing LiCl and MnCl2 · 4H2O at 303.15 K

NASA Astrophysics Data System (ADS)

Deosarkar, S. D.; Tawde, P. D.; Zinjade, A. B.; Shaikh, A. I.

2015-09-01

Density (ρ) and viscosity (η) of aqueous hippuric acid (HA) solutions containing LiCl and MnCl2 · 4H2O have been studied at 303.15 K in order to understand volumetric and viscometric behavior of these systems. Apparent molar volume (φv) of salts were calculated from density data and fitted to Massons relation and partial molar volumes (φ{v/0}) at infinite dilution were determined. Relative viscosity data has been used to determine viscosity A and B coefficients using Jones-Dole relation. Partial molar volume and viscosity coefficients have been discussed in terms of ion-solvent interactions and overall structural fittings in solution.

The spatial configuration of ordered polynucleotide chains. II. The poly(rA) helix.

PubMed Central

Olson, W K

1975-01-01

Approximate details of the spatial configuration of the ordered single-stranded poly(rA) molecule in dilute solution have been obtained in a combined theoretical analysis of base stacking and chain flexibility. Only those regularly repeating structures which fulfill the criterion of conformational flexibility (based upon all available experimental and theoretical evidence of preferred bond rotations) and which also exhibit the right-handed base stacking pattern observed in nmr investigations of poly(rA) are deemed suitable single-stranded helices. In addition, the helical geometry of the stacked structures is required to be consistent with the experimentally observed dimensions of both completely ordered and partially ordered poly(rA) chains. Only a single category of poly(rA) helices (very similar in all conformational details to the individual chains of the poly(rA) double-stranded X-ray structure) is thus obtained. Other conformationally feasible polynucleotide helices characterized simply by a parallel and overlapping base stacking arrangement are also discussed. PMID:1052529

Effect of film multi-scale structure on the water vapor permeability in hydroxypropyl starch (HPS)/Na-MMT nanocomposites.

PubMed

Liu, Siyuan; Cai, Panfu; Li, Xiaoxi; Chen, Ling; Li, Lin; Li, Bing

2016-12-10

To improve the water vapor resistance of starch-based films, Na-MMT (Na-montmorillonite) as nanofillers were fabricated into hydroxypropyl starch and the multi-scale structural changes (including intermolecular interaction, short-range conformation, long-range ordered structure and the aggregated structure of the film) were revealed. The elongation of the water vapor molecule pathway by tortuous path is generally recognized as the main reason for the improvement of water resistance. However this study observed the lowest water vapor permeability (WVP) was at the 3% Na-MMT/hydroxypropyl starch (HPS) ratio instead of 5% even nanofillers were partially exfoliated at both ratio. Except for the "tortuous path" caused by nanofillers, this observation proposed that the short-range conformation of HPS chains, long-range ordered structure and the aggregated structure likely influenced the water barrier property. The relationship between WVP and multi-scale structure of the film was investigated. The results suggested that a good balance of short-range conformationin the amorphous region, long-range ordered structure and the aggregated structure of the film was required for the improvement of water vapor barrier property. Copyright © 2016 Elsevier Ltd. All rights reserved.

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.

Structural and mechanical features of the order-disorder transition in experimental hard-sphere packings

NASA Astrophysics Data System (ADS)

Hanifpour, M.; Francois, N.; Robins, V.; Kingston, A.; Vaez Allaei, S. M.; Saadatfar, M.

2015-06-01

Here we present an experimental and numerical investigation on the grain-scale geometrical and mechanical properties of partially crystallized structures made of macroscopic frictional grains. Crystallization is inevitable in arrangements of monosized hard spheres with packing densities exceeding Bernal's limiting density ϕBernal≈0.64 . We study packings of monosized hard spheres whose density spans over a wide range (0.59 <ϕ <0.72 ) . These experiments harness x-ray computed tomography, three-dimensional image analysis, and numerical simulations to access precisely the geometry and the 3D structure of internal forces within the sphere packings. We show that clear geometrical transitions coincide with modifications of the mechanical backbone of the packing both at the grain and global scale. Notably, two transitions are identified at ϕBernal≈0.64 and ϕc≈0.68 . These results provide insights on how geometrical and mechanical features at the grain scale conspire to yield partially crystallized structures that are mechanically stable.

Linker histone partial phosphorylation: effects on secondary structure and chromatin condensation

PubMed Central

Lopez, Rita; Sarg, Bettina; Lindner, Herbert; Bartolomé, Salvador; Ponte, Inma; Suau, Pedro; Roque, Alicia

2015-01-01

Linker histones are involved in chromatin higher-order structure and gene regulation. We have successfully achieved partial phosphorylation of linker histones in chicken erythrocyte soluble chromatin with CDK2, as indicated by HPCE, MALDI-TOF and Tandem MS. We have studied the effects of linker histone partial phosphorylation on secondary structure and chromatin condensation. Infrared spectroscopy analysis showed a gradual increase of β-structure in the phosphorylated samples, concomitant to a decrease in α-helix/turns, with increasing linker histone phosphorylation. This conformational change could act as the first step in the phosphorylation-induced effects on chromatin condensation. A decrease of the sedimentation rate through sucrose gradients of the phosphorylated samples was observed, indicating a global relaxation of the 30-nm fiber following linker histone phosphorylation. Analysis of specific genes, combining nuclease digestion and qPCR, showed that phosphorylated samples were more accessible than unphosphorylated samples, suggesting local chromatin relaxation. Chromatin aggregation was induced by MgCl2 and analyzed by dynamic light scattering (DLS). Phosphorylated chromatin had lower percentages in volume of aggregated molecules and the aggregates had smaller hydrodynamic diameter than unphosphorylated chromatin, indicating that linker histone phosphorylation impaired chromatin aggregation. These findings provide new insights into the effects of linker histone phosphorylation in chromatin condensation. PMID:25870416

Explanation-based generalization of partially ordered plans

NASA Technical Reports Server (NTRS)

Kambhampati, Subbarao; Kedar, Smadar

1991-01-01

Most previous work in analytic generalization of plans dealt with totally ordered plans. These methods cannot be directly applied to generalizing partially ordered plans, since they do not capture all interactions among plan operators for all total orders of such plans. We introduce a new method for generalizing partially ordered plans. This method is based on providing explanation-based generalization (EBG) with explanations which systematically capture the interactions among plan operators for all the total orders of a partially-ordered plan. The explanations are based on the Modal Truth Criterion which states the necessary and sufficient conditions for ensuring the truth of a proposition at any point in a plan, for a class of partially ordered plans. The generalizations obtained by this method guarantee successful and interaction-free execution of any total order of the generalized plan. In addition, the systematic derivation of the generalization algorithms from the Modal Truth Criterion obviates the need for carrying out a separate formal proof of correctness of the EBG algorithms.

Biophysical Studies on BEX3, the p75NTR-Associated Cell Death Executor, Reveal a High-Order Oligomer with Partially Folded Regions.

PubMed

Cabral, Katia M S; Raymundo, Diana P; Silva, Viviane S; Sampaio, Laura A G; Johanson, Laizes; Hill, Luis Fernando; Almeida, Fabio C L; Cordeiro, Yraima; Almeida, Marcius S

2015-01-01

BEX3 (Brain Expressed X-linked protein 3) is a member of a mammal-specific placental protein family. Several studies have found the BEX proteins to be associated with neurodegeneration, the cell cycle and cancer. BEX3 has been predicted to be intrinsically disordered and also to represent an intracellular hub for cell signaling. The pro-apoptotic activity of BEX3 in association with a number of additional proteins has been widely supported; however, to the best of our knowledge, very limited data are available on the conformation of any of the members of the BEX family. In this study, we structurally characterized BEX3 using biophysical experimental data. Small angle X-ray scattering and atomic force microscopy revealed that BEX3 forms a specific higher-order oligomer that is consistent with a globular molecule. Solution nuclear magnetic resonance, partial proteinase K digestion, circular dichroism spectroscopy, and fluorescence techniques that were performed on the recombinant protein indicated that the structure of BEX3 is composed of approximately 31% α-helix and 20% β-strand, contains partially folded regions near the N- and C-termini, and a core which is proteolysis-resistant around residues 55-120. The self-oligomerization of BEX3 has been previously reported in cell culture and is consistent with our in vitro data.

Biophysical Studies on BEX3, the p75NTR-Associated Cell Death Executor, Reveal a High-Order Oligomer with Partially Folded Regions

PubMed Central

Sampaio, Laura A. G.; Johanson, Laizes; Hill, Luis Fernando; Almeida, Fabio C. L.; Cordeiro, Yraima; Almeida, Marcius S.

2015-01-01

BEX3 (Brain Expressed X–linked protein 3) is a member of a mammal-specific placental protein family. Several studies have found the BEX proteins to be associated with neurodegeneration, the cell cycle and cancer. BEX3 has been predicted to be intrinsically disordered and also to represent an intracellular hub for cell signaling. The pro-apoptotic activity of BEX3 in association with a number of additional proteins has been widely supported; however, to the best of our knowledge, very limited data are available on the conformation of any of the members of the BEX family. In this study, we structurally characterized BEX3 using biophysical experimental data. Small angle X-ray scattering and atomic force microscopy revealed that BEX3 forms a specific higher-order oligomer that is consistent with a globular molecule. Solution nuclear magnetic resonance, partial proteinase K digestion, circular dichroism spectroscopy, and fluorescence techniques that were performed on the recombinant protein indicated that the structure of BEX3 is composed of approximately 31% α-helix and 20% β-strand, contains partially folded regions near the N- and C-termini, and a core which is proteolysis-resistant around residues 55–120. The self-oligomerization of BEX3 has been previously reported in cell culture and is consistent with our in vitro data. PMID:26383250

Mathematical structure of unit systems

NASA Astrophysics Data System (ADS)

Kitano, Masao

2013-05-01

We investigate the mathematical structure of unit systems and the relations between them. Looking over the entire set of unit systems, we can find a mathematical structure that is called preorder (or quasi-order). For some pair of unit systems, there exists a relation of preorder such that one unit system is transferable to the other unit system. The transfer (or conversion) is possible only when all of the quantities distinguishable in the latter system are always distinguishable in the former system. By utilizing this structure, we can systematically compare the representations in different unit systems. Especially, the equivalence class of unit systems (EUS) plays an important role because the representations of physical quantities and equations are of the same form in unit systems belonging to an EUS. The dimension of quantities is uniquely defined in each EUS. The EUS's form a partially ordered set. Using these mathematical structures, unit systems and EUS's are systematically classified and organized as a hierarchical tree.

Local order and crystallization of dense polydisperse hard spheres

NASA Astrophysics Data System (ADS)

Coslovich, Daniele; Ozawa, Misaki; Berthier, Ludovic

2018-04-01

Computer simulations give precious insight into the microscopic behavior of supercooled liquids and glasses, but their typical time scales are orders of magnitude shorter than the experimentally relevant ones. We recently closed this gap for a class of models of size polydisperse fluids, which we successfully equilibrate beyond laboratory time scales by means of the swap Monte Carlo algorithm. In this contribution, we study the interplay between compositional and geometric local orders in a model of polydisperse hard spheres equilibrated with this algorithm. Local compositional order has a weak state dependence, while local geometric order associated to icosahedral arrangements grows more markedly but only at very high density. We quantify the correlation lengths and the degree of sphericity associated to icosahedral structures and compare these results to those for the Wahnström Lennard-Jones mixture. Finally, we analyze the structure of very dense samples that partially crystallized following a pattern incompatible with conventional fractionation scenarios. The crystal structure has the symmetry of aluminum diboride and involves a subset of small and large particles with size ratio approximately equal to 0.5.

Influence of the domain structure of nano-oxide layers on the transport properties of specular spin valves

NASA Astrophysics Data System (ADS)

Ventura, J.; Sousa, J. B.; Veloso, A.; Freitas, P. P.

2007-05-01

Specular spin valves show enhanced giant magnetoresistive ratio when compared to other simpler, spin valve structures as a result of specular reflection in nano-oxide layers (NOLs) formed by the partial oxidation of the CoFe pinned and free layers. The oxides forming the NOL were recently shown to order antiferromagnetically below T ˜175K. Here we study the training effect in MnIr /CoFe/NOL/CoFe/Cu/CoFe/NOL specular spin valves at low temperatures (15K). We observed that the training effect is related to the nano-oxide layer antiferromagnet ordering and to the evolution of the corresponding domain structure with the number of cycles performed. This allowed us to study the influence of the NOL domain structure on the magnetotransport of specular spin valves.

Tunable cavity resonator including a plurality of MEMS beams

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

Peroulis, Dimitrios; Fruehling, Adam; Small, Joshua Azariah

A tunable cavity resonator includes a substrate, a cap structure, and a tuning assembly. The cap structure extends from the substrate, and at least one of the substrate and the cap structure defines a resonator cavity. The tuning assembly is positioned at least partially within the resonator cavity. The tuning assembly includes a plurality of fixed-fixed MEMS beams configured for controllable movement relative to the substrate between an activated position and a deactivated position in order to tune a resonant frequency of the tunable cavity resonator.

Ship Structure Committee Publications: A Special Bibliography.

DTIC Science & Technology

1983-01-01

structural surfaces, even more so when the surfaces were machined after straining. damage; heavy weather damage to the forefoot and forward weather deck...One of the striking ORDER FROM: NTIS inadequacies of the impact test was the failure to show a difference between AD-72963 steels A and C, a...weldment in the range of 40 deg to 0 deg F. The effects of various types of defects, including arc strikes , Contract NObs-50238 porosity, and partial

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

Falcón, R. M.; Núñez, J.

Based on the traditional concept of isotopism, extended isotopisms were introduced by the authors in 2006 in order to provide a fundamental basis to the isotheory of Santilli. Since that first attempt, distinct studies on extended isotopisms have focused on the construction of partial Latin squares having a Santilli autotopism in their autotopism group. In order to deal with new structures, we introduce in this paper the concept of extended pseudoisotopism. This is based on the use of onto linear transformations that are not necessarily injective. Some examples are exposed throughout the paper.

Partial breaking of the Coulombic ordering of ionic liquids confined in carbon nanopores

PubMed Central

Futamura, Ryusuke; Iiyama, Taku; Takasaki, Yuma; Gogotsi, Yury; Biggs, Mark J.; Salanne, Mathieu; Ségalini, Julie; Simon, Patrice; Kaneko, Katsumi

2017-01-01

Ionic liquids are composed of equal quantities of positive and negative ions. In the bulk, electrical neutrality occurs in these liquids due to Coulombic ordering, in which ion shells of alternating charge form around a central ion. Their structure under confinement is far less well understood. This hinders the widespread application of ionic liquids in technological applications. Here we use scattering experiments to resolve the structure of the widely used ionic liquid (EMI-TFSI) when it is confined inside nanoporous carbons. We show that Coulombic ordering reduces when the pores can only accommodate a single layer of ions. Instead, equally-charged ion pairs are formed due to the induction of an electric potential of opposite sign in the carbon pore walls. This non-Coulombic ordering is further enhanced in the presence of an applied external electric potential. This finding opens the door for the design of better materials for electrochemical applications. PMID:28920938

Structural studies of viperin, an antiviral radical SAM enzyme.

PubMed

Fenwick, Michael K; Li, Yue; Cresswell, Peter; Modis, Yorgo; Ealick, Steven E

2017-06-27

Viperin is an IFN-inducible radical S -adenosylmethionine (SAM) enzyme that inhibits viral replication. We determined crystal structures of an anaerobically prepared fragment of mouse viperin (residues 45-362) complexed with S -adenosylhomocysteine (SAH) or 5'-deoxyadenosine (5'-dAdo) and l-methionine (l-Met). Viperin contains a partial (βα) 6 -barrel fold with a disordered N-terminal extension (residues 45-74) and a partially ordered C-terminal extension (residues 285-362) that bridges the partial barrel to form an overall closed barrel structure. Cys84, Cys88, and Cys91 located after the first β-strand bind a [4Fe-4S] cluster. The active site architecture of viperin with bound SAH (a SAM analog) or 5'-dAdo and l-Met (SAM cleavage products) is consistent with the canonical mechanism of 5'-deoxyadenosyl radical generation. The viperin structure, together with sequence alignments, suggests that vertebrate viperins are highly conserved and that fungi contain a viperin-like ortholog. Many bacteria and archaebacteria also express viperin-like enzymes with conserved active site residues. Structural alignments show that viperin is similar to several other radical SAM enzymes, including the molybdenum cofactor biosynthetic enzyme MoaA and the RNA methyltransferase RlmN, which methylates specific nucleotides in rRNA and tRNA. The viperin putative active site contains several conserved positively charged residues, and a portion of the active site shows structural similarity to the GTP-binding site of MoaA, suggesting that the viperin substrate may be a nucleoside triphosphate of some type.

Photonic polymer-blend structures and method for making

DOEpatents

Barnes, Michael D.

2004-06-29

The present invention comprises the formation of photonic polymer-blend structures having tunable optical and mechanical properties. The photonic polymer-blend structures comprise monomer units of spherical microparticles of a polymer-blend material wherein the spherical microparticles have surfaces partially merged with one another in a robust inter-particle bond having a tunable inter-particle separation or bond length sequentially attached in a desired and programmable architecture. The photonic polymer-blend structures of the present invention can be linked by several hundred individual particles sequentially linked to form complex three-dimensional structures or highly ordered two-dimensional arrays of 3D columns with 2D spacing.

Spanwise vorticity and wall normal velocity structure in the inertial region of turbulent boundary layers

NASA Astrophysics Data System (ADS)

Cuevas Bautista, Juan Carlos; Morrill-Winter, Caleb; White, Christopher; Chini, Gregory; Klewicki, Joseph

2017-11-01

The Reynolds shear stress gradient is a leading order mechanism on the inertial domain of turbulent wall-flows. This quantity can be described relative to the sum of two velocity-vorticity correlations, vωz and wωy . Recent studies suggest that the first of these correlates with the step-like structure of the instantaneous streamwise velocity profile on the inertial layer. This structure is comprised of large zones of uniform momentum segregated by slender regions of concentrated vorticity. In this talk we study the contributions of the v and ωz motions to the vorticity transport (vωz) mechanism through the use of experimental data at large friction Reynolds numbers, δ+. The primary contributions to v and ωz were estimated by identifying the peak wavelengths of their streamwise spectra. The magnitudes of these peaks are of the same order, and are shown to exhibit a weak δ+ dependence. The peak wavelengths of v, however, exhibit a strong wall-distance (y) dependence, while the peak wavelengths of ωz show only a weak y dependence, and remain almost O (√{δ+}) in size throughout the inertial domain. This research was partially supported by the National Science Foundation and partially supported by the Australian Research Council.

Exploring Partial Order of European Countries

ERIC Educational Resources Information Center

Annoni, Paola; Bruggemann, Rainer

2009-01-01

Partial Order Theory has been recently more and more employed in applied science to overcome the intrinsic disadvantage hidden in aggregation, if a multiple attribute system is available. Despite its numerous positive features, there are many practical cases where the interpretation of the partial order can be rather troublesome. In these cases…

Lanthanum-rich fluorbritholite-(Ce) from young alkaline volcanic rock of Eifel (Germany) and its crystal structure. Cation ordering in britholites

NASA Astrophysics Data System (ADS)

Zubkova, N. V.; Chukanov, N. V.; Pekov, I. V.; Schäfer, C.; Yapaskurt, V. O.; Pushcharovsky, D. Yu.

2015-09-01

Structure (R=0.0213) of lanthanum-rich fluorbritholite (Ce) [(Ce2.47La2.31Nd0.22Pr0.13Y0.07)5.20Ca4.20Th0.27Mn0.19Sr0.09]9.95(Si5.37P0.63)6O24.16F1.95 from sanidinite in Laacher See, Eifel, Germany was studied on a monocrystal. The structure [space group P63/m, a = 9.58949 (13), c = 7.0289 (11) Å, V = 559.770 (14)Å3] is identical to structures of members of apatite supergroup. Relationships of major cations in polyhedra M(1)O9 = (Ca0.6 REE 0.4), and in polyhedral M(2)O6F = ( REE 0.7Ca0.3). Substantial structural order M(1) and M(2) is defined, simplified structural formula: (Ca, LREE)2( LREE,Ca)3(SiO4)3F. Analysis of data on crystal chemistry of britholite was carried out. It was demonstrated that distribution of cations on M(1)and M(2)-positions is always characteristic of partial structural order. Clear tendency of LREE concentration in M(2) position was noted.

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.

Isotonic designs for phase I trials in partially ordered groups.

PubMed

Conaway, Mark

2017-10-01

Dose-finding trials can be conducted such that patients are first stratified into multiple risk groups before doses are allocated. The risk groups are often completely ordered in that, for a fixed dose, the probability of toxicity is monotonically increasing across groups. In some trials, the groups are only partially ordered. For example, one of several groups in a trial may be known to have the least risk of toxicity for a given dose, but the ordering of the risk among the remaining groups may not be known. The aim of the article is to introduce a method for designing dose-finding trials of cytotoxic agents in completely or partially ordered groups of patients. This article presents a method for dose-finding that combines previously proposed mathematical models, augmented with results using order restricted inference. The resulting method is computationally convenient and allows for dose-finding in trials with completely or partially ordered groups. Extensive simulations are done to evaluate the performance of the method, using randomly generated dose-toxicity curves where, within each group, the risk of toxicity is an increasing function of dose. Our simulations show that the hybrid method, in which order-restricted estimation is applied to parameters of a parsimonious mathematical model, gives results that are similar to previously proposed methods for completely ordered groups. Our method generalizes to a wide range of partial orders among the groups. The problem of dose-finding in partially ordered groups has not been extensively studied in the statistical literature. The proposed method is computationally feasible, and provides a potential solution to the design of dose-finding studies in completely or partially ordered groups.

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

Label-free imaging of the native, living cellular nanoarchitecture using partial-wave spectroscopic microscopy

PubMed Central

Almassalha, Luay M.; Bauer, Greta M.; Chandler, John E.; Gladstein, Scott; Cherkezyan, Lusik; Stypula-Cyrus, Yolanda; Weinberg, Samuel; Zhang, Di; Thusgaard Ruhoff, Peder; Roy, Hemant K.; Subramanian, Hariharan; Chandel, Navdeep S.; Szleifer, Igal; Backman, Vadim

2016-01-01

The organization of chromatin is a regulator of molecular processes including transcription, replication, and DNA repair. The structures within chromatin that regulate these processes span from the nucleosomal (10-nm) to the chromosomal (>200-nm) levels, with little known about the dynamics of chromatin structure between these scales due to a lack of quantitative imaging technique in live cells. Previous work using partial-wave spectroscopic (PWS) microscopy, a quantitative imaging technique with sensitivity to macromolecular organization between 20 and 200 nm, has shown that transformation of chromatin at these length scales is a fundamental event during carcinogenesis. As the dynamics of chromatin likely play a critical regulatory role in cellular function, it is critical to develop live-cell imaging techniques that can probe the real-time temporal behavior of the chromatin nanoarchitecture. Therefore, we developed a live-cell PWS technique that allows high-throughput, label-free study of the causal relationship between nanoscale organization and molecular function in real time. In this work, we use live-cell PWS to study the change in chromatin structure due to DNA damage and expand on the link between metabolic function and the structure of higher-order chromatin. In particular, we studied the temporal changes to chromatin during UV light exposure, show that live-cell DNA-binding dyes induce damage to chromatin within seconds, and demonstrate a direct link between higher-order chromatin structure and mitochondrial membrane potential. Because biological function is tightly paired with structure, live-cell PWS is a powerful tool to study the nanoscale structure–function relationship in live cells. PMID:27702891

Peat in modern swamps mimics coal origins 300 M years ago

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

Given, P.H.; Ryan, N.J.; Rhoads, C.A.

1985-07-01

Peat swamps can provide excellent models of ancient coal-forming processes. Peats of differing salinity and vegetational cover exhibit different trends of chemistry with depth, which have been studied in order to clarify ideas of coal origins. Thus changes with depth of phenolic structures determined by pyrolysis/gas chromatography/mass spectrometry reflect changes in plant source and partial microbial degradation of lignin, which will be reflected in the structure of coals that may form later. 12 refs., 3 figs.

First-principles theory of cation and intercalation ordering in Li xCoO 2

NASA Astrophysics Data System (ADS)

Wolverton, C.; Zunger, Alex

Several types of cation- and vacancy-ordering are of interest in the Li xCoO 2 battery cathode material since they can have a profound effect on the battery voltage. We present a first-principles theoretical approach which can be used to calculate both cation- and vacancy-ordering patterns at both zero and finite temperatures. This theory also provides quantum-mechanical predictions (i.e., without the use of any experimental input) of battery voltages of both ordered and disordered Li xCoO 2/Li cells from the energetics of the Li intercalation reactions. Our calculations allow us to search the entire configurational space to predict the lowest-energy ground-state structures, search for large voltage cathodes, explore metastable low-energy states, and extend our calculations to finite temperatures, thereby searching for order-disorder transitions and states of partial disorder. We present the first prediction of the stable spinel structure LiCo 2O 4 for the 50% delithiated Li 0.5CoO 2.

Preparing highly ordered glasses of discotic liquid crystalline systems by vapor deposition

NASA Astrophysics Data System (ADS)

Gujral, Ankit; Gomez, Jaritza; Bishop, Camille E.; Toney, Michael F.; Ediger, M. D.

Anisotropic molecular packing, particularly in highly ordered liquid-crystalline arrangements, has the potential for optimizing performance in organic electronic and optoelectronic applications. Here we show that physical vapor deposition can be used to prepare highly organized out-of-equilibrium (glassy) solids of discotic liquid-crystalline (LC) systems. Using grazing incidence x-ray scattering, we compare 3 systems: a rectangular columnar LC, a hexagonal columnar LC and a non-liquid crystal former. The packing motifs accessible by vapor deposition are highly organized and vary from face-on to edge-on columnar arrangements depending upon substrate temperature. A subset of these structures cannot be accessed under equilibrium conditions. The structures formed at a given substrate temperature can be understood as the result of the system partially equilibrating toward the structure of the free surface of the equilibrium liquid crystal. Consistent with this view, the structures formed are independent of the substrate material.

Epitaxial Ce and the magnetism of single-crystal Ce/Nd superlattices

NASA Astrophysics Data System (ADS)

Clegg, P. S.; Goff, J. P.; McIntyre, G. J.; Ward, R. C.; Wells, M. R.

2003-05-01

The chemical structure of epitaxial γ cerium and the chemical and magnetic structures of cerium/neodymium superlattices have been studied using x-ray and neutron diffraction techniques. The samples were grown using molecular-beam epitaxy, optimized to yield the desired Ce allotropes. The x-ray measurements show that, in the superlattices, both constituents adopt the dhcp structure and that the stacking sequence remains intact down to T˜2 K; these are the first measurements of magnetic ordering in single-crystal dhcp Ce. The magnetic structure of the superlattices with thicker Nd layers exhibit incommensurate order and ferromagnetism on separate sublattices in a similar manner to Nd under applied pressure. The sample with thickest Ce layers has a magnetic structure similar to bulk β Ce, which has commensurate transverse modulation with a propagation wave vector [1/2 0 0] and moments along the hexagonal a direction. These two types of magnetic order appear to be mutually exclusive. γ Ce is the high-temperature fcc phase of Ce, our single-phase epitaxial sample is observed to go through a new, but partial, structural transition not previously seen in the bulk material.

An analysis of commitment strategies in planning: The details

NASA Technical Reports Server (NTRS)

Minton, Steven; Bresina, John; Drummond, Mark; Philips, Andrew B.

1991-01-01

We compare the utility of different commitment strategies in planning. Under a 'least commitment strategy', plans are represented as partial orders and operators are ordered only when interactions are detected. We investigate claims of the inherent advantages of planning with partial orders, as compared to planning with total orders. By focusing our analysis on the issue of operator ordering commitment, we are able to carry out a rigorous comparative analysis of two planners. We show that partial-order planning can be more efficient than total-order planning, but we also show that this is not necessarily so.

Irreversible transformation of ferromagnetic ordered stripe domains in single-shot infrared-pump/resonant-x-ray-scattering-probe experiments

NASA Astrophysics Data System (ADS)

Bergeard, Nicolas; Schaffert, Stefan; López-Flores, Víctor; Jaouen, Nicolas; Geilhufe, Jan; Günther, Christian M.; Schneider, Michael; Graves, Catherine; Wang, Tianhan; Wu, Benny; Scherz, Andreas; Baumier, Cédric; Delaunay, Renaud; Fortuna, Franck; Tortarolo, Marina; Tudu, Bharati; Krupin, Oleg; Minitti, Michael P.; Robinson, Joe; Schlotter, William F.; Turner, Joshua J.; Lüning, Jan; Eisebitt, Stefan; Boeglin, Christine

2015-02-01

The evolution of a magnetic domain structure upon excitation by an intense, femtosecond infrared (IR) laser pulse has been investigated using single-shot based time-resolved resonant x-ray scattering at the x-ray free electron laser LCLS. A well-ordered stripe domain pattern as present in a thin CoPd alloy film has been used as a prototype magnetic domain structure for this study. The fluence of the IR laser pump pulse was sufficient to lead to an almost complete quenching of the magnetization within the ultrafast demagnetization process taking place within the first few hundreds of femtoseconds following the IR laser pump pulse excitation. On longer time scales this excitation gave rise to subsequent irreversible transformations of the magnetic domain structure. Under our specific experimental conditions, it took about 2 ns before the magnetization started to recover. After about 5 ns the previously ordered stripe domain structure had evolved into a disordered labyrinth domain structure. Surprisingly, we observe after about 7 ns the occurrence of a partially ordered stripe domain structure reoriented into a novel direction. It is this domain structure in which the sample's magnetization stabilizes as revealed by scattering patterns recorded long after the initial pump-probe cycle. Using micromagnetic simulations we can explain this observation based on changes of the magnetic anisotropy going along with heat dissipation in the film.

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

Solomon, Jonathan M.; Shamblin, Jacob; Lang, Maik

Fluorite-structured oxides find widespread use for applications spanning nuclear energy and waste containment, energy conversion, and sensing. In such applications the host tetravalent cation is often partially substituted by trivalent cations, with an associated formation of charge-compensating oxygen vacancies. The stability and properties of such materials are known to be influenced strongly by chemical ordering of the cations and vacancies, and the nature of such ordering and associated energetics are thus of considerable interest. Here we employ density-functional theory (DFT) calculations to study the structure and energetics of cation and oxygen-vacancy ordering in Ho 2Zr 2O 7. In a recentmore » neutron total scattering study, solid solutions in this system were reported to feature local chemical ordering based on the fluorite-derivative weberite structure. The calculations show a preferred chemical ordering qualitatively consistent with these findings, and yield values for the ordering energy of 9.5 kJ/mol-cation. Similar DFT calculations are applied to additional RE 2Th 2O 7'' fluorite compounds, spanning a range of values for the ratio of the tetravalent and trivalent (RE) cation radii. Finally, the results demonstrate that weberite-type order becomes destabilized with increasing values of this size ratio, consistent with an increasing energetic preference for the tetravalent cations to have higher oxygen coordination.« less

Observation model and parameter partials for the JPL VLBI parameter estimation software MODEST/1991

NASA Technical Reports Server (NTRS)

Sovers, O. J.

1991-01-01

A revision is presented of MASTERFIT-1987, which it supersedes. Changes during 1988 to 1991 included introduction of the octupole component of solid Earth tides, the NUVEL tectonic motion model, partial derivatives for the precession constant and source position rates, the option to correct for source structure, a refined model for antenna offsets, modeling the unique antenna at Richmond, FL, improved nutation series due to Zhu, Groten, and Reigber, and reintroduction of the old (Woolard) nutation series for simulation purposes. Text describing the relativistic transformations and gravitational contributions to the delay model was also revised in order to reflect the computer code more faithfully.

Ab-initio molecular dynamics simulations of liquid Hg-Pb alloys

NASA Astrophysics Data System (ADS)

Sharma, Nalini; Thakur, Anil; Ahluwalia, P. K.

2014-04-01

Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-Pb alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Three liquid Hg-Pb mixtures (Hg30Pb70, Hg50Pb50 and Hg90Pb10) at 600K are considered. The radial distribution function g(r) and structure factor S(q) of considered alloys are compared with respective experimental results for liquid Hg (l-Hg) and lead (l-Pb). The radial distribution function g(r) shows the presence of short range order in the systems considered. Smooth curves of Bhatia-Thornton partial structure factors factor shows the presence of liquid state in the considered three alloys. Among the all considered alloys, Hg50Pb50 alloy shows presence of more chemical ordering and presence of hetero-coordination.

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

Some aspects of the thermodynamic behaviour of the lead-doped Bi-2223 system

NASA Astrophysics Data System (ADS)

Tetenbaum, M.; Maroni, V. A.

1996-02-01

A thermodynamic assessment of lead-doped Bi-2223 with emphasis on compositions and oxygen partial pressures within the homogeneity region prior to solid-state decomposition is presented. Equations for the variation of oxygen partial pressure with composition and temperature have been derived from our EMF measurements. Long-term metastability was indicated during cycling over a temperature range of ∼ 700-815°C of a lead-doped Bi-2223 sample having an oxygen-deficient stoichiometry of 9.64 prior to solid-state decomposition corresponding to the diphasic CuOCu 2O system. A trend of increasing negative values of the partial molar enthalpy Δ overlineH( O 2) and entropy Δ overlineS( O2 with increasing oxygen deficiency of the condensed phase indicated an increase in ordering of the cuprate structure prior to solid-state decomposition.

Control of amplitude chimeras by time delay in oscillator networks

NASA Astrophysics Data System (ADS)

Gjurchinovski, Aleksandar; Schöll, Eckehard; Zakharova, Anna

2017-04-01

We investigate the influence of time-delayed coupling in a ring network of nonlocally coupled Stuart-Landau oscillators upon chimera states, i.e., space-time patterns with coexisting partially coherent and partially incoherent domains. We focus on amplitude chimeras, which exhibit incoherent behavior with respect to the amplitude rather than the phase and are transient patterns, and we show that their lifetime can be significantly enhanced by coupling delay. To characterize their transition to phase-lag synchronization (coherent traveling waves) and other coherent structures, we generalize the Kuramoto order parameter. Contrasting the results for instantaneous coupling with those for constant coupling delay, for time-varying delay, and for distributed-delay coupling, we demonstrate that the lifetime of amplitude chimera states and related partially incoherent states can be controlled, i.e., deliberately reduced or increased, depending upon the type of coupling delay.

Low-cost solar array structure development

NASA Astrophysics Data System (ADS)

Wilson, A. H.

1981-06-01

Early studies of flat-plate arrays have projected costs on the order of $50/square meter for installed array support structures. This report describes an optimized low-cost frame-truss structure that is estimated to cost below $25/square meter, including all markups, shipping an installation. The structure utilizes a planar frame made of members formed from light-gauge galvanized steel sheet and is supposed in the field by treated-wood trusses that are partially buried in trenches. The buried trusses use the overburden soil to carry uplift wind loads and thus to obviate reinforced-concrete foundations. Details of the concept, including design rationale, fabrication and assembly experience, structural testing and fabrication drawings are included.

Low-cost solar array structure development

NASA Technical Reports Server (NTRS)

Wilson, A. H.

1981-01-01

Early studies of flat-plate arrays have projected costs on the order of $50/square meter for installed array support structures. This report describes an optimized low-cost frame-truss structure that is estimated to cost below $25/square meter, including all markups, shipping an installation. The structure utilizes a planar frame made of members formed from light-gauge galvanized steel sheet and is supposed in the field by treated-wood trusses that are partially buried in trenches. The buried trusses use the overburden soil to carry uplift wind loads and thus to obviate reinforced-concrete foundations. Details of the concept, including design rationale, fabrication and assembly experience, structural testing and fabrication drawings are included.

Assessing and grouping chemicals applying partial ordering Alkyl anilines as an illustrative example.

PubMed

Carlsen, Lars; Bruggemann, Rainer

2018-06-03

In chemistry there is a long tradition in classification. Usually methods are adopted from the wide field of cluster analysis. Here, based on the example of 21 alkyl anilines we show that also concepts taken out from the mathematical discipline of partially ordered sets may also be applied. The chemical compounds are described by a multi-indicator system. For the present study four indicators, mainly taken from the field of environmental chemistry were applied and a Hasse diagram was constructed. A Hasse diagram is an acyclic, transitively reduced, triangle free graph that may have several components. The crucial question is, whether or not the Hasse diagram can be interpreted from a structural chemical point of view. This is indeed the case, but it must be clearly stated that a guarantee for meaningful results in general cannot be given. For that further theoretical work is needed. Two cluster analysis methods are applied (K-means and a hierarchical cluster method). In both cases the partitioning of the set of 21 compounds by the component structure of the Hasse diagram appears to be better interpretable. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

76 FR 23334 - Public Land Order No. 7763; Partial Revocation of Public Land Order No. 3708; Alaska

Federal Register 2010, 2011, 2012, 2013, 2014

2011-04-26

...] Public Land Order No. 7763; Partial Revocation of Public Land Order No. 3708; Alaska AGENCY: Bureau of Land Management, Interior. ACTION: Public Land Order. SUMMARY: This order revokes a Public Land Order... all forms of appropriation under the public land laws, including the mining laws, for the protection...

Spatial complexity of solutions of higher order partial differential equations

NASA Astrophysics Data System (ADS)

Kukavica, Igor

2004-03-01

We address spatial oscillation properties of solutions of higher order parabolic partial differential equations. In the case of the Kuramoto-Sivashinsky equation ut + uxxxx + uxx + u ux = 0, we prove that for solutions u on the global attractor, the quantity card {x epsi [0, L]:u(x, t) = lgr}, where L > 0 is the spatial period, can be bounded by a polynomial function of L for all \\lambda\\in{\\Bbb R} . A similar property is proven for a general higher order partial differential equation u_t+(-1)^{s}\\partial_x^{2s}u+ \\sum_{k=0}^{2s-1}v_k(x,t)\\partial_x^k u =0 .

Preliminary results of sulfide melt/silicate wetting experiments in a partially melted ordinary chondrite

NASA Technical Reports Server (NTRS)

Jurewicz, Stephen R.; Jones, John H.

1994-01-01

Recently, mechanisms for core formation in planetary bodies have received considerable attention. Most current theories emphasize the need for large degrees of silicate partial melting to facilitate the coalescence and sinking of sulfide-metal liquid blebs through a low strength semi-crystalline silicate mush. This scenario is based upon observations that sulfide-metal liquid tends to form circular blebs in partially molten meteorites during laboratory experiments. However, recent experimental work by Herpfer and Larimer indicates that some sulfide-Fe liquids have wetting angles at and slightly below 60 deg in an olivine aggregate, implying an interconnected melt structure at any melt fraction. Such melt interconnectivity provides a means for gravitational compaction and extraction of the majority of a sulfide liquid phase in small planetary bodies without invoking large degrees of silicate partial melting. Because of the important ramifications of these results, we conducted a series of experiments using H-chondrite starting material in order to evaluate sulfide-liquid/silicate wetting behavior in a more complex natural system.

Know thyself: behavioral evidence for a structural representation of the human body.

PubMed

Rusconi, Elena; Gonzaga, Mirandola; Adriani, Michela; Braun, Christoph; Haggard, Patrick

2009-01-01

Representing one's own body is often viewed as a basic form of self-awareness. However, little is known about structural representations of the body in the brain. We developed an inter-manual version of the classical "in-between" finger gnosis task: participants judged whether the number of untouched fingers between two touched fingers was the same on both hands, or different. We thereby dissociated structural knowledge about fingers, specifying their order and relative position within a hand, from tactile sensory codes. Judgments following stimulation on homologous fingers were consistently more accurate than trials with no or partial homology. Further experiments showed that structural representations are more enduring than purely sensory codes, are used even when number of fingers is irrelevant to the task, and moreover involve an allocentric representation of finger order, independent of hand posture. Our results suggest the existence of an allocentric representation of body structure at higher stages of the somatosensory processing pathway, in addition to primary sensory representation.

Know Thyself: Behavioral Evidence for a Structural Representation of the Human Body

PubMed Central

Rusconi, Elena; Gonzaga, Mirandola; Adriani, Michela; Braun, Christoph; Haggard, Patrick

2009-01-01

Background Representing one's own body is often viewed as a basic form of self-awareness. However, little is known about structural representations of the body in the brain. Methods and Findings We developed an inter-manual version of the classical “in-between” finger gnosis task: participants judged whether the number of untouched fingers between two touched fingers was the same on both hands, or different. We thereby dissociated structural knowledge about fingers, specifying their order and relative position within a hand, from tactile sensory codes. Judgments following stimulation on homologous fingers were consistently more accurate than trials with no or partial homology. Further experiments showed that structural representations are more enduring than purely sensory codes, are used even when number of fingers is irrelevant to the task, and moreover involve an allocentric representation of finger order, independent of hand posture. Conclusions Our results suggest the existence of an allocentric representation of body structure at higher stages of the somatosensory processing pathway, in addition to primary sensory representation. PMID:19412538

Structural behavior of supercritical fluids under confinement

NASA Astrophysics Data System (ADS)

Ghosh, Kanka; Krishnamurthy, C. V.

2018-01-01

The existence of the Frenkel line in the supercritical regime of a Lennard-Jones (LJ) fluid shown through molecular dynamics (MD) simulations initially and later corroborated by experiments on argon opens up possibilities of understanding the structure and dynamics of supercritical fluids in general and of the Frenkel line in particular. The location of the Frenkel line, which demarcates two distinct physical states, liquidlike and gaslike within the supercritical regime, has been established through MD simulations of the velocity autocorrelation (VACF) and radial distribution function (RDF). We, in this article, explore the changes in the structural features of supercritical LJ fluid under partial confinement using atomistic walls. The study is carried out across the Frenkel line through a series of MD simulations considering a set of thermodynamics states in the supercritical regime (P =5000 bar, 240 K ≤T ≤1500 K ) of argon well above the critical point. Confinement is partial, with atomistic walls located normal to z and extending to "infinity" along the x and y directions. In the "liquidlike" regime of the supercritical phase, particles are found to be distributed in distinct layers along the z axis with layer spacing less than one atomic diameter and the lateral RDF showing amorphous-like structure for specific spacings (packing frustration) and non-amorphous-like structure for other spacings. Increasing the rigidity of the atomistic walls is found to lead to stronger layering and increased structural order. For confinement with reflective walls, layers are found to form with one atomic diameter spacing and the lateral RDF showing close-packed structure for the smaller confinements. Translational order parameter and excess entropy assessment confirms the ordering taking place for atomistic wall and reflective wall confinements. In the "gaslike" regime of the supercritical phase, particle distribution along the spacing and the lateral RDF exhibit features not significantly different from that due to normal gas regime. The heterogeneity across the Frenkel line, found to be present both in bulk and confined systems, might cause the breakdown of the universal scaling between structure and dynamics of fluids necessitating the determination of a unique relationship between them.

Structural behavior of supercritical fluids under confinement.

PubMed

Ghosh, Kanka; Krishnamurthy, C V

2018-01-01

The existence of the Frenkel line in the supercritical regime of a Lennard-Jones (LJ) fluid shown through molecular dynamics (MD) simulations initially and later corroborated by experiments on argon opens up possibilities of understanding the structure and dynamics of supercritical fluids in general and of the Frenkel line in particular. The location of the Frenkel line, which demarcates two distinct physical states, liquidlike and gaslike within the supercritical regime, has been established through MD simulations of the velocity autocorrelation (VACF) and radial distribution function (RDF). We, in this article, explore the changes in the structural features of supercritical LJ fluid under partial confinement using atomistic walls. The study is carried out across the Frenkel line through a series of MD simulations considering a set of thermodynamics states in the supercritical regime (P=5000 bar, 240K≤T≤1500K) of argon well above the critical point. Confinement is partial, with atomistic walls located normal to z and extending to "infinity" along the x and y directions. In the "liquidlike" regime of the supercritical phase, particles are found to be distributed in distinct layers along the z axis with layer spacing less than one atomic diameter and the lateral RDF showing amorphous-like structure for specific spacings (packing frustration) and non-amorphous-like structure for other spacings. Increasing the rigidity of the atomistic walls is found to lead to stronger layering and increased structural order. For confinement with reflective walls, layers are found to form with one atomic diameter spacing and the lateral RDF showing close-packed structure for the smaller confinements. Translational order parameter and excess entropy assessment confirms the ordering taking place for atomistic wall and reflective wall confinements. In the "gaslike" regime of the supercritical phase, particle distribution along the spacing and the lateral RDF exhibit features not significantly different from that due to normal gas regime. The heterogeneity across the Frenkel line, found to be present both in bulk and confined systems, might cause the breakdown of the universal scaling between structure and dynamics of fluids necessitating the determination of a unique relationship between them.

Avalanches, plasticity, and ordering in colloidal crystals under compression.

PubMed

McDermott, D; Reichhardt, C J Olson; Reichhardt, C

2016-06-01

Using numerical simulations we examine colloids with a long-range Coulomb interaction confined in a two-dimensional trough potential undergoing dynamical compression. As the depth of the confining well is increased, the colloids move via elastic distortions interspersed with intermittent bursts or avalanches of plastic motion. In these avalanches, the colloids rearrange to minimize their colloid-colloid repulsive interaction energy by adopting an average lattice constant that is isotropic despite the anisotropic nature of the compression. The avalanches take the form of shear banding events that decrease or increase the structural order of the system. At larger compression, the avalanches are associated with a reduction of the number of rows of colloids that fit within the confining potential, and between avalanches the colloids can exhibit partially crystalline or anisotropic ordering. The colloid velocity distributions during the avalanches have a non-Gaussian form with power-law tails and exponents that are consistent with those found for the velocity distributions of gliding dislocations. We observe similar behavior when we subsequently decompress the system, and find a partially hysteretic response reflecting the irreversibility of the plastic events.

Mechanism for starch granule ghost formation deduced from structural and enzyme digestion properties.

PubMed

Zhang, Bin; Dhital, Sushil; Flanagan, Bernadine M; Gidley, Michael J

2014-01-22

After heating in excess water under little or no shear, starch granules do not dissolve completely but persist as highly swollen fragile forms, commonly termed granule "ghosts". The macromolecular architecture of these ghosts has not been defined, despite their importance in determining characteristic properties of starches. In this study, amylase digestion of isolated granule ghosts from maize and potato starches is used as a probe to study the mechanism of ghost formation, through microstructural, mesoscopic, and molecular scale analyses of structure before and after digestion. Digestion profiles showed that neither integral nor surface proteins/lipids were crucial for control of either ghost digestion or integrity. On the basis of the molecular composition and conformation of enzyme-resistant fractions, it was concluded that the condensed polymeric surface structure of ghost particles is mainly composed of nonordered but entangled amylopectin (and some amylose) molecules, with limited reinforcement through partially ordered enzyme-resistant structures based on amylose (for maize starch; V-type order) or amylopectin (for potato starch; B-type order). The high level of branching and large molecular size of amylopectin is proposed to be the origin for the unusual stability of a solid structure based primarily on temporary entanglements.

Crystal structure and partial Ising-like magnetic ordering of orthorhombic D y 2 Ti O 5

DOE PAGES

Shamblin, Jacob; Calder, Stuart; Dun, Zhiling; ...

2016-07-12

The structure and magnetic properties of orthorhombic Dy 2TiO 5 have been investigated using x-ray diffraction, neutron diffraction, and alternating current (ac)/direct current (dc) magnetic susceptibility measurements. In this paper, we report a continuous structural distortion below 100 K characterized by negative thermal expansion in the [0 1 0] direction. Neutron diffraction and magnetic susceptibility measurements revealed that two-dimensional (2D) magnetic ordering begins at 3.1 K, which is followed by a three-dimensional magnetic transition at 1.7 K. The magnetic structure has been solved through a representational analysis approach and can be indexed with the propagation vector k = [0 1/2more » 0]. The spin structure corresponds to a coplanar model of interwoven 2D “sheets” extending in the [0 1 0] direction. The local crystal field is different for each Dy 3+ ion (Dy1 and Dy2), one of which possesses strong uniaxial symmetry indicative of Ising-like magnetic ordering. In conclusion, consequently, two succeeding transitions under magnetic field are observed in the ac susceptibility, which are associated with flipping each Dy 3+ spin independently.« less

Determining partial differential cross sections for low-energy electron photodetachment involving conical intersections using the solution of a Lippmann-Schwinger equation constructed with standard electronic structure techniques.

PubMed

Han, Seungsuk; Yarkony, David R

2011-05-07

A method for obtaining partial differential cross sections for low energy electron photodetachment in which the electronic states of the residual molecule are strongly coupled by conical intersections is reported. The method is based on the iterative solution to a Lippmann-Schwinger equation, using a zeroth order Hamiltonian consisting of the bound nonadiabatically coupled residual molecule and a free electron. The solution to the Lippmann-Schwinger equation involves only standard electronic structure techniques and a standard three-dimensional free particle Green's function quadrature for which fast techniques exist. The transition dipole moment for electron photodetachment, is a sum of matrix elements each involving one nonorthogonal orbital obtained from the solution to the Lippmann-Schwinger equation. An expression for the electron photodetachment transition dipole matrix element in terms of Dyson orbitals, which does not make the usual orthogonality assumptions, is derived.

Geometric asymmetry driven Janus micromotors.

PubMed

Zhao, Guanjia; Pumera, Martin

2014-10-07

The production and application of nano-/micromotors is of great importance. In order for the motors to work, asymmetry in their chemical composition or physical geometry must be present if no external asymmetric field is applied. In this paper, we present a "coconut" micromotor made of platinum through the partial or complete etching of the silica templates. It was shown that although both the inner and outer surfaces are made of the same material (Pt), motion of the structure can be observed as the convex surface is capable of generating oxygen bubbles. This finding shows that not only the chemical asymmetry of the micromotor, but also its geometric asymmetry can lead to fast propulsion of the motor. Moreover, a considerably higher velocity can be seen for partially etched coconut structures than the velocities of Janus or fully etched, shell-like motors. These findings will have great importance on the design of future micromotors.

Chemical ordering in substituted fluorite oxides: a computational investigation of Ho2Zr2O7 and RE2Th2O7 (RE=Ho, Y, Gd, Nd, La).

PubMed

Solomon, Jonathan M; Shamblin, Jacob; Lang, Maik; Navrotsky, Alexandra; Asta, Mark

2016-12-12

Fluorite-structured oxides find widespread use for applications spanning nuclear energy and waste containment, energy conversion, and sensing. In such applications the host tetravalent cation is often partially substituted by trivalent cations, with an associated formation of charge-compensating oxygen vacancies. The stability and properties of such materials are known to be influenced strongly by chemical ordering of the cations and vacancies, and the nature of such ordering and associated energetics are thus of considerable interest. Here we employ density-functional theory (DFT) calculations to study the structure and energetics of cation and oxygen-vacancy ordering in Ho 2 Zr 2 O 7 . In a recent neutron total scattering study, solid solutions in this system were reported to feature local chemical ordering based on the fluorite-derivative weberite structure. The calculations show a preferred chemical ordering qualitatively consistent with these findings, and yield values for the ordering energy of 9.5 kJ/mol-cation. Similar DFT calculations are applied to additional RE 2 Th 2 O 7 fluorite compounds, spanning a range of values for the ratio of the tetravalent and trivalent (RE) cation radii. The results demonstrate that weberite-type order becomes destabilized with increasing values of this size ratio, consistent with an increasing energetic preference for the tetravalent cations to have higher oxygen coordination.

Chemical ordering in substituted fluorite oxides: a computational investigation of Ho2Zr2O7 and RE2Th2O7 (RE=Ho, Y, Gd, Nd, La)

NASA Astrophysics Data System (ADS)

Solomon, Jonathan M.; Shamblin, Jacob; Lang, Maik; Navrotsky, Alexandra; Asta, Mark

2016-12-01

Fluorite-structured oxides find widespread use for applications spanning nuclear energy and waste containment, energy conversion, and sensing. In such applications the host tetravalent cation is often partially substituted by trivalent cations, with an associated formation of charge-compensating oxygen vacancies. The stability and properties of such materials are known to be influenced strongly by chemical ordering of the cations and vacancies, and the nature of such ordering and associated energetics are thus of considerable interest. Here we employ density-functional theory (DFT) calculations to study the structure and energetics of cation and oxygen-vacancy ordering in Ho2Zr2O7. In a recent neutron total scattering study, solid solutions in this system were reported to feature local chemical ordering based on the fluorite-derivative weberite structure. The calculations show a preferred chemical ordering qualitatively consistent with these findings, and yield values for the ordering energy of 9.5 kJ/mol-cation. Similar DFT calculations are applied to additional RE2Th2O7 fluorite compounds, spanning a range of values for the ratio of the tetravalent and trivalent (RE) cation radii. The results demonstrate that weberite-type order becomes destabilized with increasing values of this size ratio, consistent with an increasing energetic preference for the tetravalent cations to have higher oxygen coordination.

78 FR 28894 - Public Land Order No. 7814; Partial Revocation of Bureau of Reclamation Order Dated July 11, 1955...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-05-16

... DEPARTMENT OF THE INTERIOR Bureau of Land Management [NEW 149341 and NEW 179095] Public Land Order No. 7814; Partial Revocation of Bureau of Reclamation Order Dated July 11, 1955, and Transfer of... Land Order. SUMMARY: This order revokes in-part a withdrawal created by a Bureau of Reclamation Order...

Planning actions in robot automated operations

NASA Technical Reports Server (NTRS)

Das, A.

1988-01-01

Action planning in robot automated operations requires intelligent task level programming. Invoking intelligence necessiates a typical blackboard based architecture, where, a plan is a vector between the start frame and the goal frame. This vector is composed of partially ordered bases. A partial ordering of bases presents good and bad sides in action planning. Partial ordering demands the use of a temporal data base management system.

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.

Optimal Harvesting in a Periodic Food Chain Model with Size Structures in Predators

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

Zhang, Feng-Qin, E-mail: zhafq@263.net; Liu, Rong; Chen, Yuming, E-mail: ychen@wlu.ca

In this paper, we investigate a periodic food chain model with harvesting, where the predators have size structures and are described by first-order partial differential equations. First, we establish the existence of a unique non-negative solution by using the Banach fixed point theorem. Then, we provide optimality conditions by means of normal cone and adjoint system. Finally, we derive the existence of an optimal strategy by means of Ekeland’s variational principle. Here the objective functional represents the net economic benefit yielded from harvesting.

k-RP*{sub s}: A scalable distributed data structure for high-performance multi-attribute access

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

Litwin, W.; Neimat, M.A.

k-RP*{sub s} is a new data structure for scalable multicomputer files with multi-attribute (k-d) keys. We discuss the k-RP*{sub s} file evolution and search algorithms. Performance analysis shows that a k-RP*{sub s} file can be much larger and orders of magnitude faster than a traditional k-d file. The speed-up is especially important for range and partial match searches that are often impractical with traditional k-d files. This opens up a new perspective for many applications.

The use of radar and visual observations to characterize the surface structure of the planet Mercury

NASA Technical Reports Server (NTRS)

Clark, P. E.; Kobrick, M.; Jurgens, R. F.

1985-01-01

An analysis is conducted of available topographic profiles and scattering parameters derived from earth-based S- and X-band radar observations of Mercury, in order to determine the nature and origin of regional surface variations and structures that are typical of the planet. Attention is given to the proposal that intercrater plains on Mercury formed from extensive volcanic flooding during bombardment, so that most craters were formed on a partially molten surface and were thus obliterated, together with previously formed tectonic features.

Characterization of van der Waals type bimodal,- lambda,- meta- and spinodal phase transitions in liquid mixtures, solid suspensions and thin films.

PubMed

Rosenholm, Jarl B

2018-03-01

The perfect gas law is used as a reference when selecting state variables (P, V, T, n) needed to characterize ideal gases (vapors), liquids and solids. Van der Waals equation of state is used as a reference for models characterizing interactions in liquids, solids and their mixtures. Van der Waals loop introduces meta- and unstable states between the observed gas (vapor)-liquid P-V transitions at low T. These intermediate states are shown to appear also between liquid-liquid, liquid-solid and solid-solid phase transitions. First-order phase transitions are characterized by a sharp discontinuity of first-order partial derivatives (P, S, V) of Helmholtz and Gibbs free energies. Second-order partial derivatives (K T , B, C V , C P , E) consist of a static contribution relating to second-order phase transitions and a relaxation contribution representing the degree of first-order phase transitions. Bimodal (first-order) and spinodal (second-order) phase boundaries are used to separate stable phases from metastable and unstable phases. The boundaries are identified and quantified by partial derivatives of molar Gibbs free energy or chemical potentials with respect to P, S, V and composition (mole fractions). Molecules confined to spread Langmuir monolayers or adsorbed Gibbs monolayers are characterized by equation of state and adsorption isotherms relating to a two-dimensional van der Waals equation of state. The basic work of two-dimensional wetting (cohesion, adsorption, spreading, immersion), have to be adjusted by a horizontal surface pressure in the presence of adsorbed vapor layers. If the adsorption is extended to liquid films a vertical surface pressure (Π) may be added to account for the lateral interaction, thus restoring PV = ΠAh dependence of thin films. Van der Waals attraction, Coulomb repulsion and structural hydration forces contribute to the vertical surface pressure. A van der Waals type coexistence of ordered (dispersed) and disordered (aggregated) phases is shown to exist when liquid vapor is confined in capillaries (condensation-liquefaction-evaporation and flux). This pheno-menon can be experimentally illustrated with suspended nano-sized particles (flocculation-coagulation-peptisation of colloidal sols) being confined in sample holders of varying size. The self-assembled aggregates represent critical self-similar equilibrium structures corres-ponding to rate determining complexes in kinetics. Overall, a self-consistent thermodynamic framework is established for the characterization of two- and three-dimensional phase separations in one-, two- and three-component systems. Copyright © 2018 Elsevier B.V. All rights reserved.

Construction and accuracy of partial differential equation approximations to the chemical master equation.

PubMed

Grima, Ramon

2011-11-01

The mesoscopic description of chemical kinetics, the chemical master equation, can be exactly solved in only a few simple cases. The analytical intractability stems from the discrete character of the equation, and hence considerable effort has been invested in the development of Fokker-Planck equations, second-order partial differential equation approximations to the master equation. We here consider two different types of higher-order partial differential approximations, one derived from the system-size expansion and the other from the Kramers-Moyal expansion, and derive the accuracy of their predictions for chemical reactive networks composed of arbitrary numbers of unimolecular and bimolecular reactions. In particular, we show that the partial differential equation approximation of order Q from the Kramers-Moyal expansion leads to estimates of the mean number of molecules accurate to order Ω(-(2Q-3)/2), of the variance of the fluctuations in the number of molecules accurate to order Ω(-(2Q-5)/2), and of skewness accurate to order Ω(-(Q-2)). We also show that for large Q, the accuracy in the estimates can be matched only by a partial differential equation approximation from the system-size expansion of approximate order 2Q. Hence, we conclude that partial differential approximations based on the Kramers-Moyal expansion generally lead to considerably more accurate estimates in the mean, variance, and skewness than approximations of the same order derived from the system-size expansion.

Catalysts and Initiators as Instruments Controlling Structure of Polymers with Inorganic Backbone.

DTIC Science & Technology

1991-05-02

lipophobic, electron reach/poor, mesogenic, bioactive , etc. Most modifications have been performed on polyphosphazenes (nucleophilic displacement of...chlorines) and on partially hydrogenated siloxanes (hydrosilylation). Modifications of polysilanes is also known. In this aiticle the main emphasis will...groups6 ,7 . Poly(dimethylsiloxane) is probably the only siloxane polymer which does not form a mesophase and has only one first order thermal

Topological ordering in liquid UO 2

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

Benmore, C. J.; Skinner, L. B.; Lee, B.

2015-12-10

A molecular dynamics model of liquid UO2 that is in good agreement with recent high-energy x-ray diffraction data has been analyzed using the Bhatia–Thornton formalism. A pre-peak appears in the topological structure factor S NN(Q) at Q = 1.85(1)Å-1 which is not present in the more common, element specific Faber–Ziman partial structure factors. A radical Voronoi tessellation of the 3D molecular dynamics model shows the presence of a wide distribution of clusters, consistent with presence of highly mobile oxygen atoms. However, 4-fold Voronoi polyhedra (n 4) are found to dominate the structure and the majority of clusters can be describedmore » by the distribution n 3 ≤ n 4 ≥ n 5. It is argued that an open network of 4-fold Voronoi polyhedra could explain the origin of the pre-peak in S NN(Q) and the topological ordering observed in liquid UO2.« less

Magnetic texturing due to the partial ordering of Fe+3 and Cu+2 in NdBaCuFeO5

NASA Astrophysics Data System (ADS)

Pissas, M.

2017-06-01

The crystal and magnetic structure of the oxygen deficient double perovskite NdBaCuFeO5 was studied, using neutron powder diffraction data. The structure was refined from neutron powder diffraction data using the space groups P 4 / mmm and P 4 mm . For 2K ⩽ T ⩽TN2 = 260K three families of magnetic Bragg peaks exist. These peaks can be indexed with commensurate propagation vectors k1 =[1/2 1/2 1/2], k2 =[1/2 1/2 0] and the incommensurate k3 =[1/2 1/2 0.4]. Above TN2 only magnetic Bragg peaks originated from k1 and k2 propagation, were observed. The incommensurate magnetic structure can be attributed to a circular inclined spiral ordering as in YBaCuFeO5 compound.

TOWARD AN EMPIRICAL THEORY OF PULSAR EMISSION. IX. ON THE PECULIAR PROPERTIES AND GEOMETRIC REGULARITY OF LYNE AND MANCHESTER'S 'PARTIAL CONE' PULSARS

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

Mitra, Dipanjan; Rankin, Joanna M., E-mail: dmitra@ncra.tifr.res.in, E-mail: Joanna.Rankin@uvm.edu

2011-02-01

Lyne and Manchester identified a group of some 50 pulsars they called 'partial cones' which they found difficult to classify and interpret. They were notable for their asymmetric average profiles and asymmetric polarization position angle (PPA) traverses, wherein the steepest gradient (SG) point fell toward one edge of the total intensity profile. Over the last two decades, this population of pulsars has raised cautions regarding the core/cone model of the radio pulsar emission beam which implies a high degree of order, symmetry, and geometric regularity. In this paper, we reinvestigate this population 'partial cone' pulsars on the basis of newmore » single pulse polarimetric observations of 39 of them, observed with the Giant Meterwave Radio Telescope in India and the Arecibo Observatory in Puerto Rico. These highly sensitive observations help us to establish that most of these 'partial cones' exhibit a core/cone structure just as did the 'normal' pulsars studied in the earlier papers of this series. In short, we find that many of these 'partial cones' are partial in the sense that the emission above different areas of their polar caps can be (highly) asymmetric. However, when studied closely we find that their emission geometries are overall identical to a core/double cone structure encountered earlier-that is, with specific conal dimensions scaling as the polar cap size. Further, the 'partial cone' population includes a number of stars with conal single profiles that are asymmetric at meter wavelengths for unknown reasons (e.g., like those of B0809+74 or B0943+10). We find that aberration-retardation appears to play a role in distorting the core/cone emission-beam structure in rapidly rotating pulsars. We also find several additional examples of highly polarized pre- and postcursor features that do not appear to be generated at low altitude but rather at high altitude, far from the usual polar flux tube emission sites of the core and conal radiation.« less

Real time groove characterization combining partial least squares and SVR strategies: application to eddy current testing

NASA Astrophysics Data System (ADS)

Ahmed, S.; Salucci, M.; Miorelli, R.; Anselmi, N.; Oliveri, G.; Calmon, P.; Reboud, C.; Massa, A.

2017-10-01

A quasi real-time inversion strategy is presented for groove characterization of a conductive non-ferromagnetic tube structure by exploiting eddy current testing (ECT) signal. Inversion problem has been formulated by non-iterative Learning-by-Examples (LBE) strategy. Within the framework of LBE, an efficient training strategy has been adopted with the combination of feature extraction and a customized version of output space filling (OSF) adaptive sampling in order to get optimal training set during offline phase. Partial Least Squares (PLS) and Support Vector Regression (SVR) have been exploited for feature extraction and prediction technique respectively to have robust and accurate real time inversion during online phase.

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.

Diffraction patterns in Fresnel approximation of periodic objects for a colorimeter of two apertures

NASA Astrophysics Data System (ADS)

Cortes-Reynoso, Jose-German R.; Suarez-Romero, Jose G.; Hurtado-Ramos, Juan B.; Tepichin-Rodriguez, Eduardo; Solorio-Leyva, Juan Carlos

2004-10-01

In this work, we present a study of Fresnel diffraction of periodic structures in an optical system of two apertures. This system of two apertures was used successfully for measuring color in textile samples solving the problems of illumination and directionality that present current commercial equipments. However, the system is sensible to the spatial frequency of the periodic sample"s area enclosed in its optical field of view. The study of Fresnel diffraction allows us to establish criteria for geometrical parameters of measurements in order to assure invariance in angular rotations and spatial positions. In this work, we use the theory of partial coherence to calculate the diffraction through two continuous apertures. In the calculation process, we use the concept of point-spread function of the system for partial coherence, in this way we avoid complicated statistical processes commonly used in the partial coherence theory.

Nanostructured Crystals of Fluorite Phases Sr1 - x R x F2 + x and Their Ordering: 12. Influence of Structural Ordering on the Fluorine-Ion Conductivity of Sr0.667 R 0.333F2.333 Alloys ( R = Tb or Tm) at Their Annealing

NASA Astrophysics Data System (ADS)

Sorokin, N. I.; Karimov, D. N.; Sul'yanova, E. A.; Sobolev, B. P.

2018-01-01

The ionic conductivity of Sr0.667 R 0.333F2.333 alloys (rational Sr2 RF7 compositions) in SrF2- RF3 systems ( R = Tb or Tm), prepared by spontaneous crystallization, has been investigated for the "as-grown" state and after annealing in CF4 at 900 ± 20°C for 96 h. As-grown samples of both compositions, prepared by fast (200°C/min) melt crystallization, exhibit partial (nonequilibrium) ordering, which increases from Tb to Tm. Annealing of Sr0.667 R 0.333F2.333 alloys yields strong ordering (equilibrium for the annealing temperatures) of the fluorite structure (CaF2 type, sp. gr. Fm3̅ m, Z = 4) at the formation of t-Sr2 RF7 tetragonal compound (sp. gr. I4/ m, Z = 30). It is established that ordering of the alloy fluorite structure reduces the fluorine-ion conductivity. After the annealing, the conductivity of Sr0.667R0.333F2.333 alloys with the initial (nonequilibrium) ordering stage of t-Sr2 RF7 phases with almost complete (equilibrium) ordering decreases by a factor of 3-4.5.

Charge ordering transition in GdBaCo2O5: Evidence of reentrant behavior

NASA Astrophysics Data System (ADS)

Allieta, M.; Scavini, M.; Lo Presti, L.; Coduri, M.; Loconte, L.; Cappelli, S.; Oliva, C.; Ghigna, P.; Pattison, P.; Scagnoli, V.

2013-12-01

We present a detailed study on the charge ordering transition in a GdBaCo2O5.0 system by combining high-resolution synchrotron powder/single-crystal diffraction with electron paramagnetic resonance experiments as a function of temperature. We found a second-order structural phase transition at TCO = 247 K (Pmmm to Pmma) associated with the onset of long-range charge ordering. At Tmin ≈ 1.2TCO, the electron paramagnetic resonance linewidth rapidly broadens, providing evidence of antiferromagnetic spin fluctuations. This likely indicates that, analogously to manganites, the long-range antiferromagnetic order in GdBaCo2O5.0 sets in at ≈TCO. Pair distribution function analysis of diffraction data revealed signatures of structural inhomogeneities at low temperature. By comparing the average and local bond valences, we found that above TCO the local structure is consistent with a fully random occupation of Co2+ and Co3+ in a 1:1 ratio and with a complete charge ordering below TCO. Below T ≈ 100 K the charge localization is partially melted at the local scale, suggesting a reentrant behavior of charge ordering. This result is supported by the weakening of superstructure reflections and the temperature evolution of electron paramagnetic resonance linewidth that is consistent with paramagnetic reentrant behavior reported in the GdBaCo2O5.5 parent compound.

Prestack reverse time migration for tilted transversely isotropic media

NASA Astrophysics Data System (ADS)

Jang, Seonghyung; Hien, Doan Huy

2013-04-01

According to having interest in unconventional resource plays, anisotropy problem is naturally considered as an important step for improving the seismic image quality. Although it is well known prestack depth migration for the seismic reflection data is currently one of the powerful tools for imaging complex geological structures, it may lead to migration error without considering anisotropy. Asymptotic analysis of wave propagation in transversely isotropic (TI) media yields a dispersion relation of couple P- and SV wave modes that can be converted to a fourth order scalar partial differential equation (PDE). By setting the shear wave velocity equal zero, the fourth order PDE, called an acoustic wave equation for TI media, can be reduced to couple of second order PDE systems and we try to solve the second order PDE by the finite difference method (FDM). The result of this P wavefield simulation is kinematically similar to elastic and anisotropic wavefield simulation. We develop prestack depth migration algorithm for tilted transversely isotropic media using reverse time migration method (RTM). RTM is a method for imaging the subsurface using inner product of source wavefield extrapolation in forward and receiver wavefield extrapolation in backward. We show the subsurface image in TTI media using the inner product of partial derivative wavefield with respect to physical parameters and observation data. Since the partial derivative wavefields with respect to the physical parameters require extremely huge computing time, so we implemented the imaging condition by zero lag crosscorrelation of virtual source and back propagating wavefield instead of partial derivative wavefields. The virtual source is calculated directly by solving anisotropic acoustic wave equation, the back propagating wavefield on the other hand is calculated by the shot gather used as the source function in the anisotropic acoustic wave equation. According to the numerical model test for a simple geological model including syncline and anticline, the prestack depth migration using TTI-RTM in weak anisotropic media shows the subsurface image is similar to the true geological model used to generate the shot gathers.

Superlattice Structures, Electronic Properties, and Spin Dynamics of the Partially Cu-Extracted Phase for the Composite Crystal System CuxV4O11

NASA Astrophysics Data System (ADS)

Onoda, Masashige; Tamura, Asato

2017-02-01

The crystal structures, electronic properties, and spin dynamics of CuxV4O11 with 1.2 ≤ x < 2, classified as the partially Cu-extracted phase for the composite crystal system, are explored through measurements of x-ray four-circle diffraction, electrochemistry, electrical resistivity, thermoelectric power, magnetization, and electron paramagnetic resonance. This system has superlattice structures mainly ascribed to the partial ordering of Cu ions. Cu1.78V4O11 is triclinic with space group Pbar{1} and the double supercell of the V4O11 substructure of the composite crystal. The significantly Cu-extracted crystal Cu1.40V4O11 has a quadruple supercell with space group P1. The electron transport for V ions is nonmetallic owing to the polaronic nature and/or phonon softening and to the random potential of Cu ions. The Curie-Weiss-type paramagnetism basically originates from the Cu2+ chain coordinated octahedrally, and the EPR relaxation at low temperatures is understood through the exchange mechanism for the dipole-dipole and anisotropic exchange interactions. The near absence of paramagnetic behaviors of V4+ ions might be due to the spin-singlet ladder model or alternating-exchange chain model depending on the superlattice structure and valence distribution. The electrochemical performance of Li rechargeable batteries using this superlattice system is about 300 A h kg-1 at voltages above 2 V.

Vibrational Properties of Anhydrous and Partially Hydrated Uranyl Fluoride

DOE PAGES

Anderson, Brian B.; Kirkegaard, Marie C.; Miskowiec, Andrew J.; ...

2017-01-01

Uranyl fluoride (UO 2F 2) is a hygroscopic powder with two main structural phases: an anhydrous crystal and a partially hydrated crystal of the same R¯3m symmetry. The formally closed-shell electron structure of anhydrous UO 2F 2 is amenable to density functional theory calculations. We use density functional perturbation theory (DFPT) to calculate the vibrational frequencies of the anhydrous crystal structure and employ complementary inelastic neutron scattering and temperature-dependent Raman scattering to validate those frequencies. As a model closed-shell actinide, we investigated the effect of LDA, GGA, and non-local vdW functionals as well as the spherically-averaged Hubbard +U correction onmore » vibrational frequencies, electronic structure, and geometry of anhydrous UO 2F 2. A particular choice of U eff = 5.5 eV yields the correct U Oyl bond distance and vibrational frequencies for the characteristic Eg and A1g modes that are within the resolution of experiment. Inelastic neutron scattering and Raman scattering suggest a degree of water coupling to the lattice vibrations in the more experimentally accessible partially hydrated UO 2F 2 system, with the symmetric O-U-O stretching vibration shifted approximately 47 cm -1 lower in energy compared to the anhydrous structure. Evidence of water interaction with the uranyl ion is present from a two-peak decomposition of the uranyl stretching vibration in the Raman spectra and anion hydrogen stretching vibrations in the inelastic neutron scattering spectra. A first-order dehydration phase transition temperature is definitively identified to be 125 °C using temperature-dependent Raman scattering.« less

Extended Weyl invariance in a bimetric model and partial masslessness

NASA Astrophysics Data System (ADS)

Hassan, S. F.; Schmidt-May, Angnis; von Strauss, Mikael

2016-01-01

We revisit a particular ghost-free bimetric model which is related to both partial masslessness (PM) and conformal gravity. Linearly, the model propagates six instead of seven degrees of freedom not only around de Sitter but also around flat spacetime. Nonlinearly, the equations of motion can be recast in the form of expansions in powers of curvatures, and exhibit a remarkable amount of structure. In this form, the equations are shown to be invariant under scalar gauge transformations, at least up to six orders in derivatives, the lowest order term being a Weyl scaling of the metrics. The terms at two-derivative order reproduce the usual PM gauge transformations on de Sitter backgrounds. At the four-derivative order, a potential obstruction that could destroy the symmetry is shown to vanish. This in turn guarantees the gauge invariance to at least six-orders in derivatives. This is equivalent to adding up to ten-derivative corrections to conformal gravity. More generally, we outline a procedure for constructing the gauge transformations order by order as an expansion in derivatives and comment on the validity and limitations of the procedure. We also discuss recent arguments against the existence of a PM gauge symmetry in bimetric theory and show that, at least in their present form, they are evaded by the model considered here. Finally, we argue that a bimetric approach to PM theory is more promising than one based on the existence of a fundamental PM field.

Soliton solutions of an integrable nonlinear Schrödinger equation with quintic terms.

PubMed

Chowdury, A; Kedziora, D J; Ankiewicz, A; Akhmediev, N

2014-09-01

We present the fifth-order equation of the nonlinear Schrödinger hierarchy. This integrable partial differential equation contains fifth-order dispersion and nonlinear terms related to it. We present the Lax pair and use Darboux transformations to derive exact expressions for the most representative soliton solutions. This set includes two-soliton collisions and the degenerate case of the two-soliton solution, as well as beating structures composed of two or three solitons. Ultimately, the new quintic operator and the terms it adds to the standard nonlinear Schrödinger equation (NLSE) are found to primarily affect the velocity of solutions, with complicated flow-on effects. Furthermore, we present a new structure, composed of coincident equal-amplitude solitons, which cannot exist for the standard NLSE.

Non-destructive thermo-mechanical behavior assessment of glass-ceramics for dental applications

NASA Astrophysics Data System (ADS)

Kordatos, E. Z.; Abdulkadhim, Z.; Feteira, A. M.

2017-05-01

Every year millions of people seek dental treatment to either repair damaged, unaesthetic and dysfunctional teeth or replace missing natural teeth. Several dental materials have been developed to meet the stringent requirements in terms of mechanical properties, aesthetics and chemical durability in the oral environment. Glass-ceramics exhibit a suitable combination of these properties for dental restorations. This research is focused on the assessment of the thermomechanical behavior of bio-ceramics and particularly lithium aluminosilicate glass-ceramics (LAS glass-ceramics). Specifically, methodologies based on Infrared Thermography (IRT) have been applied in order the structure - property relationship to be evaluated. Non-crystallized, partially crystallized and fully crystallized glass-ceramic samples have been non-destructively assessed in order their thermo-mechanical behavior to be associated with their micro-structural features.

Crystal structure of a fully glycosylated HIV-1 gp120 core reveals a stabilizing role for the glycan at Asn262

DOE PAGES

Kong, Leopold; Wilson, Ian A.; Kwong, Peter D.

2014-12-26

The crystal structure of a fully glycosylated HIV-1 gp120 core in complex with CD4 receptor and Fab 17b at 4.5-Å resolution reveals 9 of the 15 N-linked glycans of core gp120 to be partially ordered. The glycan at position Asn262 had the most extensive and well-ordered electron density, and a GlcNAc 2Man 7 was modeled. Lastly, the GlcNAc stem of this glycan is largely buried in a cleft in gp120, suggesting a role in gp120 folding and stability. Its arms interact with the stems of neighboring glycans from the oligomannose patch, which is a major target for broadly neutralizing antibodies.

Effect of boron on the structural and magnetic properties of Co{sub 2}FeSi{sub 1-x}B{sub x} Heusler alloys

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

Ramudu, M., E-mail: macrams2@gmail.com; Raja, M. Manivel; Kamat, S. V.

2016-05-23

The partial substitution of Si with B on the structural and magnetic properties of Co{sub 2}FeSi{sub 1-x}Bx (x = 0-0.5) alloys was systematically investigated. X-ray and microstructural investigations show the presence of second phase at the grain boundaries which increases with increasing boron content. From thermal analysis studies, it was observed that L2{sub 1}-B2 ordering temperature remain constant whereas the melting point decreases with increase in boron addition and merges with ordering temperature at x = 0.5. The increase in T{sub C} for the alloys x ≥ 0.25 was attributed to the increase in second phase due to boron.

Fixed Point Results for G-α-Contractive Maps with Application to Boundary Value Problems

PubMed Central

Roshan, Jamal Rezaei

2014-01-01

We unify the concepts of G-metric, metric-like, and b-metric to define new notion of generalized b-metric-like space and discuss its topological and structural properties. In addition, certain fixed point theorems for two classes of G-α-admissible contractive mappings in such spaces are obtained and some new fixed point results are derived in corresponding partially ordered space. Moreover, some examples and an application to the existence of a solution for the first-order periodic boundary value problem are provided here to illustrate the usability of the obtained results. PMID:24895655

75 FR 59743 - Public Land Order No. 7750; Partial Revocation of Secretarial Order dated January 20, 1910; Oregon

Federal Register 2010, 2011, 2012, 2013, 2014

2010-09-28

... partially revokes a Secretarial Order dated January 20, 1910, insofar as it affects approximately 9,001.84... is no longer needed for the purpose for which it was withdrawn. DATES: Effective Date: September 28..., it is ordered as follows: The Secretarial Order dated January 20, 1910, which withdrew land on behalf...

Work Engagement among Rescue Workers: Psychometric Properties of the Portuguese UWES

PubMed Central

Sinval, Jorge; Marques-Pinto, Alexandra; Queirós, Cristina; Marôco, João

2018-01-01

Rescue workers have a stressful and risky occupation where being engaged is crucial to face physical and emotional risks in order to help other persons. This study aims to estimate work engagement levels of rescue workers (namely comparing nurses, firefighters, and police officers) and to assess the validity evidence related to the internal structure of the Portuguese versions of the UWES-17 and UWES-9, namely, dimensionality, measurement invariance between occupational groups, and reliability of the scores. To evaluate the dimensionality, we compared the fit of the three-factor model with the fit of a second-order model. A Portuguese version of the instrument was applied to a convenience sample of 3,887 rescue workers (50% nurses, 39% firefighters, and 11% police officers). Work engagement levels were moderate to high, with firefighters being the highest and nurses being the lowest engaged. Psychometric properties were evaluated in the three-factor original structure revealing acceptable fit to the data in the UWES-17, although the UWES-9 had better psychometric properties. Given the observed statistically significant correlations between the three original factors, we proposed a 2nd hierarchal structure that we named work engagement. The UWES-9 first-order model obtained full uniqueness measurement invariance, and the second-order model obtained partial (metric) second-order invariance. PMID:29403403

Diversity and three-dimensional structures of the alpha Mcr of the methanogenic Archaea from the anoxic region of Tucuruí Lake, in Eastern Brazilian Amazonia

PubMed Central

Santana, Priscila Bessa; Junior, Rubens Ghilardi; Alves, Claudio Nahum; Silva, Jeronimo Lameira; McCulloch, John Anthony; Schneider, Maria Paula Cruz; da Costa da Silva, Artur

2012-01-01

Methanogenic archaeans are organisms of considerable ecological and biotechnological interest that produce methane through a restricted metabolic pathway, which culminates in the reaction catalyzed by the Methyl-coenzyme M reductase (Mcr) enzyme, and results in the release of methane. Using a metagenomic approach, the gene of the α subunit of mcr (mcrα) was isolated from sediment sample from an anoxic zone, rich in decomposing organic material, obtained from the Tucuruí hydroelectric dam reservoir in eastern Brazilian Amazonia. The partial nucleotide sequences obtained were 83 to 95% similar to those available in databases, indicating a low diversity of archaeans in the reservoir. Two orders were identified - the Methanomicrobiales, and a unique Operational Taxonomic Unit (OTU) forming a clade with the Methanosarcinales according to low bootstrap values. Homology modeling was used to determine the three-dimensional (3D) structures, for this the partial nucleotide sequence of the mcrα were isolated and translated on their partial amino acid sequences. The 3D structures of the archaean Mcrα observed in the present study varied little, and presented approximately 70% identity in comparison with the Mcrα of Methanopyrus klanderi. The results demonstrated that the community of methanogenic archaeans of the anoxic C1 region of the Tucurui reservoir is relatively homogeneous. PMID:22481885

Er{sub 1.33}Pt{sub 3}Ga{sub 8}: A modulated variant of the Er{sub 4}Pt{sub 9}Al{sub 24}-structure type

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

Oswald, Iain W.H.; Gourdon, Olivier; Bekins, Amy

Single crystals of Er{sub 1.33}Pt{sub 3}Ga{sub 8} were synthesized in a molten Ga flux. Er{sub 1.33}Pt{sub 3}Ga{sub 8} can be considered to be a modulated variant of the Er{sub 4}Pt{sub 9}Al{sub 24}-structure type, where the partial occupancies are ordered. Indeed, the presence of weak satellite reflections indicates a complex organization and distribution of the Er and Ga atoms within the [ErGa] slabs. The structure has been solved based on single crystal X-ray diffraction data in the monoclinic superspace group X2/m(0β0)00 with a commensurate modulated vector q=1/3b*. Precession images also indicate diffusion in the perpendicular direction indicating a partial disorder ofmore » this arrangement from layer to layer. In addition, Er{sub 1.33}Pt{sub 3}Ga{sub 8} shows antiferromagnetic ordering at T{sub N}~5 K. - Graphical abstract: A precession image of the hk0 zone showing weak, periodic, unindexed reflections indicating modulation and representation of the commensurate [ErGa] layer showing the waving modulated occupation. - Highlights: • Single crystals of Er{sub 1.33}Pt{sub 3}Ga{sub 8} were grown from gallium flux. • The structure of Er{sub 1.33}Pt{sub 3}Ga{sub 8} is compared to Er{sub 4}Pt{sub 9}Al{sub 24}. • Structure has been solved in the monoclinic superspace group X2/m(0β0)00 with a commensurate modulated vector q=1/3b*.« less

The structural phase diagram and oxygen equilibrium partial pressure of YBa 2Cu 3O 6+ x studied by neutron powder diffraction and gas volumetry

NASA Astrophysics Data System (ADS)

Andersen, N. H.; Lebech, B.; Poulsen, H. F.

1990-12-01

An experimental technique based on neutron powder diffraction and gas volumetry is presented and used to study the structural phase diagram of YBa 2Cu 3O 6+ x under equilibrium conditions in an extended part of ( x, T)-phase (0.15< x<0.92 and 25° C< T<725°C). Our experimental observations lend strong support to a recent two-dimensional anisotropic next-nearest-neighbour Ising model calculation (the ASYNNNI model) of the basal plane oxygen ordering based of first principle interaction parameters. Simultaneous measurements of the oxygen equilibrium partial pressure show anomalies, one of which proves the thermodynamic stability of the orthorhombic OII double cell structure. Striking similarity with predictions of recent model calculations support that another anomaly may be interpreted to result from local one-dimensional fluctuations in the distribution of oxygen atoms in the basal plane of tetragonal YBCO. Our pressure data also indicate that x=0.92 is a maximum obtainable oxygen concentration for oxygen pressures below 760 Torr.

Structural, chemical, and magnetic properties of Fe films grown on InAs(100)

NASA Astrophysics Data System (ADS)

Ruppel, L.; Witte, G.; Wöll, Ch.; Last, T.; Fischer, S. F.; Kunze, U.

2002-12-01

The structure of epitaxial Fe films grown on an InAs(100)-c(8×2)/(4×2) surface has been studied in situ by means of low-energy electron diffraction and x-ray photoelectron spectroscopy, while their magnetic properties were characterized ex situ by superconducting quantum interference device magnetometry at temperatures of 5 300 K. Deposition of iron at room temperature or below leads to the formation of a thin iron arsenide layer that floats on the Fe film upon further deposition. Postdeposition annealing causes no significant improvement of the film structure but activates a further arsenic diffusion through the Fe film. Significant exchange-bias effects were found at low temperatures for insufficiently capped and partially oxidized Fe films, and are attributed to noncollinear spin order at the Ag capping layer/Fe interface. For perfect, nonoxidized Fe films, such a noncollinear spin order at the Fe/InAs interface is excluded as no thermomagnetic irreversibilities were found. This indicates that the spin order at the Fe/InAs interface is suitable for spin injection.

Form factors of the d*(2380 ) resonance

NASA Astrophysics Data System (ADS)

Dong, Yubing; Shen, Pengnian; Zhang, Zongye

2018-06-01

In order to explore the possible physical quantities for judging different structures of the newly observed resonance d*(2380 ), we study its electromagnetic form factors. In addition to the electric charge monopole C 0 , we calculate its electric quadrupole E 2 , magnetic dipole M 1 , and magnetic octupole M 3 form factors on the base of the realistic coupled Δ Δ +C8C8 channel d* wave function with both the S - and D -partial waves. The results show that the magnetic dipole moment and electric quadrupole deformation of d* are 7.602 and 2.53 ×10-2 fm2 , respectively. The calculated magnetic dipole moment in the naive constituent quark model is also compared with the result of D12π picture. By comparing with partial results where the d* state is considered with a single Δ Δ and with a D12π structures, we find that in addition to the charge distribution of d*, the magnetic dipole moment and magnetic radius can be used to discriminate different structures of d*. Moreover, a quite small electric quadrupole deformation indicates that d* is more inclined to a slightly oblate shape due to our compact hexaquark dominated structure of d*.

Optical coherence tomography of dental structures

NASA Astrophysics Data System (ADS)

Baumgartner, Angela; Hitzenberger, Christoph K.; Dichtl, Sabine; Sattmann, Harald; Moritz, Andreas; Sperr, Wolfgang; Fercher, Adolf F.

1998-04-01

In the past ten years Partial Coherence Interferometry (PCI) and Optical Coherence Tomography (OCT) have been successfully developed for high precision biometry and tomography of biological tissues. OCT employs the partial coherence properties of a superluminescent diode and the Doppler principle yielding resolution and precision figures of the order of a few microns. Presently, the main application fields of this technique are biometry and imaging of ocular structures in vivo, as well as its clinical use in dermatology and endoscopic applications. This well established length measuring and imaging technique has now been applied to dentistry. First in vitro OCT images of the cemento (dentine) enamel junction of extracted sound and decayed human teeth have been recorded. These images distinguish dentine and enamel structures that are important for assessing enamel thickness and diagnosing caries. Individual optical A-Scans show that the penetration depth into enamel is considerably larger than into dentine. First polarization sensitive OCT recordings show localized changes of the polarization state of the light backscattered by dental material. Two-dimensional maps of the magnitude of the interference intensity and of the total phase difference between two orthogonal polarization states as a function of depth can reveal important structural information.

Mixed nickel-gallium tellurides Ni{sub 3−x}GaTe{sub 2} as a matrix for incorporating magnetic cations: A Ni{sub 3−x}Fe{sub x}GaTe{sub 2} series

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

Kuznetsov, Alexey N., E-mail: alexei@inorg.chem.msu.ru; N.S. Kurnakov Institute of General and Inorganic Chemistry, RAS, Leninsky pr. 31, GSP-1, 119991 Moscow; Stroganova, Ekaterina A.

Using a high-temperature ampoule technique, a series of mixed nickel-iron-gallium metal-rich tellurides with layered structures, Ni{sub 3-x}Fe{sub x}GaTe{sub 2}, were prepared and characterized based on X-ray powder diffraction, energy-dispersive spectroscopy, and {sup 57}Fe Mössbauer spectroscopy data. These compounds may be regarded as a result of partial substitution of nickel by iron in the recently reported ternary Ni{sub 3-x}GaTe{sub 2} series, which are based on NiAs/Ni{sub 2}In type of structure. The compositional boundary for the substitution was found to be at x~1. According to the Mössbauer spectroscopy data, the substitution is not statistical, and iron atoms with the increase in xmore » tend to preferentially occupy those nickel positions that are partially vacant in the initial ternary compound. Magnetic measurements data for the Ni{sub 3-x}Fe{sub x}GaTe{sub 2} series show dramatic change in behavior from temperature-independent paramagnetic properties of the initial matrix to a low-temperature (~75 K) ferromagnetic ordering in the Ni{sub 2}FeGaTe{sub 2}. - Graphical abstract: Ordered substitution of nickel by iron in the Ni{sub 3−x}GaTe{sub 2} series leading to ferromagnetic ordering. - Highlights: • A series of Ni{sub 3−x}Fe{sub x}GaTe{sub 2} compounds were synthesized. • They adopt the NiAs/Ni{sub 2}In type of structure with ordered iron distribution. • The distribution of iron was studied using {sup 57}Fe Mössbauer spectroscopy. • An increase in iron content leads to the strong ferromagnetic coupling.« less

Magnetism and charge density wave in GdNiC2 and NdNiC2

NASA Astrophysics Data System (ADS)

Klimczuk, Tom; Kolincio, Kamil; Wianiarski, Michal; Strychalska-Nowak, Judyta; Górnicka, Karolina

The RNiC2 compounds form in an orthorhombic Amm2 crystal structure with Ni and the rare-earth (R) metal chains along the crystallographic a-axis. This system is of particular interest because both a CDW and a long range magnetic ordering phases have been observed together. We report the specific heat, magnetic, magnetotransport and galvanomagnetic properties of GdNiC2 and NdNiC2 antiferromagnets. Complex B-T phase diagrams were built based on the specific heat data. Large negative magnetoresistance due to Zeeman splitting of the electronic bands and partial destruction of a charge density wave ground state is observed above TN. The magnetoresistance and Hall measurements show that at low temperatures a magnetic field induced transformation from antiferromagnetic order to a metamagnetic phase results in the partial suppression of the CDW. This project is financially supported by National Science Centre (Poland), Grant Number: UMO-2015/19/B/ST3/03127.

"Bricks and mortar" self-assembly approach to graphitic mesoporous carbon nanocomposites

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

Fulvio, P. F.; Mayes, R.; Wang, X. Q.

2011-04-20

Mesoporous carbon materials do not have sufficient ordering at the atomic scale to exhibit good electronic conductivity. To date, mesoporous carbons having uniform mesopores and high surface areas have been prepared from partially-graphitizable precursors in the presence of templates. High temperature thermal treatments above 2000 °C, which are usually required to increase conductivity, result in a partial or total collapse of the mesoporous structures and reduced surface areas induced by growth of graphitic domains, limiting their applications in electric double layer capacitors and lithium-ion batteries. In this work, we successfully implemented a “brick-and-mortar” approach to obtain ordered graphitic mesoporous carbonmore » nanocomposites with tunable mesopore sizes below 850 °C without using graphitization catalysts or high temperature thermal treatments. Phenolic resin-based mesoporous carbons act as mortar to highly conductive carbon blacks and carbon onions (bricks). The capacitance and resistivity of final materials can be tailored by changing the mortar to brick ratios.« less

Brick-and-Mortar Self-Assembly Approach to Graphitic Mesoporous Carbon Nanocomposites

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

Dai, Sheng; Fulvio, Pasquale F; Mayes, Richard T

2011-01-01

Mesoporous carbon materials do not have sufficient ordering at the atomic scale to exhibit good electronic conductivity. To date, mesoporous carbons having uniform mesopores and high surface areas have been prepared from partially-graphitizable precursors in the presence of templates. High temperature thermal treatments above 2000 C, which are usually required to increase conductivity, result in a partial or total collapse of the mesoporous structures and reduced surface areas induced by growth of graphitic domains, limiting their applications in electric double layer capacitors and lithium-ion batteries. In this work, we successfully implemented a 'brick-and-mortar' approach to obtain ordered graphitic mesoporous carbonmore » nanocomposites with tunable mesopore sizes below 850 C without using graphitization catalysts or high temperature thermal treatments. Phenolic resin-based mesoporous carbons act as mortar to highly conductive carbon blacks and carbon onions (bricks). The capacitance and resistivity of final materials can be tailored by changing the mortar to brick ratios.« less

Using the time-to-event continual reassessment method in the presence of partial orders

PubMed Central

Wages, Nolan A.; Conaway, Mark R.; O'Quigley, John

2012-01-01

The time-to-event continual reassessment method (TITE-CRM) was proposed to handle the problem of long trial duration in Phase 1 trials as a result of late-onset toxicities. Here, we implement the TITE-CRM in dose–finding trials of combinations of agents. When studying multiple agents, monotonicity of the dose-toxicity curve is not clearly defined. Therefore, the toxicity probabilities follow a partial order, meaning that there are pairs of treatments for which the ordering of the toxicity probabilities is not known at the start of the trial. A CRM design for partially ordered trials (PO-CRM) was recently proposed. Simulation studies show that extending the TITE-CRM to the partial order setting produces results similar to those of the PO-CRM in terms of maximum tolerated dose recommendation yet reduces the duration of the trial. PMID:22806898

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.

Representation and Analysis of Real-Time Control Structures.

DTIC Science & Technology

1980-08-01

external processes which cannot be forced to cooperate with programmed processes through use of a synchronization primitive such as a semaphore [Dijkstre...amounts to each task, but the time slices are synchronized with program execution. The length of the codestrip is determined by the response time...which might be synchronous or asynchronous with respect to the executing task. The notation can represent total and partial orderings among its tasks, and

Chemical ordering in substituted fluorite oxides: a computational investigation of Ho 2Zr 2O 7 and RE 2Th 2O 7 (RE=Ho, Y, Gd, Nd, La)

DOE PAGES

Solomon, Jonathan M.; Shamblin, Jacob; Lang, Maik; ...

2016-12-12

Fluorite-structured oxides find widespread use for applications spanning nuclear energy and waste containment, energy conversion, and sensing. In such applications the host tetravalent cation is often partially substituted by trivalent cations, with an associated formation of charge-compensating oxygen vacancies. The stability and properties of such materials are known to be influenced strongly by chemical ordering of the cations and vacancies, and the nature of such ordering and associated energetics are thus of considerable interest. Here we employ density-functional theory (DFT) calculations to study the structure and energetics of cation and oxygen-vacancy ordering in Ho 2Zr 2O 7. In a recentmore » neutron total scattering study, solid solutions in this system were reported to feature local chemical ordering based on the fluorite-derivative weberite structure. The calculations show a preferred chemical ordering qualitatively consistent with these findings, and yield values for the ordering energy of 9.5 kJ/mol-cation. Similar DFT calculations are applied to additional RE 2Th 2O 7'' fluorite compounds, spanning a range of values for the ratio of the tetravalent and trivalent (RE) cation radii. Finally, the results demonstrate that weberite-type order becomes destabilized with increasing values of this size ratio, consistent with an increasing energetic preference for the tetravalent cations to have higher oxygen coordination.« less

Chemical ordering in substituted fluorite oxides: a computational investigation of Ho2Zr2O7 and RE2Th2O7 (RE=Ho, Y, Gd, Nd, La)

PubMed Central

Solomon, Jonathan M.; Shamblin, Jacob; Lang, Maik; Navrotsky, Alexandra; Asta, Mark

2016-01-01

Fluorite-structured oxides find widespread use for applications spanning nuclear energy and waste containment, energy conversion, and sensing. In such applications the host tetravalent cation is often partially substituted by trivalent cations, with an associated formation of charge-compensating oxygen vacancies. The stability and properties of such materials are known to be influenced strongly by chemical ordering of the cations and vacancies, and the nature of such ordering and associated energetics are thus of considerable interest. Here we employ density-functional theory (DFT) calculations to study the structure and energetics of cation and oxygen-vacancy ordering in Ho2Zr2O7. In a recent neutron total scattering study, solid solutions in this system were reported to feature local chemical ordering based on the fluorite-derivative weberite structure. The calculations show a preferred chemical ordering qualitatively consistent with these findings, and yield values for the ordering energy of 9.5 kJ/mol-cation. Similar DFT calculations are applied to additional RE2Th2O7 fluorite compounds, spanning a range of values for the ratio of the tetravalent and trivalent (RE) cation radii. The results demonstrate that weberite-type order becomes destabilized with increasing values of this size ratio, consistent with an increasing energetic preference for the tetravalent cations to have higher oxygen coordination. PMID:27941870

ppcor: An R Package for a Fast Calculation to Semi-partial Correlation Coefficients.

PubMed

Kim, Seongho

2015-11-01

Lack of a general matrix formula hampers implementation of the semi-partial correlation, also known as part correlation, to the higher-order coefficient. This is because the higher-order semi-partial correlation calculation using a recursive formula requires an enormous number of recursive calculations to obtain the correlation coefficients. To resolve this difficulty, we derive a general matrix formula of the semi-partial correlation for fast computation. The semi-partial correlations are then implemented on an R package ppcor along with the partial correlation. Owing to the general matrix formulas, users can readily calculate the coefficients of both partial and semi-partial correlations without computational burden. The package ppcor further provides users with the level of the statistical significance with its test statistic.

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.

77 FR 53226 - Public Land Order No. 7793; Partial Revocation of Public Land Order No. 1535; South Dakota

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-31

... DEPARTMENT OF THE INTERIOR Bureau of Land Management [SDM 013790] Public Land Order No. 7793; Partial Revocation of Public Land Order No. 1535; South Dakota Correction In notice document 2012-18885 appearing on page 46112 of the issue of Thursday, August 2, 2012 make the following correction: On page...

High-Throughput Characterization of Intrinsic Disorder in Proteins from the Protein Structure Initiative

PubMed Central

Johnson, Derrick E.; Xue, Bin; Sickmeier, Megan D.; Meng, Jingwei; Cortese, Marc S.; Oldfield, Christopher J.; Le Gall, Tanguy; Dunker, A. Keith; Uversky, Vladimir N.

2012-01-01

The identification of intrinsically disordered proteins (IDPs) among the targets that fail to form satisfactory crystal structures in the Protein Structure Initiative represent a key to reducing the costs and time for determining three-dimensional structures of proteins. To help in this endeavor, several Protein Structure Initiative Centers were asked to send samples of both crystallizable proteins and proteins that failed to crystallize. The abundance of intrinsic disorder in these proteins was evaluated via computational analysis using Predictors of Natural Disordered Regions (PONDR®) and the potential cleavage sites and corresponding fragments were determined. Then, the target proteins were analyzed for intrinsic disorder by their resistance to limited proteolysis. The rates of tryptic digestion of sample target proteins were compared to those of lysozyme/myoglobin, apo-myoglobin and α-casein as standards of ordered, partially disordered and completely disordered proteins, respectively. At the next stage, the protein samples were subjected to both far-UV and near-UV circular dichroism (CD) analysis. For most of the samples, a good agreement between CD data, predictions of disorder and the rates of limited tryptic digestion was established. Further experimentation is being performed on a smaller subset of these samples in order to obtain more detailed information on the ordered/disordered nature of the proteins. PMID:22651963

Local structure order in Pd 78Cu 6Si 16 liquid

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

Yue, G. Q.; Zhang, Y.; Sun, Y.

2015-02-05

The short-range order (SRO) in Pd 78Cu 6Si 16 liquid was studied by high energy x-ray diffraction and ab initio molecular dynamics (MD) simulations. The calculated pair correlation functions at different temperatures agree well with the experimental results. The partial pair correlation functions from ab intio MD simulations indicate that Si atoms prefer to be uniformly distributed while Cu atoms tend to aggregate. By performing structure analysis using Honeycutt-Andersen index, Voronoi tessellation, and atomic cluster alignment method, we show that the icosahedron and face-centered cubic SRO increase upon cooling. The dominant SRO is the Pd-centered Pd 9Si 2 motif, namelymore » the structure of which motif is similar to the structure of Pd-centered clusters in the Pd 9Si 2 crystal. The study further confirms the existence of trigonal prism capped with three half-octahedra that is reported as a structural unit in Pd-based amorphous alloys. The majority of Cu-centered clusters are icosahedra, suggesting that the presence of Cu is benefit to promote the glass forming ability.« less

Na, K, Rb, and Cs Exchange in Heulandite Single-Crystals: X-Ray Structure Refinements at 100 K

NASA Astrophysics Data System (ADS)

Yang, Ping; Armbruster, Thomas

1996-04-01

The crystal structures of Na-, K-, Rb-, and Cs-exchanged varieties of the zeolite heulandite with the simplified compositionM+9Al9Si27O72·nH2O were studied by single-crystal X-ray diffraction at 100 K. The structure refinements of Na-, K-, and Rb-exchanged heulandite were performed in space groupC2/mwith resultantRvalues of 3.8, 3.0, and 4.9%, respectively. Cs-exchanged heulandite was refined in space groupC[formula], yielding anRvalue of 3.4%. X-ray single-crystal data of the Cs-exchanged variety indicated that many reflections of typeh k lwere not equivalent toh -k las expected for monoclinic symmetry. With increasing radius of the incorporated channel cations, thebaxis increases from 17.93 to 18.09 Å leading to a slight widening of the channels. The number of H2O molecules also decreases with increasing cation radius due to space limitations. Three general cation positions (II-1,C3, andB4) were found in the four exchanged heulandite samples. For Rb- and Cs-exchanged crystals, the additional cation siteA2 occurs. In Cs-exchanged heulandite symmetry lowering is due to partial Si, Al ordering in the framework accompanied with a more asymmetric arrangement of channel Cs. Only if heavy elements in the channels are present the symmetry information of the framework is enforced, thus partial Si, Al ordering can be resolved.

77 FR 58868 - Public Land Order No. 7798; Partial Modification of Power Site Classification No. 126; Washington

Federal Register 2010, 2011, 2012, 2013, 2014

2012-09-24

...; WAOR-19641] Public Land Order No. 7798; Partial Modification of Power Site Classification No. 126... partially modifies a withdrawal which established Power Site Classification No. 126, insofar as it affects... under Power Site Classification No. 126 for water power purposes will not be injured by U.S. Forest...

Single-cycle high-intensity electromagnetic pulse generation in the interaction of a plasma wakefield with regular nonlinear structures.

PubMed

Bulanov, S S; Esirkepov, T Zh; Kamenets, F F; Pegoraro, F

2006-03-01

The interaction of regular nonlinear structures (such as subcycle solitons, electron vortices, and wake Langmuir waves) with a strong wake wave in a collisionless plasma can be exploited in order to produce ultrashort electromagnetic pulses. The electromagnetic field of the nonlinear structure is partially reflected by the electron density modulations of the incident wake wave and a single-cycle high-intensity electromagnetic pulse is formed. Due to the Doppler effect the length of this pulse is much shorter than that of the nonlinear structure. This process is illustrated with two-dimensional particle-in-cell simulations. The considered laser-plasma interaction regimes can be achieved in present day experiments and can be used for plasma diagnostics.

Structure of random discrete spacetime

NASA Technical Reports Server (NTRS)

Brightwell, Graham; Gregory, Ruth

1991-01-01

The usual picture of spacetime consists of a continuous manifold, together with a metric of Lorentzian signature which imposes a causal structure on the spacetime. A model, first suggested by Bombelli et al., is considered in which spacetime consists of a discrete set of points taken at random from a manifold, with only the causal structure on this set remaining. This structure constitutes a partially ordered set (or poset). Working from the poset alone, it is shown how to construct a metric on the space which closely approximates the metric on the original spacetime manifold, how to define the effective dimension of the spacetime, and how such quantities may depend on the scale of measurement. Possible desirable features of the model are discussed.

The structure of random discrete spacetime

NASA Technical Reports Server (NTRS)

Brightwell, Graham; Gregory, Ruth

1990-01-01

The usual picture of spacetime consists of a continuous manifold, together with a metric of Lorentzian signature which imposes a causal structure on the spacetime. A model, first suggested by Bombelli et al., is considered in which spacetime consists of a discrete set of points taken at random from a manifold, with only the causal structure on this set remaining. This structure constitutes a partially ordered set (or poset). Working from the poset alone, it is shown how to construct a metric on the space which closely approximates the metric on the original spacetime manifold, how to define the effective dimension of the spacetime, and how such quantities may depend on the scale of measurement. Possible desirable features of the model are discussed.

A phase width for CaGaSn. Crystal structure of mixed intermetallic Ca{sub 4}Ga{sub 4+x}Sn{sub 4−x} and SmGa{sub x}Sn{sub 3−x}, stability, geometry and electronic structure

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

Tillard, Monique, E-mail: mtillard@univ-montp2.fr

X-ray single-crystal structure has been established for new compositions in intermetallic systems of tin and gallium. Crystals were successfully obtained in alloys prepared from elements. The structure of SmGaSn{sub 2} (cubic Pm3̄m, a=4.5778(8) Å, Z=1, R1=0.012) is described with atomic disorder at all Sn/Ga positions and the structure of Ca{sub 4}Ga{sub 4.9}Sn{sub 3.1} (hexagonal, P6{sub 3}/mmc, a=4.2233(9), c=17.601(7) Å, Z=1, R1=0.062) raises an interesting question about existence of a composition domain for CaGaSn. Finally, Ca{sub 4}Ga{sub 4.9}Sn{sub 3.1} should be considered as a particular composition of Ca{sub 4}Ga{sub 4+x}Sn{sub 4−x}, a compound assumed to exist in the range x ~more » 0−1. Partial atomic ordering characterizes the Sn/Ga puckered layers of hexagons whose geometries are analyzed and discussed comparatively with analogous arrangements in AlB{sub 2} related hexagonal compounds. The study is supported by rigid band model and DFT calculations performed for different experimental and hypothetic arrangements. - Graphical abstract: A phase width for Ca{sub 4}Ga{sub 4+x}Sn{sub 4−x} belonging to the hexagonal YPtAs structure-type. - Highlights: • Single crystals of mixed tin gallium ternary intermetallics were obtained. • Partial ordering at metal sites and phase width are evidenced for Ca{sub 4}Ga{sub 4+x}Sn{sub 4−x}. • Layer deviation to flatness is studied comparatively with related structures. • Geometry and stability analyses based on DFT calculations are provided.« less

Partial Reform Equilibrium in Russia: A Case Study of the Political Interests of and in the Russian Gas and Oil Industry

NASA Astrophysics Data System (ADS)

Everett, Rabekah

While several theories abound that attempt to explain the obstacles to democracy in Russia, Joel Hellman's partial reform equilibrium model is an institutional theory that illustrates how weak institutions, combined with an instrumentalist cultural approach to the law and authoritarian-minded leadership, allowed the struggle over interests to craft and determine the nature of Russia's political structure. This thesis builds on the work of Hellman by using the partial reform theory to understand the evolution of interest infiltration and their impact on the formation of policies and institutions in favour of the elites or winners from 2004 to the present time period that allow them to wield law as a political weapon. The hypothesis posits that through their vested interests in state politics, the political and economic elites of the oil and gas industry have successfully stalled reform in Russia resulting in partial reform equilibrium. This is illustrated in a case study that was designed to collect the names, backgrounds, and social networks of gas and oil executives in order to determine how many of them have a history of, or are currently working as, ministers in the government or representatives in the Federation Council. The objective being to measure the degree to which gas and oil interests are present in government decision-making and conversely, the degree to which the government is present in the gas and oil industry. The thesis stresses the importance of institutional structure in determining Russia's political evolution, and uses vested interests as a primary source of structural institutional change, while also stressing on the social and international implications of this evolution.

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.

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.

Ordered CdSe nanoparticles within self-assembled block copolymer domains on surfaces.

PubMed

Zou, Shan; Hong, Rui; Emrick, Todd; Walker, Gilbert C

2007-02-13

Hierarchical, high-density, ordered patterns were fabricated on Si substrates by self-assembly of CdSe nanoparticles within approximately 20-nm-thick diblock copolymer films in a controlled manner. Surface-modified CdSe nanoparticles formed well-defined structures within microphase-separated polystyrene-b-poly(2-vinylpyridine) (PS-b-P2VP) domains. Trioctylphosphine oxide (TOPO)-coated CdSe nanoparticles were incorporated into PS domains and polyethylene glycol-coated CdSe nanoparticles were located primarily in the P2VP domains. Nearly close-packed CdSe nanoparticles were clearly identified within the highly ordered patterns on Si substrates by scanning electron microscopy (SEM). Contact angle measurements together with SEM results indicate that TOPO-CdSe nanoparticles were partially placed at the air/copolymer interface.

A schema-based model of situation awareness: Implications for measuring situation awareness

NASA Technical Reports Server (NTRS)

Fracker, Martin L.

1988-01-01

Measures of pilot situation awareness (SA) are needed in order to know whether new concepts in display design help pilots keep track of rapidly changing tactical situations. In order to measure SA, a theory of situation assessment is needed. Such a theory is summarized, encompassing both a definition of SA and a model of situation assessment. SA is defined as the pilot's knowledge about a zone of interest at a given level of abstraction. Pilots develop this knowledge by sampling data from the environment and matching the sampled data to knowledge structures stored in long-term memory. Matched knowledge structures then provide the pilot's assessment of the situation and serve to guide his attention. A number of cognitive biases that result from the knowledge matching process are discussed, as are implications for partial report measures of situation awareness.

Physics in ordered and disordered colloidal matter composed of poly(N-isopropylacrylamide) microgel particles.

PubMed

Yunker, Peter J; Chen, Ke; Gratale, Matthew D; Lohr, Matthew A; Still, Tim; Yodh, A G

2014-05-01

This review collects and describes experiments that employ colloidal suspensions to probe physics in ordered and disordered solids and related complex fluids. The unifying feature of this body of work is its clever usage of poly(N-isopropylacrylamide) (PNIPAM) microgel particles. These temperature-sensitive colloidal particles provide experimenters with a 'knob' for in situ control of particle size, particle interaction and particle packing fraction that, in turn, influence the structural and dynamical behavior of the complex fluids and solids. A brief summary of PNIPAM particle synthesis and properties is given, followed by a synopsis of current activity in the field. The latter discussion describes a variety of soft matter investigations including those that explore formation and melting of crystals and clusters, and those that probe structure, rearrangement and rheology of disordered (jammed/glassy) and partially ordered matter. The review, therefore, provides a snapshot of a broad range of physics phenomenology which benefits from the unique properties of responsive microgel particles.

Mediator-Dependent Transcriptional Activation by Estrogen Receptor Bound to Distal Enhancers

DTIC Science & Technology

2015-06-01

that the system was partially compromised due to the absence of suitable higher-order template structures. Indeed, very recent genome -wide studies... the human genome . Science 326(5950):289-293. 9. Malik S & Roeder RG (2003) Isolation and functional characterization of the TRAP/Mediator complex...cally distinct and essential role. A recent study in Drosophila has suggested that the MED26 require- ment is stage specific49. Thus, it remains unclear

Transformers: the changing phases of low-dimensional vanadium oxide bronzes.

PubMed

Marley, Peter M; Horrocks, Gregory A; Pelcher, Kate E; Banerjee, Sarbajit

2015-03-28

In this feature article, we explore the electronic and structural phase transformations of ternary vanadium oxides with the composition MxV2O5 where M is an intercalated cation. The periodic arrays of intercalated cations ordered along quasi-1D tunnels or layered between 2D sheets of the V2O5 framework induce partial reduction of the framework vanadium atoms giving rise to charge ordering patterns that are specific to the metal M and stoichiometry x. This periodic charge ordering makes these materials remarkably versatile platforms for studying electron correlation and underpins the manifestation of phenomena such as colossal metal-insulator transitions, quantized charge corrals, and superconductivity. We describe current mechanistic understanding of these emergent phenomena with a particular emphasis on the benefits derived from scaling these materials to nanostructured dimensions wherein precise ordering of cations can be obtained and phase relationships can be derived that are entirely inaccessible in the bulk. In particular, structural transformations induced by intercalation are dramatically accelerated due to the shorter diffusion path lengths at nanometer-sized dimensions, which cause a dramatic reduction of kinetic barriers to phase transformations and facilitate interconversion between the different frameworks. We conclude by summarizing numerous technological applications that have become feasible due to recent advances in controlling the structural chemistry and both electronic and structural phase transitions in these versatile frameworks.

Segmentation of knee MRI using structure enhanced local phase filtering

NASA Astrophysics Data System (ADS)

Lim, Mikhiel; Hacihaliloglu, Ilker

2016-03-01

The segmentation of bone surfaces from magnetic resonance imaging (MRI) data has applications in the quanti- tative measurement of knee osteoarthritis, surgery planning for patient specific total knee arthroplasty and its subsequent fabrication of artificial implants. However, due to the problems associated with MRI imaging such as low contrast between bone and surrounding tissues, noise, bias fields, and the partial volume effect, segmentation of bone surfaces continues to be a challenging operation. In this paper, a new framework is presented for the enhancement of knee MRI scans prior to segmentation in order to obtain high contrast bone images. During the first stage, a new contrast enhanced relative total variation (RTV) regularization method is used in order to remove textural noise from the bone structures and surrounding soft tissue interface. This salient bone edge information is further enhanced using a sparse gradient counting method based on L0 gradient minimization, which globally controls how many non-zero gradients are resulted in order to approximate prominent bone structures in a structure-sparsity-management manner. The last stage of the framework involves incorporation of local phase bone boundary information in order to provide an intensity invariant enhancement of contrast between the bone and surrounding soft tissue. The enhanced images are segmented using a fast random walker algorithm. Validation against expert segmentation was performed on 10 clinical knee MRI images, and achieved a mean dice similarity coefficient (DSC) of 0.975.

Intelligent driving in traffic systems with partial lane discipline

NASA Astrophysics Data System (ADS)

Assadi, Hamid; Emmerich, Heike

2013-04-01

It is a most common notion in traffic theory that driving in lanes and keeping lane changes to a minimum leads to smooth and laminar traffic flow, and hence to increased traffic capacity. On the other hand, there exist persistent vehicular traffic systems that are characterised by habitual disregarding of lane markings, and partial or complete loss of laminar traffic flow. Here, we explore the stability of such systems through a microscopic traffic flow model, where the degree of lane-discipline is taken as a variable, represented by the fraction of drivers that disregard lane markings completely. The results show that lane-free traffic may win over completely ordered traffic at high densities, and that partially ordered traffic leads to the poorest overall flow, while not considering the crash probability. Partial order in a lane-free system is similar to partial disorder in a lane-disciplined system in that both lead to decreased traffic capacity. This could explain the reason why standard enforcement methods, which rely on continuous increase of order, often fail to incur order to lane-free traffic systems. The results also provide an insight into the cooperative phenomena in open systems with self-driven particles.

Electronic structure of scandium-doped MgB2

NASA Astrophysics Data System (ADS)

de La Peña, Omar; Agrestini, Stefano

2005-03-01

Recently has been reported the synthesis of a new superconducting alloy based on MgB2, where Mg is partially substituted with Sc. In order to analyze the effect of Sc doping on the structural and superconducting properties of Mg1-xScxB2, we have performed a detailed study of the electronic structure for this new diboride. The calculations have been done using the first-principles LAPW method, within the supercell approach for modeling the doping. In this work we report results for the electronic band structure, Fermi surface, and density of states. The effect of the Sc-d orbitals on the structural and electronic properties of Mg1-xScxB2 is analyzed. Increasing the Sc concentration (x) the σ-band is gradually filled, because Sc have one valence electron more than Mg. Interestingly, the analysis of the band structure shows that even for ScB2 the top of the σ-band remain above the Fermi level, nevertheless the σ-band presents high dispersion and has an important contribution of d states. In this way, in addition to the band filling effect, Sc doping gradually reduces the two-dimensional character of the σ- band in Mg1-xScxB2 as a result of increasing the sp(B)-d(Sc) hybridization. This research was partially supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant. No. 43830-F

Ordering kinetics in the long-period superlattice alloy Cu0.79 Pd0.21

NASA Astrophysics Data System (ADS)

Wang, X.; Mainville, J.; Ludwig, K.; Flament, X.; Finel, A.; Caudron, R.

2005-07-01

The kinetics of long-period superlattice (LPS) formation from the disordered state has been examined in a Cu0.79Pd0.21 alloy that exhibits a one-dimensional LPS ordered state. Time-resolved x-ray scattering shows that, following a rapid temperature quench from the disordered state into the LPS region of the phase diagram, the satellite peaks initially grow more quickly than do the central integer-order superlattice peaks. During this process, the satellite peak position, which is inversely related to the average modulation wavelength 2M , initially decreases rapidly, then reaches a minimum and relaxes slowly back toward its new equilibrium position. In the later stages of the LPS formation process, the satellite and central integer-order superlattice peaks narrow in a manner consistent with t1/2 domain coarsening. A simple stochastic model of the partially ordered structure was developed to better understand the relationships between peak widths.

Two-stage ordering processes under annealing of Sr submonolayers on Mo(1 1 2)

NASA Astrophysics Data System (ADS)

Fedorus, A.; Godzik, G.; Naumovets, A.; Pfnür, H.

2004-09-01

Using LEED as technique of investigation, the evolution of geometrical order in the system Sr/Mo(1 1 2) was studied after annealing at temperatures between 100 and 900 K. Two stages of ordering were found for the chain-like structures p(8 × 1) and p(5 × 1). Partial ordering occurred already at the base adsorption temperature (90 K) with slight improvement after annealing to temperatures around 200 K. The full equilibration of the layers, however, was found to happen only at high annealing temperatures (ranging between 500 and 600 K, depending on coverage). Correlating these data with the highly anisotropic diffusivity known for Sr overlayers on Mo(1 1 2), we assume that the low-temperature ordering sets in via a kink-like diffusion of adsorbate chains essentially along the substrate troughs, whereas in the high-temperature step, diffusion across the troughs is most important.

A Performance Comparison of the Parallel Preconditioners for Iterative Methods for Large Sparse Linear Systems Arising from Partial Differential Equations on Structured Grids

NASA Astrophysics Data System (ADS)

Ma, Sangback

In this paper we compare various parallel preconditioners such as Point-SSOR (Symmetric Successive OverRelaxation), ILU(0) (Incomplete LU) in the Wavefront ordering, ILU(0) in the Multi-color ordering, Multi-Color Block SOR (Successive OverRelaxation), SPAI (SParse Approximate Inverse) and pARMS (Parallel Algebraic Recursive Multilevel Solver) for solving large sparse linear systems arising from two-dimensional PDE (Partial Differential Equation)s on structured grids. Point-SSOR is well-known, and ILU(0) is one of the most popular preconditioner, but it is inherently serial. ILU(0) in the Wavefront ordering maximizes the parallelism in the natural order, but the lengths of the wave-fronts are often nonuniform. ILU(0) in the Multi-color ordering is a simple way of achieving a parallelism of the order N, where N is the order of the matrix, but its convergence rate often deteriorates as compared to that of natural ordering. We have chosen the Multi-Color Block SOR preconditioner combined with direct sparse matrix solver, since for the Laplacian matrix the SOR method is known to have a nondeteriorating rate of convergence when used with the Multi-Color ordering. By using block version we expect to minimize the interprocessor communications. SPAI computes the sparse approximate inverse directly by least squares method. Finally, ARMS is a preconditioner recursively exploiting the concept of independent sets and pARMS is the parallel version of ARMS. Experiments were conducted for the Finite Difference and Finite Element discretizations of five two-dimensional PDEs with large meshsizes up to a million on an IBM p595 machine with distributed memory. Our matrices are real positive, i. e., their real parts of the eigenvalues are positive. We have used GMRES(m) as our outer iterative method, so that the convergence of GMRES(m) for our test matrices are mathematically guaranteed. Interprocessor communications were done using MPI (Message Passing Interface) primitives. The results show that in general ILU(0) in the Multi-Color ordering ahd ILU(0) in the Wavefront ordering outperform the other methods but for symmetric and nearly symmetric 5-point matrices Multi-Color Block SOR gives the best performance, except for a few cases with a small number of processors.

Interval-Valued Rank in Finite Ordered Sets

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

Joslyn, Cliff; Pogel, Alex; Purvine, Emilie

We consider the concept of rank as a measure of the vertical levels and positions of elements of partially ordered sets (posets). We are motivated by the need for algorithmic measures on large, real-world hierarchically-structured data objects like the semantic hierarchies of ontolog- ical databases. These rarely satisfy the strong property of gradedness, which is required for traditional rank functions to exist. Representing such semantic hierarchies as finite, bounded posets, we recognize the duality of ordered structures to motivate rank functions which respect verticality both from the bottom and from the top. Our rank functions are thus interval-valued, and alwaysmore » exist, even for non-graded posets, providing order homomorphisms to an interval order on the interval-valued ranks. The concept of rank width arises naturally, allowing us to identify the poset region with point-valued width as its longest graded portion (which we call the “spindle”). A standard interval rank function is naturally motivated both in terms of its extremality and on pragmatic grounds. Its properties are examined, including the relation- ship to traditional grading and rank functions, and methods to assess comparisons of standard interval-valued ranks.« less

A new reduced-order observer for the synchronization of nonlinear chaotic systems: An application to secure communications

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

Castro-Ramírez, Joel, E-mail: ingcastro.7@gmail.com; Martínez-Guerra, Rafael, E-mail: rguerra@ctrl.cinvestav.mx; Cruz-Victoria, Juan Crescenciano, E-mail: juancrescenciano.cruz@uptlax.edu.mx

2015-10-15

This paper deals with the master-slave synchronization scheme for partially known nonlinear chaotic systems, where the unknown dynamics is considered as the master system and we propose the slave system structure which estimates the unknown states. It introduced a new reduced order observer, using the concept of Algebraic Observability; we applied the results to a Sundarapandian chaotic system, and by means of some numerical simulations we show the effectiveness of the suggested approach. Finally, the proposed observer is utilized for encryption, where encryption key is the master system and decryption key is the slave system.

Mechanism of insulin fibrillation: the structure of insulin under amyloidogenic conditions resembles a protein-folding intermediate.

PubMed

Hua, Qing-xin; Weiss, Michael A

2004-05-14

Insulin undergoes aggregation-coupled misfolding to form a cross-beta assembly. Such fibrillation has long complicated its manufacture and use in the therapy of diabetes mellitus. Of interest as a model for disease-associated amyloids, insulin fibrillation is proposed to occur via partial unfolding of a monomeric intermediate. Here, we describe the solution structure of human insulin under amyloidogenic conditions (pH 2.4 and 60 degrees C). Use of an enhanced sensitivity cryogenic probe at high magnetic field avoids onset of fibrillation during spectral acquisition. A novel partial fold is observed in which the N-terminal segments of the A- and B-chains detach from the core. Unfolding of the N-terminal alpha-helix of the A-chain exposes a hydrophobic surface formed by native-like packing of the remaining alpha-helices. The C-terminal segment of the B-chain, although not well ordered, remains tethered to this partial helical core. We propose that detachment of N-terminal segments makes possible aberrant protein-protein interactions in an amyloidogenic nucleus. Non-cooperative unfolding of the N-terminal A-chain alpha-helix resembles that observed in models of proinsulin folding intermediates and foreshadows the extensive alpha --> beta transition characteristic of mature fibrils.

The convergence of the order sequence and the solution function sequence on fractional partial differential equation

NASA Astrophysics Data System (ADS)

Rusyaman, E.; Parmikanti, K.; Chaerani, D.; Asefan; Irianingsih, I.

2018-03-01

One of the application of fractional ordinary differential equation is related to the viscoelasticity, i.e., a correlation between the viscosity of fluids and the elasticity of solids. If the solution function develops into function with two or more variables, then its differential equation must be changed into fractional partial differential equation. As the preliminary study for two variables viscoelasticity problem, this paper discusses about convergence analysis of function sequence which is the solution of the homogenous fractional partial differential equation. The method used to solve the problem is Homotopy Analysis Method. The results show that if given two real number sequences (αn) and (βn) which converge to α and β respectively, then the solution function sequences of fractional partial differential equation with order (αn, βn) will also converge to the solution function of fractional partial differential equation with order (α, β).

Constructing general partial differential equations using polynomial and neural networks.

PubMed

Zjavka, Ladislav; Pedrycz, Witold

2016-01-01

Sum fraction terms can approximate multi-variable functions on the basis of discrete observations, replacing a partial differential equation definition with polynomial elementary data relation descriptions. Artificial neural networks commonly transform the weighted sum of inputs to describe overall similarity relationships of trained and new testing input patterns. Differential polynomial neural networks form a new class of neural networks, which construct and solve an unknown general partial differential equation of a function of interest with selected substitution relative terms using non-linear multi-variable composite polynomials. The layers of the network generate simple and composite relative substitution terms whose convergent series combinations can describe partial dependent derivative changes of the input variables. This regression is based on trained generalized partial derivative data relations, decomposed into a multi-layer polynomial network structure. The sigmoidal function, commonly used as a nonlinear activation of artificial neurons, may transform some polynomial items together with the parameters with the aim to improve the polynomial derivative term series ability to approximate complicated periodic functions, as simple low order polynomials are not able to fully make up for the complete cycles. The similarity analysis facilitates substitutions for differential equations or can form dimensional units from data samples to describe real-world problems. Copyright © 2015 Elsevier Ltd. All rights reserved.

Soft ferromagnetism in mixed valence Sr(1-x)La(x)Ti(0.5)Mn(0.5)O₃ perovskites.

PubMed

Qasim, Ilyas; Blanchard, Peter E R; Kennedy, Brendan J; Ling, Chris D; Jang, Ling-Yun; Kamiyama, Takashi; Miao, Ping; Torii, Shuki

2014-05-14

The structural, magnetic and electrical properties of the mixed Ti-Mn oxides Sr(1-x)La(x)Ti(0.5)Mn(0.5)O3 (0 ≤ x ≤ 0.5) are reported. At room temperature the oxides have a cubic structure in space group Pm3m for x ≤ 0.25 and rhombohedral in R3c for 0.3 ≤ x ≤ 0.50. X-ray absorption spectroscopic measurements demonstrate the addition of La(3+) is compensated by the partial reduction of Mn(4+) to Mn(3+). Variable temperature neutron diffraction measurements show that cooling Sr(0.6)La(0.4)Ti(0.5)Mn(0.5)O3 results in a first order transition from rhombohedra to an orthorhombic structure in Imma. Complex magnetic behaviour is observed. The magnetic behaviour of the mixed valent (Mn(3+/4+)) examples is dominated by ferromagnetic interactions, although cation disorder frustrates long range magnetic ordering.

[Structural characterization of Astragalus polysaccharides using partial acid hydrolysis-hydrophilic interaction liquid chromatography-mass spectrometry].

PubMed

Liang, Tu; Fu, Qing; Xin, Huaxia; Li, Fangbing; Jin, Yu; Liang, Xinmiao

2014-12-01

Water-soluble polysaccharides from traditional Chinese medicine (TCM) have properties of broad-spectrum treatment and low toxicity, making them as important components in natural medicines and health products. In order to solve the problem of polysaccharides characterization caused by their complex structures, a "bottom-up" approach was developed to complete the characterization of polysaccharides from Astragalus. Firstly, Astragalus pieces were extracted with hot water and then were precipitated by ethanol to obtain Astragalus polysaccharides. Secondly, a partial acid hydrolysis method was carried out and the effects of time, acid concentration and temperature on hydrolysis were investigated. The degree of hydrolysis increased along with the increase of hydrolysis time and acid concentration. The temperature played a great role in the hydrolysis process. No hydrolysis of the polysaccharides occurred at low temperature, while the polysaccharides were almost hydrolyzed to monosaccharide at high temperature. Under the optimum hydrolysis conditions (4 h, 1.5 mol/L trifluoroacetic acid, and 80 °C), Astragalus polysaccharides were hydrolyzed to characteristic oligosaccharide fragments. At last, a hydrophilic liquid chromatography-mass spectrometry method was used for the separation and structural characterization of the polysaccharide hydrolysates. The results showed that the resulting polysaccharides were mainly 1--> 4 linear glucan, and gluco-oligosaccharides with the degrees of polymerization (DP) of 4 - 11 were obtained after partial acid hydrolysis. The significance of this study is that it is the guidance for the characterization of other TCM polysaccharides.

First-principles theory of cation- and intercalation-ordering in Li_xCoO_2

NASA Astrophysics Data System (ADS)

Wolverton, C.; Zunger, Alex

1998-03-01

Using a combination of first-principles total energies, a cluster expansion technique, and Monte Carlo simulations, we present a first-principles theory which can predict both cation- and intercalation-ordering patterns at both zero and finite temperatures, and can provide first-principles predictions of battery voltages of Li_xCoO_2/Li cells. The classes of ordering problems that we study are the following: (i) The LiMO2 oxides (M=3d metal) form a series of structures based on an octahedrally-coordinated network with anions (O) on one fcc sublattice and cations (Li and M) on the other, leading to Li/Co ordering in LiCoO2 (x=1). We find the ground state is the CuPt or (111)-layered cation arrangment, in agreement with the observed structure. (ii) In battery applications, Li is (de)intercalated from the compound, creating a vacancy (denoted Box) that can be positioned in different lattice locations; Thus, Box/Co ordering in BoxCoO2 (x=0) is also of interest. We find the ground state for BoxCoO2 is also a (111)-layered structure, although a different stacking sequence (AAA) of close-packed layers is preferred. (iii) The vacancies left behind by Li extraction can form ordered vacancy compounds in partially de-lithiated Li_xCoO_2, leading to a Box/Li ordering problem (0<=x<=1). Our calculations agree with the observed voltage profiles in these systems, and predict the existence of new intercalation-ordered compounds. Supported by BES/OER/DMS under contract DE-AC36-83CH10093.

Ordering policies of a deteriorating item in an EOQ model with backorder under two-level partial trade credit

NASA Astrophysics Data System (ADS)

Molamohamadi, Zohreh; Arshizadeh, Rahman; Ismail, Napsiah

2015-05-01

In the classical inventory model, it was assumed that the retailer must settle the accounts of the purchased items as soon as they are received. In practice, however, the supplier usually offers a full or partial delay period to the retailer to pay for the amount of the purchasing costs. In the partial trade credit contract, which is mostly applied to avoid non-payment risks, the retailer must pay for a portion of the purchased goods at the time of ordering and may delay settling the rest until the end of the predefined agreed upon period, so-called credit period. This paper assumes a two-level partial trade credit where both supplier and retailer offer a partial trade credit to their downstream members. The objective here is to determine the retailer's ordering policy of a deteriorating item by formulating his economic order quantity (EOQ) inventory system with backorder as a cost minimization problem. The sensitivity of the variables on different parameters has been also analyzed by applying numerical examples.

Rietveld refinement of the crystal structures of Rb2 XSi5O12 (X = Ni, Mn).

PubMed

Bell, Anthony M T; Henderson, C Michael B

2016-02-01

The synthetic leucite silicate framework mineral analogues Rb2 XSi5O12 {X = Ni [dirubidium nickel(II) penta-silicate] and Mn [dirubidium manganese(II) penta-silicate]} have been prepared by high-temperature solid-state synthesis. The results of Rietveld refinements, using X-ray powder diffraction data collected using Cu Kα X-rays, show that the title compounds crystallize in the space group Pbca and adopt the cation-ordered structure of Cs2CdSi5O12 and other leucites. The structures consist of tetra-hedral SiO4 and XO4 units sharing corners to form a partially substituted silicate framework. Extraframework Rb(+) cations sit in channels in the framework. All atoms occupy the 8c general position for this space group. In these refined structures, silicon and X atoms are ordered onto separate tetra-hedrally coordinated sites (T-sites). However, the Ni displacement parameter and the Ni-O bond lengths suggest that for the X = Ni sample, there may actually be some T-site cation disorder.

Rietveld refinement of the crystal structures of Rb2 XSi5O12 (X = Ni, Mn)

PubMed Central

Bell, Anthony M. T.; Henderson, C. Michael B.

2016-01-01

The synthetic leucite silicate framework mineral analogues Rb2 XSi5O12 {X = Ni [dirubidium nickel(II) penta­silicate] and Mn [dirubidium manganese(II) penta­silicate]} have been prepared by high-temperature solid-state synthesis. The results of Rietveld refinements, using X-ray powder diffraction data collected using Cu Kα X-rays, show that the title compounds crystallize in the space group Pbca and adopt the cation-ordered structure of Cs2CdSi5O12 and other leucites. The structures consist of tetra­hedral SiO4 and XO4 units sharing corners to form a partially substituted silicate framework. Extraframework Rb+ cations sit in channels in the framework. All atoms occupy the 8c general position for this space group. In these refined structures, silicon and X atoms are ordered onto separate tetra­hedrally coordinated sites (T-sites). However, the Ni displacement parameter and the Ni—O bond lengths suggest that for the X = Ni sample, there may actually be some T-site cation disorder. PMID:26958399

Cross-Validation of the Implementation Leadership Scale (ILS) in Child Welfare Service Organizations.

PubMed

Finn, Natalie K; Torres, Elisa M; Ehrhart, Mark G; Roesch, Scott C; Aarons, Gregory A

2016-08-01

The Implementation Leadership Scale (ILS) is a brief, pragmatic, and efficient measure that can be used for research or organizational development to assess leader behaviors and actions that actively support effective implementation of evidence-based practices (EBPs). The ILS was originally validated with mental health clinicians. This study validates the ILS factor structure with providers in community-based organizations (CBOs) providing child welfare services. Participants were 214 service providers working in 12 CBOs that provide child welfare services. All participants completed the ILS, reporting on their immediate supervisor. Confirmatory factor analyses were conducted to examine the factor structure of the ILS. Internal consistency reliability and measurement invariance were also examined. Confirmatory factor analyses showed acceptable fit to the hypothesized first- and second-order factor structure. Internal consistency reliability was strong and there was partial measurement invariance for the first-order factor structure when comparing child welfare and mental health samples. The results support the use of the ILS to assess leadership for implementation of EBPs in child welfare organizations. © The Author(s) 2016.

Unidimensional factor models imply weaker partial correlations than zero-order correlations.

PubMed

van Bork, Riet; Grasman, Raoul P P P; Waldorp, Lourens J

2018-06-01

In this paper we present a new implication of the unidimensional factor model. We prove that the partial correlation between two observed variables that load on one factor given any subset of other observed variables that load on this factor lies between zero and the zero-order correlation between these two observed variables. We implement this result in an empirical bootstrap test that rejects the unidimensional factor model when partial correlations are identified that are either stronger than the zero-order correlation or have a different sign than the zero-order correlation. We demonstrate the use of the test in an empirical data example with data consisting of fourteen items that measure extraversion.

Evaluation of analytical performance based on partial order methodology.

PubMed

Carlsen, Lars; Bruggemann, Rainer; Kenessova, Olga; Erzhigitov, Erkin

2015-01-01

Classical measurements of performances are typically based on linear scales. However, in analytical chemistry a simple scale may be not sufficient to analyze the analytical performance appropriately. Here partial order methodology can be helpful. Within the context described here, partial order analysis can be seen as an ordinal analysis of data matrices, especially to simplify the relative comparisons of objects due to their data profile (the ordered set of values an object have). Hence, partial order methodology offers a unique possibility to evaluate analytical performance. In the present data as, e.g., provided by the laboratories through interlaboratory comparisons or proficiency testings is used as an illustrative example. However, the presented scheme is likewise applicable for comparison of analytical methods or simply as a tool for optimization of an analytical method. The methodology can be applied without presumptions or pretreatment of the analytical data provided in order to evaluate the analytical performance taking into account all indicators simultaneously and thus elucidating a "distance" from the true value. In the present illustrative example it is assumed that the laboratories analyze a given sample several times and subsequently report the mean value, the standard deviation and the skewness, which simultaneously are used for the evaluation of the analytical performance. The analyses lead to information concerning (1) a partial ordering of the laboratories, subsequently, (2) a "distance" to the Reference laboratory and (3) a classification due to the concept of "peculiar points". Copyright © 2014 Elsevier B.V. All rights reserved.

75 FR 59742 - Public Land Order No. 7752; Partial Revocation of a Light Station Reservation; Washington

Federal Register 2010, 2011, 2012, 2013, 2014

2010-09-28

... DEPARTMENT OF THE INTERIOR Bureau of Land Management [LLOR-936000-L14300000-FQ0000; HAG-09-0002; WAOR-22197 K] Public Land Order No. 7752; Partial Revocation of a Light Station Reservation; Washington...: The reservation of public land for the Lime Kiln Light Station created by an Executive Order dated...

Dynamo Tests for Stratification Below the Core-Mantle Boundary

NASA Astrophysics Data System (ADS)

Olson, P.; Landeau, M.

2017-12-01

Evidence from seismology, mineral physics, and core dynamics points to a layer with an overall stable stratification in the Earth's outer core, possibly thermal in origin, extending below the core-mantle boundary (CMB) for several hundred kilometers. In contrast, energetic deep mantle convection with elevated heat flux implies locally unstable thermal stratification below the CMB in places, consistent with interpretations of non-dipole geomagnetic field behavior that favor upwelling flows below the CMB. Here, we model the structure of convection and magnetic fields in the core using numerical dynamos with laterally heterogeneous boundary heat flux in order to rationalize this conflicting evidence. Strongly heterogeneous boundary heat flux generates localized convection beneath the CMB that coexists with an overall stable stratification there. Partially stratified dynamos have distinctive time average magnetic field structures. Without stratification or with stratification confined to a thin layer, the octupole component is small and the CMB magnetic field structure includes polar intensity minima. With more extensive stratification, the octupole component is large and the magnetic field structure includes intense patches or high intensity lobes in the polar regions. Comparisons with the time-averaged geomagnetic field are generally favorable for partial stratification in a thin layer but unfavorable for stratification in a thick layer beneath the CMB.

Imaging of dental material by polarization-sensitive optical coherence tomography

NASA Astrophysics Data System (ADS)

Dichtl, Sabine; Baumgartner, Angela; Hitzenberger, Christoph K.; Moritz, Andreas; Wernisch, Johann; Robl, Barbara; Sattmann, Harald; Leitgeb, Rainer; Sperr, Wolfgang; Fercher, Adolf F.

1999-05-01

Partial coherence interferometry (PCI) and optical coherence tomography (OCT) are noninvasive and noncontact techniques for high precision biometry and for obtaining cross- sectional images of biologic structures. OCT was initially introduced to depict the transparent tissue of the eye. It is based on interferometry employing the partial coherence properties of a light source with high spatial coherence ut short coherence length to image structures with a resolution of the order of a few microns. Recently this technique has been modified for cross section al imaging of dental and periodontal tissues. In vitro and in vivo OCT images have been recorded, which distinguish enamel, cemento and dentin structures and provide detailed structural information on clinical abnormalities. In contrast to convention OCT, where the magnitude of backscattered light as a function of depth is imaged, polarization sensitive OCT uses backscattered light to image the magnitude of the birefringence in the sample as a function of depth. First polarization sensitive OCT recordings show, that changes in the mineralization status of enamel or dentin caused by caries or non-caries lesions can result in changes of the polarization state of the light backscattered by dental material. Therefore polarization sensitive OCT might provide a new diagnostic imaging modality in clinical and research dentistry.

Study of atomic structure of liquid Hg-In alloys using ab-initio molecular dynamics

NASA Astrophysics Data System (ADS)

Sharma, Nalini; Thakur, Anil; Ahluwalia, P. K.

2015-05-01

Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-In alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Five liquid Hg-In mixtures (Hg10In90, Hg30In70, Hg50In50, Hg70In30 and Hg90In10) at 299K are considered. The radial distribution function g(r) and structure factor S(q) of considered alloys are compared with respective experimental results for liquid Hg (l-Hg) and (l-In). The radial distribution function g(r) shows the presence of short range order in the systems considered. Smooth curves of Bhatia-Thornton partial structure factors factor shows the presence of liquid state in the considered alloys.

Pressure-induced structural transition in chalcopyrite ZnSiP2

NASA Astrophysics Data System (ADS)

Bhadram, Venkata S.; Krishna, Lakshmi; Toberer, Eric S.; Hrubiak, Rostislav; Greenberg, Eran; Prakapenka, Vitali B.; Strobel, Timothy A.

2017-05-01

The pressure-dependent phase behavior of semiconducting chalcopyrite ZnSiP2 was studied up to 30 GPa using in situ X-ray diffraction and Raman spectroscopy in a diamond-anvil cell. A structural phase transition to the rock salt type structure was observed between 27 and 30 GPa, which is accompanied by soft phonon mode behavior and simultaneous loss of Raman signal and optical transmission through the sample. The high-pressure rock salt type phase possesses cationic disorder as evident from broad features in the X-ray diffraction patterns. The behavior of the low-frequency Raman modes during compression establishes a two-stage, order-disorder phase transition mechanism. The phase transition is partially reversible, and the parent chalcopyrite structure coexists with an amorphous phase upon slow decompression to ambient conditions.

Nonlinear model of a rotating hub-beams structure: Equations of motion

NASA Astrophysics Data System (ADS)

Warminski, Jerzy

2018-01-01

Dynamics of a rotating structure composed of a rigid hub and flexible beams is presented in the paper. A nonlinear model of a beam takes into account bending, extension and nonlinear curvature. The influence of geometric nonlinearity and nonconstant angular velocity on dynamics of the rotating structure is presented. The exact equations of motion and associated boundary conditions are derived on the basis of the Hamilton's principle. The simplification of the exact nonlinear mathematical model is proposed taking into account the second order approximation. The reduced partial differential equations of motion together with associated boundary conditions can be used to study natural or forced vibrations of a rotating structure considering constant or nonconstant angular speed of a rigid hub and an arbitrary number of flexible blades.

Magnetocaloric effect in amorphous and partially crystallized Fe{sub 40}Ni{sub 38}Mo{sub 4}B{sub 18} alloys

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

Thanveer, T.; Thomas, S., E-mail: senoythomas@gmail.com; Ramanujan, R. V.

A study of magnetocaloric effect in amorphous and partially crystallized Fe{sub 40}Ni{sub 38}Mo{sub 4}B{sub 18} alloys is reported. Amorphous Fe{sub 40}Ni{sub 38}Mo{sub 4}B{sub 18}, near its magnetic ordering temperature (600 K) showed a magnetic entropy change ΔS{sub M} of 1.1 J/KgK and a relative cooling power of 36 J/Kg in a field change of 10 kOe. Amorphous samples were partially crystallized by annealing at 700 K at different time intervals. Partially crystallized samples showed two distinct magnetic ordering temperature, one corresponding to the precipitated FeNi nanocrystals and the other one corresponding to the boron rich amorphous matrix. Magnetic ordering temperaturemore » of the residual amorphous matrix got shifted to the lower temperatures on increasing the annealing duration. Partially crystallised samples showed a magnetic entropy change of about 0.27 J/kgK near the magnetic ordering temperature of the amorphous matrix (540 K) in a field change of 10 kOe. The decrease in ΔS{sub M} on partial crystallisation is attributed to the biphasic magnetic nature of the sample.« less

Cell wall teichoic acids of actinomycetes of three genera of the order actinomycetales.

PubMed

Streshinskaya, G M; Shashkov, A S; Usov, A I; Evtushenko, L I; Naumova, I B

2002-07-01

The structures of cell wall teichoic acids of the members of newly recognized genera of the order Actinomycetales were studied. Planotetraspora mira VKM Ac-2000T contains two types of teichoic acids: 2,3-poly(glycerol phosphate) substituted with alpha-D-Galp at C-1 of glycerol and 1,3-poly(glycerol phosphate) substituted with alpha-L-Rhap at OH-2 of glycerol (60%). Herbidospora cretacea VKM Ac-1997T contains the chains of 1,3-poly(glycerol phosphate) partially substituted with alpha-D-Galp and alpha-D-GalpNAc at C-2 of glycerol. The majority of alpha-D-galactopyranosyl residues are substituted at OH-3 with a sulfate. The aforementioned teichoic acids have not been found in bacteria thus far. Actinocorallia herbida VKM Ac-1994T contains poly(galactosylglycerol phosphate), with the beta-Galp-(1-->2)-Gro-P repeating units being linked via the phosphodiester bonds between the OH-3 of glycerol and OH-6 of galactose. Earlier, this structure was found in the cell wall of Actinomadura madura. The polymer structures were determined by chemical analysis and using 13C-NMR spectroscopy. The results show that teichoic acids are widespread in the order Actinomycetales.

Preparation, Crystal Structure, Dielectric Properties, and Magnetic Behavior of Ba 2Fe 2Ti 4O 13

NASA Astrophysics Data System (ADS)

Vanderah, T. A.; Huang, Q.; Wong-Ng, W.; Chakoumakos, B. C.; Goldfarb, R. B.; Geyer, R. G.; Baker-Jarvis, J.; Roth, R. S.; Santoro, A.

1995-11-01

The preparation, crystal structure, dielectric properties, and magnetic behavior of the new compound Ba2Fe2Ti4O13 are reported. Structural studies carried out by single-crystal X-ray diffraction and neutron powder diffraction show that this phase is isostructural with K2Ti6O13 and Ba2ZnTi5O13 (C2/m (No. 12); a = 15.216(1), b = 3.8979(3), c = 9.1350(6) Å, β = 98.460(7)°; V = 535.90(8) Å3; Z = 2). The cations Fe3+ and Ti4+ are partially ordered among distorted octahedral sites with Ba2+ occupying eleven-coordinated polyhedra. Ba2Fe2Ti4O13 exhibits TE0 resonance near 10 GHz with a dielectric constant of ∼28 and a dielectric loss tangent of 2 × 10-3. The compound displays complex paramagnetic behavior with marked field dependence; the magnetization at 80 kA/m is several orders of magnitude smaller than that of most ferrites. Spin-glass effects have not been observed; however, weak collective interactions are clearly present. No magnetic ordering has been detected by neutron diffraction down to 13 K.

The Manifest Association Structure of the Single-Factor Model: Insights from Partial Correlations

ERIC Educational Resources Information Center

Salgueiro, Maria de Fatima; Smith, Peter W. F.; McDonald, John W.

2008-01-01

The association structure between manifest variables arising from the single-factor model is investigated using partial correlations. The additional insights to the practitioner provided by partial correlations for detecting a single-factor model are discussed. The parameter space for the partial correlations is presented, as are the patterns of…

Hamiltonian surface charges using external sources

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

Troessaert, Cédric, E-mail: troessaert@cecs.cl

2016-05-15

In this work, we interpret part of the boundary conditions as external sources in order to partially solve the integrability problem present in the computation of surface charges associated to gauge symmetries in the hamiltonian formalism. We start by describing the hamiltonian structure of external symmetries preserving the action up to a transformation of the external sources of the theory. We then extend these results to the computation of surface charges for field theories with non-trivial boundary conditions.

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.

A method for solution of the Euler-Bernoulli beam equation in flexible-link robotic systems

NASA Technical Reports Server (NTRS)

Tzes, Anthony P.; Yurkovich, Stephen; Langer, F. Dieter

1989-01-01

An efficient numerical method for solving the partial differential equation (PDE) governing the flexible manipulator control dynamics is presented. A finite-dimensional model of the equation is obtained through discretization in both time and space coordinates by using finite-difference approximations to the PDE. An expert program written in the Macsyma symbolic language is utilized in order to embed the boundary conditions into the program, accounting for a mass carried at the tip of the manipulator. The advantages of the proposed algorithm are many, including the ability to (1) include any distributed actuation term in the partial differential equation, (2) provide distributed sensing of the beam displacement, (3) easily modify the boundary conditions through an expert program, and (4) modify the structure for running under a multiprocessor environment.

The π-Electron Delocalization in 2-Oxazolines Revisited: Quantification and Comparison with Its Analogue in Esters

PubMed Central

Fimberger, Martin; Luef, Klaus P.; Payerl, Claudia; Fischer, Roland C.; Stelzer, Franz; Kállay, Mihály; Wiesbrock, Frank

2015-01-01

The single crystal X-ray analysis of the ester-functionalized 2-oxazoline, methyl 3-(4,5-dihydrooxazol-2-yl)propanoate, revealed π-electron delocalization along the N–C–O segment in the 2-oxazoline pentacycle to significant extent, which is comparable to its counterpart along the O–C–O segment in the ester. Quantum chemical calculations based on the experimental X-ray geometry of the molecule supported the conjecture that the N–C–O segment has a delocalized electronic structure similar to an ester group. The calculated bond orders were 1.97 and 1.10 for the N=C and C–O bonds, and the computed partial charges for the nitrogen and oxygen atoms of −0.43 and −0.44 were almost identical. In the ester group, the bond orders were 1.94 and 1.18 for the C–O bonds, while the partial charges of the oxygen atom are −0.49 and −0.41, which demonstrates the similar electronic structure of the N–C–O and O–C–O segments. In 2-oxazolines, despite the higher electronegativity of the oxygen atom (compared to the nitrogen atom), the charges of the hetero atoms oxygen and nitrogen are equalized due to the delocalization, and it also means that a cationic attack on the nitrogen is possible, enabling regioselectivity during the initiation of the cationic ring-opening polymerization of 2-oxazoline monomers, which is a prerequisite for the synthesis of materials with well-defined structures. PMID:28184258

Transmission of linearly polarized light in seawater: implications for polarization signaling.

PubMed

Shashar, Nadav; Sabbah, Shai; Cronin, Thomas W

2004-09-01

Partially linearly polarized light is abundant in the oceans. The natural light field is partially polarized throughout the photic range, and some objects and animals produce a polarization pattern of their own. Many polarization-sensitive marine animals take advantage of the polarization information, using it for tasks ranging from navigation and finding food to communication. In such tasks, the distance to which the polarization information propagates is of great importance. Using newly designed polarization sensors, we measured the changes in linear polarization underwater as a function of distance from a standard target. In the relatively clear waters surrounding coral reefs, partial (%) polarization decreased exponentially as a function of distance from the target, resulting in a 50% reduction of partial polarization at a distance of 1.25-3 m, depending on water quality. Based on these measurements, we predict that polarization sensitivity will be most useful for short-range (in the order of meters) visual tasks in water and less so for detecting objects, signals, or structures from far away. Navigation and body orientation based on the celestial polarization pattern are predicted to be limited to shallow waters as well, while navigation based on the solar position is possible through a deeper range.

Vibration mitigation in partially liquid-filled vessel using passive energy absorbers

NASA Astrophysics Data System (ADS)

Farid, M.; Levy, N.; Gendelman, O. V.

2017-10-01

We consider possible solutions for vibration mitigation in reduced-order model (ROM) of partially filled liquid tank under impulsive forcing. Such excitations may lead to strong hydraulic impacts applied to the tank inner walls. Finite stiffness of the tank walls is taken into account. In order to mitigate the dangerous internal stresses in the tank walls, we explore both linear (Tuned Mass Damper) and nonlinear (Nonlinear Energy Sink) passive vibration absorbers; mitigation performance in both cases is examined numerically. The liquid sloshing mass is modeled by equivalent mass-spring-dashpot system, which can both perform small-amplitude linear oscillations and hit the vessel walls. We use parameters of the equivalent mass-spring-dashpot system for a well-explored case of cylindrical tanks. The hydraulic impacts are modeled by high-power potential and dissipation functions. Critical location in the tank structure is determined and expression of the corresponding local mechanical stress is derived. We use finite element approach to assess the natural frequencies for specific system parameters. Numerical evaluation criteria are suggested to determine the energy absorption performance.

Ultrasound speckle reduction based on fractional order differentiation.

PubMed

Shao, Dangguo; Zhou, Ting; Liu, Fan; Yi, Sanli; Xiang, Yan; Ma, Lei; Xiong, Xin; He, Jianfeng

2017-07-01

Ultrasound images show a granular pattern of noise known as speckle that diminishes their quality and results in difficulties in diagnosis. To preserve edges and features, this paper proposes a fractional differentiation-based image operator to reduce speckle in ultrasound. An image de-noising model based on fractional partial differential equations with balance relation between k (gradient modulus threshold that controls the conduction) and v (the order of fractional differentiation) was constructed by the effective combination of fractional calculus theory and a partial differential equation, and the numerical algorithm of it was achieved using a fractional differential mask operator. The proposed algorithm has better speckle reduction and structure preservation than the three existing methods [P-M model, the speckle reducing anisotropic diffusion (SRAD) technique, and the detail preserving anisotropic diffusion (DPAD) technique]. And it is significantly faster than bilateral filtering (BF) in producing virtually the same experimental results. Ultrasound phantom testing and in vivo imaging show that the proposed method can improve the quality of an ultrasound image in terms of tissue SNR, CNR, and FOM values.

Controlling state explosion during automatic verification of delay-insensitive and delay-constrained VLSI systems using the POM verifier

NASA Technical Reports Server (NTRS)

Probst, D.; Jensen, L.

1991-01-01

Delay-insensitive VLSI systems have a certain appeal on the ground due to difficulties with clocks; they are even more attractive in space. We answer the question, is it possible to control state explosion arising from various sources during automatic verification (model checking) of delay-insensitive systems? State explosion due to concurrency is handled by introducing a partial-order representation for systems, and defining system correctness as a simple relation between two partial orders on the same set of system events (a graph problem). State explosion due to nondeterminism (chiefly arbitration) is handled when the system to be verified has a clean, finite recurrence structure. Backwards branching is a further optimization. The heart of this approach is the ability, during model checking, to discover a compact finite presentation of the verified system without prior composition of system components. The fully-implemented POM verification system has polynomial space and time performance on traditional asynchronous-circuit benchmarks that are exponential in space and time for other verification systems. We also sketch the generalization of this approach to handle delay-constrained VLSI systems.

SH c realization of minimal model CFT: triality, poset and Burge condition

NASA Astrophysics Data System (ADS)

Fukuda, M.; Nakamura, S.; Matsuo, Y.; Zhu, R.-D.

2015-11-01

Recently an orthogonal basis of {{W}}_N -algebra (AFLT basis) labeled by N-tuple Young diagrams was found in the context of 4D/2D duality. Recursion relations among the basis are summarized in the form of an algebra SH c which is universal for any N. We show that it has an {{S}}_3 automorphism which is referred to as triality. We study the level-rank duality between minimal models, which is a special example of the automorphism. It is shown that the nonvanishing states in both systems are described by N or M Young diagrams with the rows of boxes appropriately shuffled. The reshuffling of rows implies there exists partial ordering of the set which labels them. For the simplest example, one can compute the partition functions for the partially ordered set (poset) explicitly, which reproduces the Rogers-Ramanujan identities. We also study the description of minimal models by SH c . Simple analysis reproduces some known properties of minimal models, the structure of singular vectors and the N-Burge condition in the Hilbert space.

Error Covariance Penalized Regression: A novel multivariate model combining penalized regression with multivariate error structure.

PubMed

Allegrini, Franco; Braga, Jez W B; Moreira, Alessandro C O; Olivieri, Alejandro C

2018-06-29

A new multivariate regression model, named Error Covariance Penalized Regression (ECPR) is presented. Following a penalized regression strategy, the proposed model incorporates information about the measurement error structure of the system, using the error covariance matrix (ECM) as a penalization term. Results are reported from both simulations and experimental data based on replicate mid and near infrared (MIR and NIR) spectral measurements. The results for ECPR are better under non-iid conditions when compared with traditional first-order multivariate methods such as ridge regression (RR), principal component regression (PCR) and partial least-squares regression (PLS). Copyright © 2018 Elsevier B.V. All rights reserved.

Crystal growth of GaAs in space

NASA Technical Reports Server (NTRS)

Gatos, H. C.; Lagowski, J.; Pawlowicz, L. M.; Dabkowski, F.; Li, C. J.

1984-01-01

It is shown that stoichiometry variations in the GaAs melt during growth constitute the most critical parameter regarding defect formations and their interactions; this defect structure determines all relevant characteristics of GaAs. Convection in the melt leads to stoichiometric variations. Growth in axial magnetic fields reduces convection and permits the study of defect structure. In order to control stoichiometry in space and to accommodate expansion during solidification, a partially confined configuration was developed. A triangular prism is employed to contain the growth melt. This configuration permits the presence of the desired vapor phase in contact with the melt for controlling the melt stoichiometry.

Distribution of blocking temperatures in nano-oxide layers of specular spin valves

NASA Astrophysics Data System (ADS)

Ventura, J.; Araujo, J. P.; Sousa, J. B.; Veloso, A.; Freitas, P. P.

2007-06-01

Specular spin valves show enhanced giant magnetoresistive (GMR) ratio when compared to other, simpler, spin valve structures. The enhancement of GMR results from specular reflection in nano-oxide layers (NOLs) formed by the partial oxidation of the pinned and free layer. These oxides forming the NOL order antiferromagnetically (AFM) below a temperature T ˜175 K. Here, we study the effects of the pinned layer magnetization and its domain structure on the AFM ordering of the NOL by performing field cooling measurements with different cooling fields (H0). We observe enhanced (reduced) exchange field and magnetoresistive ratio for H0>0(<0), i.e., parallel (antiparallel) to the pinned magnetization. These measurements allowed us to confirm the existence of a wide distribution of blocking temperatures (TB) in the NOL of specular spin valves, having a maximum at T ≈175 K, and extending to NOL regions with TB as low as 15 K.

Vapor-Deposited Glasses with Long-Range Columnar Liquid Crystalline Order

DOE PAGES

Gujral, Ankit; Gomez, Jaritza; Ruan, Shigang; ...

2017-10-04

Anisotropic molecular packing, particularly in highly ordered liquid crystalline arrangements, has the potential for optimizing performance in organic electronic and optoelectronic applications. Here we show that physical vapor deposition can be used to prepare highly organized glassy solids of discotic liquid crystalline systems. Using grazing incidence X-ray scattering, atomic force microscopy, and UV–vis spectroscopy, we compare three systems: a rectangular columnar liquid crystal, a hexagonal columnar liquid crystal, and a nonmesogen. The packing motifs accessible by vapor deposition are highly organized for the liquid crystalline systems with columns propagating either in-plane or out-of-plane depending upon the substrate temperature during deposition.more » As a result, the structures formed at a given substrate temperature can be understood as resulting from partial equilibration toward the structure of the equilibrium liquid crystal surface during the deposition process.« less

Vapor-Deposited Glasses with Long-Range Columnar Liquid Crystalline Order

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

Gujral, Ankit; Gomez, Jaritza; Ruan, Shigang

Anisotropic molecular packing, particularly in highly ordered liquid crystalline arrangements, has the potential for optimizing performance in organic electronic and optoelectronic applications. Here we show that physical vapor deposition can be used to prepare highly organized glassy solids of discotic liquid crystalline systems. Using grazing incidence X-ray scattering, atomic force microscopy, and UV–vis spectroscopy, we compare three systems: a rectangular columnar liquid crystal, a hexagonal columnar liquid crystal, and a nonmesogen. The packing motifs accessible by vapor deposition are highly organized for the liquid crystalline systems with columns propagating either in-plane or out-of-plane depending upon the substrate temperature during deposition.more » As a result, the structures formed at a given substrate temperature can be understood as resulting from partial equilibration toward the structure of the equilibrium liquid crystal surface during the deposition process.« less

Learning to Predict Combinatorial Structures

NASA Astrophysics Data System (ADS)

Vembu, Shankar

2009-12-01

The major challenge in designing a discriminative learning algorithm for predicting structured data is to address the computational issues arising from the exponential size of the output space. Existing algorithms make different assumptions to ensure efficient, polynomial time estimation of model parameters. For several combinatorial structures, including cycles, partially ordered sets, permutations and other graph classes, these assumptions do not hold. In this thesis, we address the problem of designing learning algorithms for predicting combinatorial structures by introducing two new assumptions: (i) The first assumption is that a particular counting problem can be solved efficiently. The consequence is a generalisation of the classical ridge regression for structured prediction. (ii) The second assumption is that a particular sampling problem can be solved efficiently. The consequence is a new technique for designing and analysing probabilistic structured prediction models. These results can be applied to solve several complex learning problems including but not limited to multi-label classification, multi-category hierarchical classification, and label ranking.

The structure of molten CuCl: Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model

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

Alcaraz, Olga; Trullàs, Joaquim, E-mail: quim.trullas@upc.edu; Tahara, Shuta

2016-09-07

The results of the structural properties of molten copper chloride are reported from high-energy X-ray diffraction measurements, reverse Monte Carlo modeling method, and molecular dynamics simulations using a polarizable ion model. The simulated X-ray structure factor reproduces all trends observed experimentally, in particular the shoulder at around 1 Å{sup −1} related to intermediate range ordering, as well as the partial copper-copper correlations from the reverse Monte Carlo modeling, which cannot be reproduced by using a simple rigid ion model. It is shown that the shoulder comes from intermediate range copper-copper correlations caused by the polarized chlorides.

La 3+ doping of the Sr 2CoWO 6 double perovskite: A structural and magnetic study

NASA Astrophysics Data System (ADS)

López, C. A.; Viola, M. C.; Pedregosa, J. C.; Carbonio, R. E.; Sánchez, R. D.; Fernández-Díaz, M. T.

2008-11-01

La-doped Sr 2CoWO 6 double perovskites have been prepared in air in polycrystalline form by solid-state reaction. These materials have been studied by X-ray powder diffraction (XRPD), neutron powder diffraction (NPD) and magnetic susceptibility. The structural refinement was performed from combined XRPD and NPD data (D2B instrument, λ=1.594 Å). At room temperature, the replacement of Sr 2+ by La 3+ induces a change of the tetragonal structure, space group I4/ m of the undoped Sr 2CoWO 6 into the distorted monoclinic crystal structure, space group P2 1/ n, Z=2. The structure of La-doped phases contains alternating CoO 6 and (Co/W)O 6 octahedra, almost fully ordered. On the other hand, the replacement of Sr 2+ by La 3+ induces a partial replacement of W 6+ by Co 2+ into the B sites, i.e. Sr 2-xLa xCoW 1-yCo yO 6 ( y= x/4) with segregation of SrWO 4. Magnetic and neutron diffraction measurements indicate an antiferromagnetic ordering below TN=24 K independently of the La-substitution.

Atomic-scale structural signature of dynamic heterogeneities in metallic liquids

NASA Astrophysics Data System (ADS)

Pasturel, Alain; Jakse, Noel

2017-08-01

With sufficiently high cooling rates, liquids will cross their equilibrium melting temperatures and can be maintained in a metastable undercooled state before solidifying. Studies of undercooled liquids reveal several intriguing dynamic phenomena and because explicit connections between liquid structure and liquids dynamics are difficult to identify, it remains a major challenge to capture the underlying structural link to these phenomena. Ab initio molecular dynamics (AIMD) simulations are yet especially powerful in providing atomic-scale details otherwise not accessible in experiments. Through the AIMD-based study of Cr additions in Al-based liquids, we evidence for the first time a close relationship between the decoupling of component diffusion and the emergence of dynamic heterogeneities in the undercooling regime. In addition, we demonstrate that the origin of both phenomena is related to a structural heterogeneity caused by a strong interplay between chemical short-range order (CSRO) and local fivefold topology (ISRO) at the short-range scale in the liquid phase that develops into an icosahedral-based medium-range order (IMRO) upon undercooling. Finally, our findings reveal that this structural signature is also captured in the temperature dependence of partial pair-distribution functions which opens up the route to more elaborated experimental studies.

Oscillation of certain higher-order neutral partial functional differential equations.

PubMed

Li, Wei Nian; Sheng, Weihong

2016-01-01

In this paper, we study the oscillation of certain higher-order neutral partial functional differential equations with the Robin boundary conditions. Some oscillation criteria are established. Two examples are given to illustrate the main results in the end of this paper.

Synthesis of ZSM-5 zeolite from coal fly ash and rice husk: characterization and application for partial oxidation of methane to methanol

NASA Astrophysics Data System (ADS)

Krisnandi, Y. K.; Yanti, F. M.; Murti, S. D. S.

2017-04-01

Indonesian fly ash (SiO2/Al2O3 mole ratio = 3.59) was used together with rice husk (SiO2 92%) as raw material for mesoporous ZSM-5 zeolite synthesis. Prior being used, coal fly ash and rice husk were subjected to pre-treatment in order to extract silicate (SiO4 4-) and aluminate (AlO4 5-) and to remove the impurities. Then the ZSM-5 zeolite were synthesized through hydrothermal treatment using two types of templates (TPAOH and PDDA). The as-synthesized ZSM-5 was characterized using FTIR, XRD, SEM-EDX, and BET. The result of FTIR showed peaks at 1250-950 cm-1 (v asymetric T-O), 820-650 cm-1 (v symetric T-O), and at 650-500 cm-1 confirming the presence of the five number ring of the pentasil structure. The result of XRD showed the appearance of certain peaks in the position 2 theta between 7-9° and 22-25° indicative of ZSM-5 structure, but also showed the pattern of low intensity magnetite and hematite. The SEM image showed the rough surface of hexagonal crystals from ZSM-5 structure, indicative of mesoporosity in the structure. EDX result showed Si/Al ratio of 20, while surface area analysis gave SA of 43.16. The ZSM-5 zeolites then was modified with cobalt oxide through impregnation method. The catalytic activity as heterogeneous catalysts in partial oxidation of methane was tested. The result showed that hence the catalytic activity of ZSM-5 and Co/ZSM-5 from fly ash and rice husk were still inferior compared to the pro-analysis sourced-counterpart, they were potential to be used as catalyst in the partial oxidation of methane to methanol.

Pseudo almost periodic solutions to some systems of nonlinear hyperbolic second-order partial differential equations

NASA Astrophysics Data System (ADS)

Al-Islam, Najja Shakir

In this Dissertation, the existence of pseudo almost periodic solutions to some systems of nonlinear hyperbolic second-order partial differential equations is established. For that, (Al-Islam [4]) is first studied and then obtained under some suitable assumptions. That is, the existence of pseudo almost periodic solutions to a hyperbolic second-order partial differential equation with delay. The second-order partial differential equation (1) represents a mathematical model for the dynamics of gas absorption, given by uxt+a x,tux=Cx,t,u x,t , u0,t=4 t, 1 where a : [0, L] x RR , C : [0, L] x R x RR , and ϕ : RR are (jointly) continuous functions ( t being the greatest integer function) and L > 0. The results in this Dissertation generalize those of Poorkarimi and Wiener [22]. Secondly, a generalization of the above-mentioned system consisting of the non-linear hyperbolic second-order partial differential equation uxt+a x,tux+bx,t ut+cx,tu=f x,t,u, x∈ 0,L,t∈ R, 2 equipped with the boundary conditions ux,0 =40x, u0,t=u 0t, uxx,0=y 0x, x∈0,L, t∈R, 3 where a, b, c : [0, L ] x RR and f : [0, L] x R x RR are (jointly) continuous functions is studied. Under some suitable assumptions, the existence and uniqueness of pseudo almost periodic solutions to particular cases, as well as the general case of the second-order hyperbolic partial differential equation (2) are studied. The results of all studies contained within this text extend those obtained by Aziz and Meyers [6] in the periodic setting.

The lattice of trumping majorization for 4D probability vectors and 2D catalysts.

PubMed

Bosyk, Gustavo M; Freytes, Hector; Bellomo, Guido; Sergioli, Giuseppe

2018-02-27

The transformation of an initial bipartite pure state into a target one by means of local operations and classical communication and entangled-assisted by a catalyst defines a partial order between probability vectors. This partial order, so-called trumping majorization, is based on tensor products and the majorization relation. Here, we aim to study order properties of trumping majorization. We show that the trumping majorization partial order is indeed a lattice for four dimensional probability vectors and two dimensional catalysts. In addition, we show that the subadditivity and supermodularity of the Shannon entropy on the majorization lattice are inherited by the trumping majorization lattice. Finally, we provide a suitable definition of distance for four dimensional probability vectors.

On the complete and partial integrability of non-Hamiltonian systems

NASA Astrophysics Data System (ADS)

Bountis, T. C.; Ramani, A.; Grammaticos, B.; Dorizzi, B.

1984-11-01

The methods of singularity analysis are applied to several third order non-Hamiltonian systems of physical significance including the Lotka-Volterra equations, the three-wave interaction and the Rikitake dynamo model. Complete integrability is defined and new completely integrable systems are discovered by means of the Painlevé property. In all these cases we obtain integrals, which reduce the equations either to a final quadrature or to an irreducible second order ordinary differential equation (ODE) solved by Painlevé transcendents. Relaxing the Painlevé property we find many partially integrable cases whose movable singularities are poles at leading order, with In( t- t0) terms entering at higher orders. In an Nth order, generalized Rössler model a precise relation is established between the partial fulfillment of the Painlevé conditions and the existence of N - 2 integrals of the motion.

Breakdown of Magnetic Order in the Pressurized Kitaev Iridate β -Li2IrO3

NASA Astrophysics Data System (ADS)

Majumder, M.; Manna, R. S.; Simutis, G.; Orain, J. C.; Dey, T.; Freund, F.; Jesche, A.; Khasanov, R.; Biswas, P. K.; Bykova, E.; Dubrovinskaia, N.; Dubrovinsky, L. S.; Yadav, R.; Hozoi, L.; Nishimoto, S.; Tsirlin, A. A.; Gegenwart, P.

2018-06-01

Temperature-pressure phase diagram of the Kitaev hyperhoneycomb iridate β -Li2IrO3 is explored using magnetization, thermal expansion, magnetostriction, and muon spin rotation measurements, as well as single-crystal x-ray diffraction under pressure and ab initio calculations. The Néel temperature of β -Li2IrO3 increases with the slope of 0.9 K /GPa upon initial compression, but the reduction in the polarization field Hc reflects a growing instability of the incommensurate order. At 1.4 GPa, the ordered state breaks down upon a first-order transition, giving way to a new ground state marked by the coexistence of dynamically correlated and frozen spins. This partial freezing in the absence of any conspicuous structural defects may indicate the classical nature of the resulting pressure-induced spin liquid, an observation paralleled to the increase in the nearest-neighbor off-diagonal exchange Γ under pressure.

Antiferromagnetic structure and electronic properties of BaCr2As2 and BaCrFeAs2

NASA Astrophysics Data System (ADS)

Filsinger, Kai A.; Schnelle, Walter; Adler, Peter; Fecher, Gerhard H.; Reehuis, Manfred; Hoser, Andreas; Hoffmann, Jens-Uwe; Werner, Peter; Greenblatt, Martha; Felser, Claudia

2017-05-01

Recent theoretical studies suggest that superconductivity may be found in doped chromium pnictides with crystal structures similar to their iron counterparts. Here, we report a comprehensive study on the magnetic arsenides BaCr2As2 and BaCrFeAs2 (space group I 4 /m m m ), which are possible mother compounds with d4 and d5 electron configurations, respectively. DFT-based calculations of the electronic structure evidence metallic antiferromagnetic ground states for both compounds. By powder neutron diffraction, we confirm for BaCr2As2 a robust ordering in the antiferromagnetic G -type structure at TN=580 K with μCr=1.9 μB . Anomalies in the lattice parameters point to magnetostructural coupling effects. In BaCrFeAs2, the Cr and Fe atoms randomly occupy the transition-metal site and G -type order is found below 265 K with μCr /Fe=1.1 μB . 57Fe Mössbauer spectroscopy demonstrates that only a small ordered moment is associated with the Fe atoms, in agreement with electronic structure calculations leading to μFe˜0 . The temperature dependence of the hyperfine field does not follow that of the total moments. Both compounds are metallic but show large enhancements of the linear specific heat. Electrical transport in BaCrFeAs2 is dominated by the atomic disorder and the partial magnetic disorder of Fe. Our results indicate that Néel-type order is unfavorable for Fe moments and thus it is destabilized with increasing Fe content.

Propagation and coherence properties of higher order partially coherent dark hollow beams in turbulence

NASA Astrophysics Data System (ADS)

Eyyuboğlu, Halil Tanyer

2008-02-01

We formulate and evaluate in terms of graphical outputs, source and receiver plane expressions, the complex degree of coherence, beam size variation and power in bucket performance for higher order partially coherent dark hollow beams propagating in turbulent atmosphere. Our formulation is able to cover square, rectangular, circular, elliptical geometries for dark hollow and flat-topped beams in one single expression. From the graphical outputs of the receiver plane, it is observed that higher order partially coherent dark hollow beams will initially develop an outer ring around a central lobe, but will eventually evolve towards a Gaussian shape as the propagation distance is extended. It is further observed that stronger turbulence levels and greater partial coherence have similar effects on beam profile. During propagation, modulus of complex degree of coherence of partially coherent dark hollow beams appears to rise above that of the source plane values, reaching as high as near unity. Beam size analysis shows that, among the types examined, (nearly) flat-topped beam experiences the least beam expansion. Power in bucket analysis indicates that lowest order square fully coherent dark beam offers the best power capturing.

Ordering Transformations in High-Entropy Alloys

NASA Astrophysics Data System (ADS)

Singh, Prashant; Johnson, Duane D.

The high-temperature disordered phase of multi-component alloys, including high-entropy alloys (HEA), generally must experience segregation or else passes through partially-ordered phases to reach the low-temperature, fully-ordered phase. Our first-principles KKR-CPA-based atomic short-range ordering (SRO) calculations (analyzed as concentration-waves) reveal the competing partially and fully ordered phases in HEA, and these phases can be then directly assessed from KKR-CPA results in larger unit cells [Phys. Rev. B 91, 224204 (2015)]. For AlxCrFeNiTi0.25, Liu et al. [J Alloys Compd 619, 610 (2015)] experimentally find FCC+BCC coexistence that changes to BCC with increasing Al (x from 0-to-1), which then exhibits a partially-ordered B2 at low temperatures. CALPHAD (Calculation of Phase Diagrams) predicts a region with L21+B2 coexistence. From KKR-CPA calculations, we find crossover versus Al from FCC+BCC coexistence to BCC, as observed, and regions for partially-order B2+L21 coexistence, as suggest by CALPHAD. Our combined first-principles KKR-CPA method provides a powerful approach in predicting SRO and completing long-range order in HEA and other complex alloys. Supported by the U.S. DOE, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division. Work was performed at Ames Laboratory, which is operated by Iowa State University for the U.S. DOE under Contract #DE-AC02-07CH11358.

A Note on the Factor Analysis of Partial Covariance Matrices

ERIC Educational Resources Information Center

McDonald, Roderick P.

1978-01-01

The relationship between the factor structure of a convariance matrix and the factor structure of a partial convariance matrix when one or more variables are partialled out of the original matrix is given in this brief note. (JKS)

Comparing two tetraalkylammonium ionic liquids. I. Liquid phase structure.

PubMed

Lima, Thamires A; Paschoal, Vitor H; Faria, Luiz F O; Ribeiro, Mauro C C; Giles, Carlos

2016-06-14

X-ray scattering experiments at room temperature were performed for the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide, [N1114][NTf2], and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide, [N1444][NTf2]. The peak in the diffraction data characteristic of charge ordering in [N1444][NTf2] is shifted to longer distances in comparison to [N1114][NTf2], but the peak characteristic of short-range correlations is shifted in [N1444][NTf2] to shorter distances. Molecular dynamics (MD) simulations were performed for these ionic liquids using force fields available from the literature, although with new sets of partial charges for [N1114](+) and [N1444](+) proposed in this work. The shifting of charge and adjacency peaks to opposite directions in these ionic liquids was found in the static structure factor, S(k), calculated by MD simulations. Despite differences in cation sizes, the MD simulations unravel that anions are allowed as close to [N1444](+) as to [N1114](+) because anions are located in between the angle formed by the butyl chains. The more asymmetric molecular structure of the [N1114](+) cation implies differences in partial structure factors calculated for atoms belonging to polar or non-polar parts of [N1114][NTf2], whereas polar and non-polar structure factors are essentially the same in [N1444][NTf2]. Results of this work shed light on controversies in the literature on the liquid structure of tetraalkylammonium based ionic liquids.

Comparing two tetraalkylammonium ionic liquids. I. Liquid phase structure

NASA Astrophysics Data System (ADS)

Lima, Thamires A.; Paschoal, Vitor H.; Faria, Luiz F. O.; Ribeiro, Mauro C. C.; Giles, Carlos

2016-06-01

X-ray scattering experiments at room temperature were performed for the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide, [N1114][NTf2], and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide, [N1444][NTf2]. The peak in the diffraction data characteristic of charge ordering in [N1444][NTf2] is shifted to longer distances in comparison to [N1114][NTf2], but the peak characteristic of short-range correlations is shifted in [N1444][NTf2] to shorter distances. Molecular dynamics (MD) simulations were performed for these ionic liquids using force fields available from the literature, although with new sets of partial charges for [N1114]+ and [N1444]+ proposed in this work. The shifting of charge and adjacency peaks to opposite directions in these ionic liquids was found in the static structure factor, S(k), calculated by MD simulations. Despite differences in cation sizes, the MD simulations unravel that anions are allowed as close to [N1444]+ as to [N1114]+ because anions are located in between the angle formed by the butyl chains. The more asymmetric molecular structure of the [N1114]+ cation implies differences in partial structure factors calculated for atoms belonging to polar or non-polar parts of [N1114][NTf2], whereas polar and non-polar structure factors are essentially the same in [N1444][NTf2]. Results of this work shed light on controversies in the literature on the liquid structure of tetraalkylammonium based ionic liquids.

Structure of Hydrated Poly(d,l-lactic acid) Studied with X-ray Diffraction and Molecular Simulation Methods

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

Li, Xianfeng; Murthy, N. Sanjeeva; Latour, Robert A.

2012-10-10

The effect of hydration on the molecular structure of amorphous poly(D,L-lactic acid) (PDLLA) with 50:50 L-to-D ratio has been studied by combining experiments with molecular simulations. X-ray diffraction measurements revealed significant changes upon hydration in the structure functions of the copolymer. Large changes in the structure functions at 10 days of incubation coincided with the large increase in the water uptake from {approx} 1 to {approx} 40% and the formation of voids in the film. Computer modeling based on the recently developed TIGER2/TIGER3 mixed sampling scheme was used to interpret these changes by efficiently equilibrating both dry and hydrated modelsmore » of PDLLA. Realistic models of bulk amorphous PDLLA structure were generated as demonstrated by close agreement between the calculated and the experimental structure functions. These molecular simulations were used to identify the interactions between water and the polymer at the atomic level including the change of positional order between atoms in the polymer due to hydration. Changes in the partial O-O structure functions, about 95% of which were due to water-polymer interactions, were apparent in the radial distribution functions. These changes, and somewhat smaller changes in the C-C and C-O partial structure functions, clearly demonstrated the ability of the model to capture the hydrogen-bonding interactions between water and the polymer, with the probability of water forming hydrogen bonds with the carbonyl oxygen of the ester group being about 4 times higher than with its ether oxygen.« less

FAST TRACK COMMUNICATION: Magnetic exchange hardening in polycrystalline GdN thin films

NASA Astrophysics Data System (ADS)

Senapati, K.; Fix, T.; Vickers, M. E.; Blamire, M. G.; Barber, Z. H.

2010-08-01

We report the observation of intrinsic exchange hardening in polycrystalline GdN thin films grown at room temperature by magnetron sputtering. We find, in addition to the ferromagnetic phase, that a fraction of GdN crystallizes in a structural polymorphic form which orders antiferromagnetically. The relative fraction of these two phases was controlled by varying the relative abundance of reactive species in the sputtering plasma by means of the sputtering power and N2 partial pressure. An exchange bias of ~ 30 Oe was observed at 10 K. The exchange coupling between the ferromagnetic and the antiferromagnetic phases resulted in an order of magnitude enhancement in the coercive field in these films.

Mueller matrix mapping of biological polycrystalline layers using reference wave

NASA Astrophysics Data System (ADS)

Dubolazov, A.; Ushenko, O. G.; Ushenko, Yu. O.; Pidkamin, L. Y.; Sidor, M. I.; Grytsyuk, M.; Prysyazhnyuk, P. V.

2018-01-01

The paper consists of two parts. The first part is devoted to the short theoretical basics of the method of differential Mueller-matrix description of properties of partially depolarizing layers. It was provided the experimentally measured maps of differential matrix of the 1st order of polycrystalline structure of the histological section of brain tissue. It was defined the statistical moments of the 1st-4th orders, which characterize the distribution of matrix elements. In the second part of the paper it was provided the data of statistic analysis of birefringence and dichroism of the histological sections of mice liver tissue (normal and with diabetes). It were defined the objective criteria of differential diagnostics of diabetes.

An Isotonic Partial Credit Model for Ordering Subjects on the Basis of Their Sum Scores

ERIC Educational Resources Information Center

Ligtvoet, Rudy

2012-01-01

In practice, the sum of the item scores is often used as a basis for comparing subjects. For items that have more than two ordered score categories, only the partial credit model (PCM) and special cases of this model imply that the subjects are stochastically ordered on the common latent variable. However, the PCM is very restrictive with respect…

75 FR 41237 - Public Land Order No. 7745; Partial Revocation of Power Site Reserve Nos. 510 and No. 515; Montana

Federal Register 2010, 2011, 2012, 2013, 2014

2010-07-15

... MTM 41534] Public Land Order No. 7745; Partial Revocation of Power Site Reserve Nos. 510 and No. 515... of public lands withdrawn for Power Site Reserve Nos. 510 and 515. This order also opens the lands to... INFORMATION: The Bureau of Land Management has determined that portions of Power Site Reserve Nos. 510 and 515...

The structure and ordering of ɛ-MnO 2

NASA Astrophysics Data System (ADS)

Kim, Chang-Hoon; Akase, Zentaro; Zhang, Lichun; Heuer, Arthur H.; Newman, Aron E.; Hughes, Paula J.

2006-03-01

The presence of ɛ-MnO 2 as a major component of electrolytic manganese dioxide (EMD) has been demonstrated by a combined X-ray diffraction/transmission electron microscopy (TEM) study. ɛ-MnO 2 usually has a partially ordered defect NiAs structure containing 50% cation vacancies; these vacancies can be fully ordered by a low temperature (200 °C) heat treatment to form a pseudohexagonal but monoclinic superlattice. Numerous fine-scale anti-phase domain boundaries are present in ordered ɛ-MnO 2 and cause extensive peak broadening and a massive shift of a very intense, 0.37 nm superlattice peak. This suggests a radically different explanation of the ubiquitous, very broad ˜0.42 nm peak (˜21-22° 2 θ, Cu Kα radiation) in EMDs, which heretofore has been attributed to Ramsdellite containing numerous planar defects. This work confirms the multi-phase model of equiaxed EMDs proposed by Heuer et al. [ITE Lett. 1(6) (2000) B50; Proc. Seventh Int. Symp. Adv. Phys. Fields 92 (2001)], rather than the defective single-phase model of Chabre and Pannetier [Prog. Solid State Chem. 23 (1995) 1] and Bowden et al. [ITE Lett. 4(1) (2003) B1].

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

Lorente-Crespo, M.; Mateo-Segura, C., E-mail: C.Mateo-Segura@hw.ac.uk

Nanoantennas enhance the conversion between highly localized electromagnetic fields and far-field radiation. Here, we investigate the response of a nano-patch partially reflective surface backed with a silver mirror to an optical source embedded at the centre of the structure. Using full wave simulations, we demonstrate a two orders of magnitude increased directivity compared to the isotropic radiator, 50% power confinement to a 13.8° width beam and a ±16 nm bandwidth. Our antenna does not rely on plasmonic phenomena thus reducing non-radiative losses and conserving source coherence.

Multi-Variable Analysis and Design Techniques.

DTIC Science & Technology

1981-09-01

factors through ri. Fact: - is a partial order on E(X) and induces a lattice structure. Namely for any ri,0, [(X) there exists I := YlAtl with the...U- (0.- -qi. U C 0 ro.* qcd .-O ’ 3 . mC V03 -- Dh-J CEQ-UO C O) C C 00 0 m U CO )CQL IG L ?( (5 Li C -0 -0Z0M0-U010 0 4)1- EC -0 - 0 C:) -D >Z 1 J a

Fixed point theorems for generalized contractions in ordered metric spaces

NASA Astrophysics Data System (ADS)

O'Regan, Donal; Petrusel, Adrian

2008-05-01

The purpose of this paper is to present some fixed point results for self-generalized contractions in ordered metric spaces. Our results generalize and extend some recent results of A.C.M. Ran, M.C. Reurings [A.C.M. Ran, MEC. Reurings, A fixed point theorem in partially ordered sets and some applications to matrix equations, Proc. Amer. Math. Soc. 132 (2004) 1435-1443], J.J. Nieto, R. Rodríguez-López [J.J. Nieto, R. Rodríguez-López, Contractive mapping theorems in partially ordered sets and applications to ordinary differential equations, Order 22 (2005) 223-239; J.J. Nieto, R. Rodríguez-López, Existence and uniqueness of fixed points in partially ordered sets and applications to ordinary differential equations, Acta Math. Sin. (Engl. Ser.) 23 (2007) 2205-2212], J.J. Nieto, R.L. Pouso, R. Rodríguez-López [J.J. Nieto, R.L. Pouso, R. Rodríguez-López, Fixed point theorem theorems in ordered abstract sets, Proc. Amer. Math. Soc. 135 (2007) 2505-2517], A. Petrusel, I.A. Rus [A. Petrusel, I.A. Rus, Fixed point theorems in ordered L-spaces, Proc. Amer. Math. Soc. 134 (2006) 411-418] and R.P. Agarwal, M.A. El-Gebeily, D. O'Regan [R.P. Agarwal, M.A. El-Gebeily, D. O'Regan, Generalized contractions in partially ordered metric spaces, Appl. Anal., in press]. As applications, existence and uniqueness results for Fredholm and Volterra type integral equations are given.

The Rainbow Spectrum of RNA Secondary Structures.

PubMed

Li, Thomas J X; Reidys, Christian M

2018-06-01

In this paper, we analyze the length spectrum of rainbows in RNA secondary structures. A rainbow in a secondary structure is a maximal arc with respect to the partial order induced by nesting. We show that there is a significant gap in this length spectrum. We shall prove that there asymptotically almost surely exists a unique longest rainbow of length at least [Formula: see text] and that with high probability any other rainbow has finite length. We show that the distribution of the length of the longest rainbow converges to a discrete limit law and that, for finite k, the distribution of rainbows of length k becomes for large n a negative binomial distribution. We then put the results of this paper into context, comparing the analytical results with those observed in RNA minimum free energy structures, biological RNA structures and relate our findings to the sparsification of folding algorithms.

Quantitative determination of the conformational properties of partially folded and intrinsically disordered proteins using NMR dipolar couplings.

PubMed

Jensen, Malene Ringkjøbing; Markwick, Phineus R L; Meier, Sebastian; Griesinger, Christian; Zweckstetter, Markus; Grzesiek, Stephan; Bernadó, Pau; Blackledge, Martin

2009-09-09

Intrinsically disordered proteins (IDPs) inhabit a conformational landscape that is too complex to be described by classical structural biology, posing an entirely new set of questions concerning the molecular understanding of functional biology. The characterization of the conformational properties of IDPs, and the elucidation of the role they play in molecular function, is therefore one of the major challenges remaining for modern structural biology. NMR is the technique of choice for studying this class of proteins, providing information about structure, flexibility, and interactions at atomic resolution even in completely disordered states. In particular, residual dipolar couplings (RDCs) have been shown to be uniquely sensitive and powerful tools for characterizing local and long-range structural behavior in disordered proteins. In this review we describe recent applications of RDCs to quantitatively describe the level of local structure and transient long-range order in IDPs involved in viral replication, neurodegenerative disease, and cancer.

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

Man, Viet Hoang; Pan, Feng; Sagui, Celeste, E-mail: sagui@ncsu.edu

We explore the use of a fast laser melting simulation approach combined with atomistic molecular dynamics simulations in order to determine the melting and healing responses of B-DNA and Z-DNA dodecamers with the same d(5′-CGCGCGCGCGCG-3′){sub 2} sequence. The frequency of the laser pulse is specifically tuned to disrupt Watson-Crick hydrogen bonds, thus inducing melting of the DNA duplexes. Subsequently, the structures relax and partially refold, depending on the field strength. In addition to the inherent interest of the nonequilibrium melting process, we propose that fast melting by an infrared laser pulse could be used as a technique for a fastmore » comparison of relative stabilities of same-sequence oligonucleotides with different secondary structures with full atomistic detail of the structures and solvent. This could be particularly useful for nonstandard secondary structures involving non-canonical base pairs, mismatches, etc.« less

Pressure-induced structural transition in chalcopyrite ZnSiP 2

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

Bhadram, Venkata S.; Krishna, Lakshmi; Toberer, Eric S.

The pressure-dependent phase behavior of semiconducting chalcopyrite ZnSiP 2 was studied up to 30 GPa using in situ X-ray diffraction and Raman spectroscopy in a diamond-anvil cell. A structural phase transition to the rock salt type structure was observed between 27 and 30 GPa, which is accompanied by soft phonon mode behavior and simultaneous loss of Raman signal and optical transmission through the sample. The high-pressure rock salt type phase possesses cationic disorder as evident from broad features in the X-ray diffraction patterns. The behavior of the low-frequency Raman modes during compression establishes a two-stage, order-disorder phase transition mechanism. Themore » phase transition is partially reversible, and the parent chalcopyrite structure coexists with an amorphous phase upon slow decompression to ambient conditions.« less

Electron diffraction study of the sillenites Bi{sub 12}SiO{sub 20}, Bi{sub 25}FeO{sub 39} and Bi{sub 25}InO{sub 39}: Evidence of short-range ordering of oxygen-vacancies in the trivalent sillenites

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

Scurti, Craig A.; Arenas, D. J.; Auvray, Nicolas

We present an electron diffraction study of three sillenites, Bi{sub 12}SiO{sub 20}, Bi{sub 25}FeO{sub 39}, and Bi{sub 25}InO{sub 39} synthesized using the solid-state method. We explore a hypothesis, inspired by optical studies in the literature, that suggests that trivalent sillenites have additional disorder not present in the tetravalent compounds. Electron diffraction patterns of Bi{sub 25}FeO{sub 39} and Bi{sub 25}InO{sub 39} show streaks that confirm deviations from the ideal sillenite structure. Multi-slice simulations of electron-diffraction patterns are presented for different perturbations to the sillenite structure - partial substitution of the M site by Bi{sup 3+}, random and ordered oxygen-vacancies, and amore » frozen-phonon model. Although comparison of experimental data to simulations cannot be conclusive, we consider the streaks as evidence of short-range ordered oxygen-vacancies.« less

A first principle simulation of competitive adsorption of SF6 decomposition components on nitrogen-doped anatase TiO2 (101) surface

NASA Astrophysics Data System (ADS)

Dong, Xingchen; Zhang, Xiaoxing; Cui, Hao; Zhang, Jun

2017-11-01

Gas insulated switchgear has been widely used in modern electric systems due to its significantly excellent performances such as compact structure and low land occupation as well as the security stability. However, inside defects caused during manufacture process can lead to partial discharge which might develop into serious insulation failure. Online monitoring method on basis of gas sensors is considered a promising way of detecting partial discharge for alarm ahead of time. Research has found that TiO2 nanotubes sensors show good response to SO2, SOF2, SO2F2, the decomposition components as a result of partial discharge. In order to investigate the gas-sensing mechanism of nitrogen-doped TiO2 prepared via plasma treatment methods to SO2, SOF2, and SO2F2, the adsorption structures of both three gas molecules and anatase TiO2 (101) surface were built, and DFT calculations were then carried out for calculation and analysis of adsorption parameters. Adsorption property comparison of anatase TiO2 (101) surface after nitrogen doping with Au doping and without doping shows that nitrogen doping can obviously enhance the adsorption energy for SO2 and SOF2 adsorption and no charge transfer for SO2F2 adsorption, further explaining the adsorption mechanism and doping influence of different doping elements.

PDEMOD: Software for control/structures optimization

NASA Technical Reports Server (NTRS)

Taylor, Lawrence W., Jr.; Zimmerman, David

1991-01-01

Because of the possibility of adverse interaction between the control system and the structural dynamics of large, flexible spacecraft, great care must be taken to ensure stability and system performance. Because of the high cost of insertion of mass into low earth orbit, it is prudent to optimize the roles of structure and control systems simultaneously. Because of the difficulty and the computational burden in modeling and analyzing the control structure system dynamics, the total problem is often split and treated iteratively. It would aid design if the control structure system dynamics could be represented in a single system of equations. With the use of the software PDEMOD (Partial Differential Equation Model), it is now possible to optimize structure and control systems simultaneously. The distributed parameter modeling approach enables embedding the control system dynamics into the same equations for the structural dynamics model. By doing this, the current difficulties involved in model order reduction are avoided. The NASA Mini-MAST truss is used an an example for studying integrated control structure design.

Specifications of a continual reassessment method design for phase I trials of combined drugs†

PubMed Central

Wages, Nolan A.; Conaway, Mark R.

2013-01-01

In studies of combinations of agents in phase I oncology trials, the dose–toxicity relationship may not be monotone for all combinations, in which case the toxicity probabilities follow a partial order. The continual reassessment method for partial orders (PO-CRM) is a design for phase I trials of combinations that leans upon identifying possible complete orders associated with the partial order. This article addresses some practical design considerations not previously undertaken when describing the PO-CRM. We describe an approach in choosing a proper subset of possible orderings, formulated according to the known toxicity relationships within a matrix of combination therapies. Other design issues, such as working model selection and stopping rules, are also discussed. We demonstrate the practical ability of PO-CRM as a phase I design for combinations through its use in a recent trial designed at the University of Virginia Cancer Center. PMID:23729323

Latent Partially Ordered Classification Models and Normal Mixtures

ERIC Educational Resources Information Center

Tatsuoka, Curtis; Varadi, Ferenc; Jaeger, Judith

2013-01-01

Latent partially ordered sets (posets) can be employed in modeling cognitive functioning, such as in the analysis of neuropsychological (NP) and educational test data. Posets are cognitively diagnostic in the sense that classification states in these models are associated with detailed profiles of cognitive functioning. These profiles allow for…

77 FR 53226 - Public Land Order No. 7792; Partial Revocation, Power Site Reserve No. 109; Montana

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-31

... DEPARTMENT OF THE INTERIOR Bureau of Land Management [MT-LLB05000-LL14300000-FQ0000; MTM 40412] Public Land Order No. 7792; Partial Revocation, Power Site Reserve No. 109; Montana Correction In notice...:45 am] BILLING CODE 1505-01-D ...

76 FR 24513 - Public Land Order No. 7765; Partial Revocation Jupiter Inlet Lighthouse Withdrawal; Florida

Federal Register 2010, 2011, 2012, 2013, 2014

2011-05-02

...] Public Land Order No. 7765; Partial Revocation Jupiter Inlet Lighthouse Withdrawal; Florida AGENCY... as part of the Jupiter Inlet Lighthouse Outstanding Natural Area. DATES: Effective Date: May 2, 2011... U.S.C. 1787), which created the Jupiter Inlet Lighthouse Outstanding Natural Area, and which...

Molecular ordering and molecular dynamics in isotactic-polypropylene characterized by solid state NMR.

PubMed

Miyoshi, Toshikazu; Mamun, Al; Hu, Wei

2010-01-14

The order-disorder phenomenon of local packing structures, space heterogeneity, and molecular dynamics and average lamellar thickness, , of the alpha form of isotactic polypropylene (iPP) crystallized at various supercooling temperatures, DeltaT, are investigated by solid-state (SS) NMR and SAXS, respectively. increases with lowering DeltaT, and extrapolations of (-1) versus averaged melting point, , gives an equilibrium melting temperature, T(m)(0) = 457 +/- 4 K. High-power TPPM decoupling with a field strength of 110 kHz extremely improves (13)C high-resolution SS-NMR spectral resolution of the ordered crystalline signals at various DeltaT. A high-resolution (13)C SS-NMR spectrum combined with a conventional spin-lattice relaxation time in the rotating frame (T(1rhoH)) filter easily accesses an order-disorder phenomenon for upward and downward orientations of stems and their packing in the crystalline region. It is found that ordered packing fraction, f(order), increases with lowering DeltaT and reaches a maximum value of 62% at DeltaT = 34 K. The ordering phenomenon of stem packing indicates that chain-folding direction changes from random in the disordered packing to order in the ordered packing along the a sin theta axis under a hypothesis of adjacent re-entry structures. It is also found that f(order) significantly increases prior to enhancement of lamellar thickness. Additionally, annealing experiments indicate that is significantly enhanced after a simultaneous process of partial melting and recrystallization/reorganization into the ordered packing at annealing temperature >/=423 K. Furthermore, the center-bands only detection of exchange (CODEX) NMR method demonstrates that time-kinetic parameters of helical jump motions are highly influenced by DeltaT. These dynamic constraints are interpreted in terms of increment of and packing ordering. Through these new results related to molecular structures and dynamics, roles of polymer chain trajectory and molecular dynamics for the lamellar thickening process are discussed.

First-Principles Investigation to Ionization of Argon Under Conditions Close to Typical Sonoluminescence Experiments

PubMed Central

Kang, Wei; Zhao, Shijun; Zhang, Shen; Zhang, Ping; Chen, Q. F.; He, Xian-Tu

2016-01-01

Mott effect, featured by a sharp increase of ionization, is one of the unique properties of partially ionized plasmas, and thus of great interest to astrophysics and inertial confinement fusion. Recent experiments of single bubble sonoluminescence (SBSL) revealed that strong ionization took place at a density two orders lower than usual theoretical expectation. We show from the perspective of electronic structures that the strong ionization is unlikely the result of Mott effect in a pure argon plasma. Instead, first-principles calculations suggest that other ion species from aqueous environments can energetically fit in the gap between the continuum and the top of occupied states of argon, making the Mott effect possible. These results would help to clarify the relationship between SBSL and Mott effect, and further to gain an better understanding of partially ionized plasmas. PMID:26853107

Scalable Replay with Partial-Order Dependencies for Message-Logging Fault Tolerance

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

Lifflander, Jonathan; Meneses, Esteban; Menon, Harshita

2014-09-22

Deterministic replay of a parallel application is commonly used for discovering bugs or to recover from a hard fault with message-logging fault tolerance. For message passing programs, a major source of overhead during forward execution is recording the order in which messages are sent and received. During replay, this ordering must be used to deterministically reproduce the execution. Previous work in replay algorithms often makes minimal assumptions about the programming model and application in order to maintain generality. However, in many cases, only a partial order must be recorded due to determinism intrinsic in the code, ordering constraints imposed bymore » the execution model, and events that are commutative (their relative execution order during replay does not need to be reproduced exactly). In this paper, we present a novel algebraic framework for reasoning about the minimum dependencies required to represent the partial order for different concurrent orderings and interleavings. By exploiting this theory, we improve on an existing scalable message-logging fault tolerance scheme. The improved scheme scales to 131,072 cores on an IBM BlueGene/P with up to 2x lower overhead than one that records a total order.« less

Some New Sets of Sequences of Fuzzy Numbers with Respect to the Partial Metric

PubMed Central

Ozluk, Muharrem

2015-01-01

In this paper, we essentially deal with Köthe-Toeplitz duals of fuzzy level sets defined using a partial metric. Since the utilization of Zadeh's extension principle is quite difficult in practice, we prefer the idea of level sets in order to construct some classical notions. In this paper, we present the sets of bounded, convergent, and null series and the set of sequences of bounded variation of fuzzy level sets, based on the partial metric. We examine the relationships between these sets and their classical forms and give some properties including definitions, propositions, and various kinds of partial metric spaces of fuzzy level sets. Furthermore, we study some of their properties like completeness and duality. Finally, we obtain the Köthe-Toeplitz duals of fuzzy level sets with respect to the partial metric based on a partial ordering. PMID:25695102

Prediction and causal reasoning in planning

NASA Technical Reports Server (NTRS)

Dean, T.; Boddy, M.

1987-01-01

Nonlinear planners are often touted as having an efficiency advantage over linear planners. The reason usually given is that nonlinear planners, unlike their linear counterparts, are not forced to make arbitrary commitments to the order in which actions are to be performed. This ability to delay commitment enables nonlinear planners to solve certain problems with far less effort than would be required of linear planners. Here, it is argued that this advantage is bought with a significant reduction in the ability of a nonlinear planner to accurately predict the consequences of actions. Unfortunately, the general problem of predicting the consequences of a partially ordered set of actions is intractable. In gaining the predictive power of linear planners, nonlinear planners sacrifice their efficiency advantage. There are, however, other advantages to nonlinear planning (e.g., the ability to reason about partial orders and incomplete information) that make it well worth the effort needed to extend nonlinear methods. A framework is supplied for causal inference that supports reasoning about partially ordered events and actions whose effects depend upon the context in which they are executed. As an alternative to a complete but potentially exponential-time algorithm, researchers provide a provably sound polynomial-time algorithm for predicting the consequences of partially ordered events.

Nano-phase separation and structural ordering in silica-rich mixed network former glasses.

PubMed

Liu, Hao; Youngman, Randall E; Kapoor, Saurabh; Jensen, Lars R; Smedskjaer, Morten M; Yue, Yuanzheng

2018-06-13

We investigate the structure, phase separation, glass transition, and crystallization in a mixed network former glass series, i.e., B2O3-Al2O3-SiO2-P2O5 glasses with varying SiO2/B2O3 molar ratio. All the studied glasses exhibit two separate glassy phases: droplet phase (G1) with the size of 50-100 nm and matrix phase (G2), corresponding to a lower calorimetric glass transition temperature (Tg1) and a higher one (Tg2), respectively. Both Tg values decrease linearly with the substitution of B2O3 for SiO2, but the magnitude of the decrease is larger for Tg1. Based on nuclear magnetic resonance and Raman spectroscopy results, we infer that the G1 phase is rich in boroxol rings, while the G2 phase mainly involves the B-O-Si network. Both phases contain BPO4- and AlPO4-like units. Ordered domains occur in G2 upon isothermal and dynamic heating, driven by the structural heterogeneity in the as-prepared glasses. The structural ordering lowers the activation energy of crystal growth, thus promoting partial crystallization of G2. These findings are useful for understanding glass formation and phase separation in mixed network former oxide systems, and for tailoring their properties.

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.

Synthesis, crystal structure, and properties of KSbO{sub 3}-type Bi{sub 3}Mn{sub 1.9}Te{sub 1.1}O{sub 11}

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

Li Manrong; Retuerto, Maria; Bok Go, Yong

2013-01-15

Single crystals of Bi{sub 3}Mn{sub 1.9}Te{sub 1.1}O{sub 11} were prepared from NaCl+KCl flux. This compound adopts KSbO{sub 3}-type crystal structure as evidenced by electron and single crystal X-ray diffraction analysis. The three-dimensional channel structure is formed by corner-sharing octahedral (Mn{sub 0.63}Te{sub 0.37}){sub 2}O{sub 10} dimers and two identical (Bi1){sub 4}(Bi2){sub 2} interpenetrating lattices. The intra-dimer Mn/Te-Mn/Te distances in Bi{sub 3}Mn{sub 1.9}Te{sub 1.1}O{sub 11} are short and are consistent with weak metal-metal interactions. The mixed oxidation state of manganese and the edge-sharing octahedral features are confirmed by X-ray near edge absorption spectroscopy measurements, which indicate Bi{sub 3}(Mn{sup III}{sub 1.1}Mn{sup IV}{sub 0.8})Te{supmore » VI}{sub 1.1}O{sub 11} with 57.7% Mn{sup 3+} and 42.3% Mn{sup 4+}. The partial substitution of Te for Mn perturbs long-range magnetic interactions, thereby destroying the ferromagnetic ordering found in Bi{sub 3}Mn{sub 3}O{sub 11} (T{sub C}=150 K). - Graphical abstract: Single crystal of Bi{sub 3}Mn{sub 1.9}Te{sub 1.1}O{sub 11} was grown from NaCl+KCl binary flux, suggesting that the high pressure Bi{sub 3}Mn{sub 3}O{sub 11} phase can be stabilized by partial substitution of Mn by Te at ambient pressure. Bi{sub 3}Mn{sub 1.9}Te{sub 1.1}O{sub 11} adopts a typical three dimensional KSbO{sub 3}-type crystal structure with three interpenetrating lattices and weak intra-dimmer metal-metal interaction caused by the d electrons of Mn. The edge-shared (Mn{sub 0.63}Te{sub 0.37}){sub 2}O{sub 10} octahedral dimer and mixed oxidation state of manganese (Bi{sub 3}(Mn{sup III}{sub 1.1}Mn{sup IV}{sub 0.8})Te{sup VI}{sub 1.1}O{sub 11} with 57.7% Mn{sup 3+} and 42.3% Mn{sup 4+}) features were evidenced by X-ray absorption near edge spectroscopy. Compared with Bi{sub 3}Mn{sub 3}O{sub 11}, the Te substituted Bi{sub 3}Mn{sub 1.9}Te{sub 1.1}O{sub 11} relaxes the crystal structure, but destroys the long-range magnetic ordering and gives short-range magnetic ordering below 5 K. Highlights: Black-Right-Pointing-Pointer High pressure Bi{sub 3}Mn{sub 3}O{sub 11} is stabilized by partial Te substitution at ambient pressure. Black-Right-Pointing-Pointer New KSbO{sub 3}-type Bi{sub 3}Mn{sub 1.9}Te{sub 1.1}O{sub 11} single crystal was grown from binary flux. Black-Right-Pointing-Pointer The presence of mixed oxidation state of manganese is evidenced by XANES study. Black-Right-Pointing-Pointer The Te-substitution destroys the long-range magnetic ordering and relaxes the structure.« less

Structural and electronic transport properties of compound forming HgPb liquid alloy using ab-initio pseudopotential

NASA Astrophysics Data System (ADS)

Sharma, Nalini; Thakur, Anil; Ahluwalia, P. K.

2013-02-01

The electrical resistivity of compound forming liquid alloy HgPb is studied as a function of concentration. Hard sphere diameters of Hg and Pb are obtained through the inter-ionic pair potential evaluated using Troullier and Martins ab initio pseudopotential, which have been used to calculate partial structure factors. Considering the liquid alloy to be a ternary mixture Ziman's formula for calculating the resistivity of binary liquid alloys, modified for complex formation, has been used. The concentration dependence in resistivity occurs due to preferential ordering of unlike atoms as nearest neighbours with help of complex formation model. Though the compound HgiPbi as per structure peaks is found to be less stable. However it contributes significantly to resistivity as compared to bare ions.

Neutron diffraction study and theoretical analysis of the antiferromagnetic order and the diffuse scattering in the layered kagome system CaBaCo2Fe2O7

NASA Astrophysics Data System (ADS)

Reim, J. D.; Rosén, E.; Zaharko, O.; Mostovoy, M.; Robert, J.; Valldor, M.; Schweika, W.

2018-04-01

The hexagonal swedenborgite, CaBaCo2Fe2O7 , is a chiral frustrated antiferromagnet, in which magnetic ions form alternating kagome and triangular layers. We observe a long-range √{3 }×√{3 } antiferromagnetic order setting in below TN=160 K by neutron diffraction on single crystals of CaBaCo2Fe2O7 . Both magnetization and polarized neutron single crystal diffraction measurements show that close to TN spins lie predominantly in the a b plane, while upon cooling the spin structure becomes increasingly canted due to Dzyaloshinskii-Moriya interactions. The ordered structure can be described and refined within the magnetic space group P 31 m' . Diffuse scattering between the magnetic peaks reveals that the spin order is partial. Monte Carlo simulations based on a Heisenberg model with two nearest-neighbor exchange interactions show a similar diffuse scattering and coexistence of the √{3 }×√{3 } order with disorder. The coexistence can be explained by the freedom to vary spins without affecting the long-range order, which gives rise to ground-state degeneracy. Polarization analysis of the magnetic peaks indicates the presence of long-period cycloidal spin correlations resulting from the broken inversion symmetry of the lattice, in agreement with our symmetry analysis.

The effects of partial cutting on stand structure and growth of western hemlock—Sitka spruce stands in southeast Alaska.

Treesearch

Robert L. Deal; John C. Tappeiner

2002-01-01

The effects of partial cutting on species composition, new and residual-tree cohorts, tree size distribution, and tree growth was evaluate on 73 plots in 18 stands throughout southeast Alaska. These partially cut stands were harvested 12-96 years ago, when 16-96% if the former stand basal area was removed.Partial cutting maintained stand structures similar to...

Unfolding Kinetics of β-Lactoglobulin Induced by Surfactant and Denaturant: A Stopped-Flow/Fluorescence Study

PubMed Central

Viseu, Maria Isabel; Melo, Eduardo P.; Carvalho, Teresa Isabel; Correia, Raquel F.; Costa, Sílvia M. B.

2007-01-01

The β→α transition of β-lactoglobulin, a globular protein abundant in the milk of several mammals, is investigated in this work. This transition, induced by the cationic surfactant dodecyltrimethylammonium chloride (DTAC), is accompanied by partial unfolding of the protein. In this work, unfolding of bovine β-lactoglobulin in DTAC is compared with its unfolding induced by the chemical denaturant guanidine hydrochloride (GnHCl). The final protein states attained in the two media have quite different secondary structure: in DTAC the α-helical content increases, leading to the so-called α-state; in GnHCl the amount of ordered secondary-structure decreases, resulting in a random coil-rich final state (denatured, or D, state). To obtain information on both mechanistic routes, in DTAC and GnHCl, and to characterize intermediates, the kinetics of unfolding were investigated in the two media. Equilibrium and kinetic data show the partial accumulation of an on-pathway intermediate in each unfolding route: in DTAC, an intermediate (I1) with mostly native secondary structure but loose tertiary structure appears between the native (β) and α-states; in GnHCl, another intermediate (I2) appears between states β and D. Kinetic rate constants follow a linear Chevron-plot representation in GnHCl, but show a more complex mechanism in DTAC, which acts like a stronger binding species. PMID:17693475

Three-Dimensional Nanometer Features of Direct Current Electrical Trees in Low-Density Polyethylene.

PubMed

Pallon, Love K H; Nilsson, Fritjof; Yu, Shun; Liu, Dongming; Diaz, Ana; Holler, Mirko; Chen, Xiangrong R; Gubanski, Stanislaw; Hedenqvist, Mikael S; Olsson, Richard T; Gedde, Ulf W

2017-03-08

Electrical trees are one reason for the breakdown of insulating materials in electrical power systems. An understanding of the growth of electrical trees plays a crucial role in the development of reliable high voltage direct current (HVDC) power grid systems with transmission voltages up to 1 MV. A section that contained an electrical tree in low-density polyethylene (LDPE) has been visualized in three dimensions (3D) with a resolution of 92 nm by X-ray ptychographic tomography. The 3D imaging revealed prechannel-formations with a lower density with the width of a couple of hundred nanometers formed around the main branch of the electrical tree. The prechannel structures were partially connected with the main tree via paths through material with a lower density, proving that the tree had grown in a step-by-step manner via the prestep structures formed in front of the main channels. All the prechannel structures had a size well below the limit of the Paschen law and were thus not formed by partial discharges. Instead, it is suggested that the prechannel structures were formed by electro-mechanical stress and impact ionization, where the former was confirmed by simulations to be a potential explanation with electro-mechanical stress tensors being almost of the same order of magnitude as the short-term modulus of low-density polyethylene.

Quasi one-dimensional band dispersion and surface metallization in long-range ordered polymeric wires

DOE PAGES

Vasseur, Guillaume; Fagot-Revurat, Yannick; Sicot, Muriel; ...

2016-01-04

We study the electronic structure of an ordered array of poly(para-phenylene) chains produced by surface-catalyzed dehalogenative polymerization of 1,4-dibromobenzene on copper (110). The quantization of unoccupied molecular states is measured as a function of oligomer length by scanning tunnelling spectroscopy, with Fermi level crossings observed for chains longer than ten phenyl rings. Angle-resolved photoelectron spectroscopy reveals a quasi-one-dimensional valence band as well as a direct gap of 1.15 eV, as the conduction band is partially filled through adsorption on the surface. Tight-binding modelling and ab initio density functional theory calculations lead to a full description of the organic band-structure, includingmore » the k-dispersion, the gap size and electron charge transfer mechanisms, highlighting a strong substrate-molecule interaction that drives the system into a metallic behaviour. In summary, we have fully characterized the band structure of a carbon-based conducting wire. This model system may be considered as a fingerprint of -conjugation of surface organic frameworks.« less

Molecular disassembly of rice and lotus starches during thermal processing and its effect on starch digestibility.

PubMed

Wang, Shujun; Sun, Yue; Wang, Jinrong; Wang, Shuo; Copeland, Les

2016-02-01

The molecular disassembly of starch during thermal processing is a major determinant for the susceptibility of starch to enzymatic digestion. In the present study, the effects of thermal processing on the disassembly of the granular structure and the in vitro enzymatic digestibility of rice and lotus starches were investigated. After heating at 50 °C, rice and lotus starches did not show significant changes in granular morphology, long-range crystallinity and short-range molecular order. As the temperature increased to 60 °C, rice starch underwent a partial gelatinization followed by an incomplete disruption of granular morphology, crystallites and molecular order. In contrast, lotus starch was almost completely gelatinized at 60 °C. At 70 °C or higher, both starches were fully gelatinized with complete disruption of the micro and macro structures. Our results show that gelatinization greatly increased the in vitro enzymatic digestibility of both starches, but that the degree of disassembly of the starch structure during thermal processing was not a major determinant of the digestibility of gelatinized starch.

Absence of B1-B2 structural transition in lithium halides under hydrostatic pressure

NASA Astrophysics Data System (ADS)

de Coss, Romeo; Murrieta, Gabriel

2005-03-01

We have investigated the B1-B2 structural transition in LiF, LiCl, LiBr, and LiI under hydrostatic pressure by means of first-principles total-energy calculations using the Full- Potential LAPW method. In order to analyze the gradient effects, we have performed calculations using the local density approximation (LDA) and the generalized gradient approximation (GGA), for the exchange and correlation potential. In agreement with the experimental observations, we find that even for pressures higher than 100 GPa, the Li halides do not present the B1-B2 structural transition. In order to understand this behavior, we have calculated the distribution of the electron densities. From the analysis of the distribution of electron densities for the Li halides in the B1 and B2 phases, we find that for this group of ionic compounds the B1 phase have a distribution of electron densities more homogeneous than in the B2 phase, preventing the B1-B2 structural transition. This work was partially supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant No. 43830-F.

On analyticity of linear waves scattered by a layered medium

NASA Astrophysics Data System (ADS)

Nicholls, David P.

2017-10-01

The scattering of linear waves by periodic structures is a crucial phenomena in many branches of applied physics and engineering. In this paper we establish rigorous analytic results necessary for the proper numerical analysis of a class of High-Order Perturbation of Surfaces methods for simulating such waves. More specifically, we prove a theorem on existence and uniqueness of solutions to a system of partial differential equations which model the interaction of linear waves with a multiply layered periodic structure in three dimensions. This result provides hypotheses under which a rigorous numerical analysis could be conducted for recent generalizations to the methods of Operator Expansions, Field Expansions, and Transformed Field Expansions.

Thiasophila szujeckii sp. n. (Coleoptera, Staphylinidae, Aleocharinae)--a cryptic species associated with Formica truncorum in Poland.

PubMed

Zagaja, Mirosław; Staniec, Bernard

2015-05-05

The article describes a new rove beetle species, Thiasophila szujeckii sp. n., in southeastern Poland. This new species is associated exclusively with Formica truncorum. The authors describe its sexual dimorphism of habitus, structure of antennae, eighth abdominal tergite and eighth sternite. T. szujeckii sp. n. shares most morphological features with T. angulata and T. lohsei known in Europe. Characters of adults which differentiate the new species from the above-mentioned ones include body size, coloration, structure of ligula, aedeagus, parameres and spermatheca. In order to confirm morphological distinctivness of T. angulata and T. szujeckii, mitochondrial cytochrome oxidase II gene (COII) partial sequences of both taxa was analyzed.

Automatic Camera Orientation and Structure Recovery with Samantha

NASA Astrophysics Data System (ADS)

Gherardi, R.; Toldo, R.; Garro, V.; Fusiello, A.

2011-09-01

SAMANTHA is a software capable of computing camera orientation and structure recovery from a sparse block of casual images without human intervention. It can process both calibrated images or uncalibrated, in which case an autocalibration routine is run. Pictures are organized into a hierarchical tree which has single images as leaves and partial reconstructions as internal nodes. The method proceeds bottom up until it reaches the root node, corresponding to the final result. This framework is one order of magnitude faster than sequential approaches, inherently parallel, less sensitive to the error accumulation causing drift. We have verified the quality of our reconstructions both qualitatively producing compelling point clouds and quantitatively, comparing them with laser scans serving as ground truth.

The Size of the Internal Loop in DNA Hairpins Influences Their Targeting with Partially Complementary Strands

PubMed Central

2015-01-01

Targeting of noncanonical DNA structures, such as hairpin loops, may have significant diagnostic and therapeutic potential. Oligonucleotides can be used for binding to mRNA, forming a DNA/RNA hybrid duplex that inhibits translation. This kind of modulation of gene expression is called the antisense approach. In order to determine the best strategy to target a common structural motif in mRNA, we have designed a set of stem-loop DNA molecules with sequence: d(GCGCTnGTAAT5GTTACTnGCGC), where n = 1, 3, or 5, “T5” is an end loop of five thymines. We used a combination of calorimetric and spectroscopy techniques to determine the thermodynamics for the reaction of a set of hairpins containing internal loops with their respective partially complementary strands. Our aim was to determine if internal- and end-loops are promising regions for targeting with their corresponding complementary strands. Indeed, all targeting reactions were accompanied by negative changes in free energy, indicating that reactions proceed spontaneously. Further investigation showed that these negative free energy terms result from a net balance of unfavorable entropy and favorable enthalpy contributions. In particular, unfolding of hairpins and duplexes is accompanied by positive changes in heat capacity, which may be a result of exposure of hydrophobic groups to the solvent. This study provides a new method for the targeting of mRNA in order to control gene expression. PMID:25486129

The Interplay between QSAR/QSPR Studies and Partial Order Ranking and Formal Concept Analyses

PubMed Central

Carlsen, Lars

2009-01-01

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. PMID:19468330

Catalysis of partial chiral symmetry restoration by Δ matter

NASA Astrophysics Data System (ADS)

Takeda, Yusuke; Kim, Youngman; Harada, Masayasu

2018-06-01

We study the phase structure of dense hadronic matter including Δ (1232 ) as well as N (939 ) based on the parity partner structure, where the baryons have their chiral partners with a certain amount of chiral invariant masses. We show that, in symmetric matter, Δ enters into matter in the density region of about one to four times normal nuclear matter density, ρB˜1 -4 ρ0 . The onset density of Δ matter depends on the chiral invariant mass of Δ ,mΔ 0 : As mΔ 0 increases, the onset density becomes bigger. The stable Δ -nucleon matter is realized for ρB≳1.5 ρ0 , i.e., the phase transition from nuclear matter to Δ -nucleon matter is of first order for small mΔ 0, and it is of second order for large mΔ 0. We find that, associated with the phase transition, the chiral condensate changes very rapidly; i.e., the chiral symmetry restoration is accelerated by Δ matter. As a result of the accelerations, there appear N*(1535 ) and Δ (1700 ) , which are the chiral partners to N (939 ) and Δ (1232 ) , in high-density matter, signaling the partial chiral symmetry restoration. Furthermore, we find that complete chiral symmetry restoration itself is delayed by Δ matter. We also calculate the effective masses, pressure, and symmetry energy to study how the transition to Δ matter affects such physical quantities. We observe that the physical quantities change drastically at the transition density.

Kinematic sensitivity of robot manipulators

NASA Technical Reports Server (NTRS)

Vuskovic, Marko I.

1989-01-01

Kinematic sensitivity vectors and matrices for open-loop, n degrees-of-freedom manipulators are derived. First-order sensitivity vectors are defined as partial derivatives of the manipulator's position and orientation with respect to its geometrical parameters. The four-parameter kinematic model is considered, as well as the five-parameter model in case of nominally parallel joint axes. Sensitivity vectors are expressed in terms of coordinate axes of manipulator frames. Second-order sensitivity vectors, the partial derivatives of first-order sensitivity vectors, are also considered. It is shown that second-order sensitivity vectors can be expressed as vector products of the first-order sensitivity vectors.

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.

Force-Induced Unfolding of Fibronectin in the Extracellular Matrix of Living Cells

PubMed Central

Smith, Michael L; Gourdon, Delphine; Little, William C; Kubow, Kristopher E; Eguiluz, R. Andresen; Luna-Morris, Sheila; Vogel, Viola

2007-01-01

Whether mechanically unfolded fibronectin (Fn) is present within native extracellular matrix fibrils is controversial. Fn extensibility under the influence of cell traction forces has been proposed to originate either from the force-induced lengthening of an initially compact, folded quaternary structure as is found in solution (quaternary structure model, where the dimeric arms of Fn cross each other), or from the force-induced unfolding of type III modules (unfolding model). Clarification of this issue is central to our understanding of the structural arrangement of Fn within fibrils, the mechanism of fibrillogenesis, and whether cryptic sites, which are exposed by partial protein unfolding, can be exposed by cell-derived force. In order to differentiate between these two models, two fluorescence resonance energy transfer schemes to label plasma Fn were applied, with sensitivity to either compact-to-extended conformation (arm separation) without loss of secondary structure or compact-to-unfolded conformation. Fluorescence resonance energy transfer studies revealed that a significant fraction of fibrillar Fn within a three-dimensional human fibroblast matrix is partially unfolded. Complete relaxation of Fn fibrils led to a refolding of Fn. The compactly folded quaternary structure with crossed Fn arms, however, was never detected within extracellular matrix fibrils. We conclude that the resting state of Fn fibrils does not contain Fn molecules with crossed-over arms, and that the several-fold extensibility of Fn fibrils involves the unfolding of type III modules. This could imply that Fn might play a significant role in mechanotransduction processes. PMID:17914904

An amyloid-forming peptide from the yeast prion Sup35 reveals a dehydrated β-sheet structure for amyloid

PubMed Central

Balbirnie, Melinda; Grothe, Robert; Eisenberg, David S.

2001-01-01

X-ray diffraction and other biophysical tools reveal features of the atomic structure of an amyloid-like crystal. Sup35, a prion-like protein in yeast, forms fibrillar amyloid assemblies intrinsic to its prion function. We have identified a polar peptide from the N-terminal prion-determining domain of Sup35 that exhibits the amyloid properties of full-length Sup35, including cooperative kinetics of aggregation, fibril formation, binding of the dye Congo red, and the characteristic cross-β x-ray diffraction pattern. Microcrystals of this peptide also share the principal properties of the fibrillar amyloid, including a highly stable, β-sheet-rich structure and the binding of Congo red. The x-ray powder pattern of the microcrystals, extending to 0.9-Å resolution, yields the unit cell dimensions of the well-ordered structure. These dimensions restrict possible atomic models of this amyloid-like structure and demonstrate that it forms packed, parallel-stranded β-sheets. The unusually high density of the crystals shows that the packed β-sheets are dehydrated, despite the polar character of the side chains. These results suggest that amyloid is a highly intermolecularly bonded, dehydrated array of densely packed β-sheets. This dry β-sheet could form as Sup35 partially unfolds to expose the peptide, permitting it to hydrogen-bond to the same peptide of other Sup35 molecules. The implication is that amyloid-forming units may be short segments of proteins, exposed for interactions by partial unfolding. PMID:11226247

Semiantichains and Unichain Coverings in Direct Products of Partial Orders.

DTIC Science & Technology

1980-09-01

34 Discrete Math . 5 (1973), 305-337. 13) G. B. Dantsig and A. J. 11offman, "Dilworth’s theorem on partially ordered sets,* in Linear Inequalities and Related...Sperner theorem,* Discrete Math . 17 (1977), 281-289. 118) A. J. Hoffman, ’The role of unimodularity in applying linear inequalities to combinatorial

Generalized Second-Order Partial Derivatives of 1/r

ERIC Educational Resources Information Center

Hnizdo, V.

2011-01-01

The generalized second-order partial derivatives of 1/r, where r is the radial distance in three dimensions (3D), are obtained using a result of the potential theory of classical analysis. Some non-spherical-regularization alternatives to the standard spherical-regularization expression for the derivatives are derived. The utility of a…

On-the-fly scheduling as a manifestation of partial-order planning and dynamic task values.

PubMed

Hannah, Samuel D; Neal, Andrew

2014-09-01

The aim of this study was to develop a computational account of the spontaneous task ordering that occurs within jobs as work unfolds ("on-the-fly task scheduling"). Air traffic control is an example of work in which operators have to schedule their tasks as a partially predictable work flow emerges. To date, little attention has been paid to such on-the-fly scheduling situations. We present a series of discrete-event models fit to conflict resolution decision data collected from experienced controllers operating in a high-fidelity simulation. Our simulations reveal air traffic controllers' scheduling decisions as examples of the partial-order planning approach of Hayes-Roth and Hayes-Roth. The most successful model uses opportunistic first-come-first-served scheduling to select tasks from a queue. Tasks with short deadlines are executed immediately. Tasks with long deadlines are evaluated to assess whether they need to be executed immediately or deferred. On-the-fly task scheduling is computationally tractable despite its surface complexity and understandable as an example of both the partial-order planning strategy and the dynamic-value approach to prioritization.

No-go for partially massless spin-2 Yang-Mills

DOE PAGES

Garcia-Saenz, Sebastian; Hinterbichler, Kurt; Joyce, Austin; ...

2016-02-05

There are various no-go results forbidding self-interactions for a single partially massless spin-2 field. Given the photon-like structure of the linear partially massless field, it is natural to ask whether a multiplet of such fields can interact under an internal Yang-Mills like extension of the partially massless symmetry. In this paper, we give two arguments that such a partially massless Yang-Mills theory does not exist. The first is that there is no Yang-Mills like non-abelian deformation of the partially massless symmetry, and the second is that cubic vertices with the appropriate structure constants do not exist.

Lattice Boltzmann model for high-order nonlinear partial differential equations

NASA Astrophysics Data System (ADS)

Chai, Zhenhua; He, Nanzhong; Guo, Zhaoli; Shi, Baochang

2018-01-01

In this paper, a general lattice Boltzmann (LB) model is proposed for the high-order nonlinear partial differential equation with the form ∂tϕ +∑k=1mαk∂xkΠk(ϕ ) =0 (1 ≤k ≤m ≤6 ), αk are constant coefficients, Πk(ϕ ) are some known differential functions of ϕ . As some special cases of the high-order nonlinear partial differential equation, the classical (m)KdV equation, KdV-Burgers equation, K (n ,n ) -Burgers equation, Kuramoto-Sivashinsky equation, and Kawahara equation can be solved by the present LB model. Compared to the available LB models, the most distinct characteristic of the present model is to introduce some suitable auxiliary moments such that the correct moments of equilibrium distribution function can be achieved. In addition, we also conducted a detailed Chapman-Enskog analysis, and found that the high-order nonlinear partial differential equation can be correctly recovered from the proposed LB model. Finally, a large number of simulations are performed, and it is found that the numerical results agree with the analytical solutions, and usually the present model is also more accurate than the existing LB models [H. Lai and C. Ma, Sci. China Ser. G 52, 1053 (2009), 10.1007/s11433-009-0149-3; H. Lai and C. Ma, Phys. A (Amsterdam) 388, 1405 (2009), 10.1016/j.physa.2009.01.005] for high-order nonlinear partial differential equations.

Lattice Boltzmann model for high-order nonlinear partial differential equations.

PubMed

Chai, Zhenhua; He, Nanzhong; Guo, Zhaoli; Shi, Baochang

2018-01-01

In this paper, a general lattice Boltzmann (LB) model is proposed for the high-order nonlinear partial differential equation with the form ∂_{t}ϕ+∑_{k=1}^{m}α_{k}∂_{x}^{k}Π_{k}(ϕ)=0 (1≤k≤m≤6), α_{k} are constant coefficients, Π_{k}(ϕ) are some known differential functions of ϕ. As some special cases of the high-order nonlinear partial differential equation, the classical (m)KdV equation, KdV-Burgers equation, K(n,n)-Burgers equation, Kuramoto-Sivashinsky equation, and Kawahara equation can be solved by the present LB model. Compared to the available LB models, the most distinct characteristic of the present model is to introduce some suitable auxiliary moments such that the correct moments of equilibrium distribution function can be achieved. In addition, we also conducted a detailed Chapman-Enskog analysis, and found that the high-order nonlinear partial differential equation can be correctly recovered from the proposed LB model. Finally, a large number of simulations are performed, and it is found that the numerical results agree with the analytical solutions, and usually the present model is also more accurate than the existing LB models [H. Lai and C. Ma, Sci. China Ser. G 52, 1053 (2009)1672-179910.1007/s11433-009-0149-3; H. Lai and C. Ma, Phys. A (Amsterdam) 388, 1405 (2009)PHYADX0378-437110.1016/j.physa.2009.01.005] for high-order nonlinear partial differential equations.

The Control of Anisotropic Transport in Manganites by Stripy Domains

NASA Astrophysics Data System (ADS)

Ju, Changcheng; Lu, Xiaomei; Chu, Yinghao

2014-03-01

Epitaxial thin film acts as a significant tool to investigate novel phenomena of complex oxide systems. Extrinsic constraint1 of uniform or certain designed buffer layer strain could be easily implanted to these materials. However, the strain distribution might be quite complicated by involving micro- or nano-lattice distortions which could partially relax the strain and determine the complex phase diagrams of thin film, meanwhile introducing structural and physical inhomogeneities. In this work , we report 71° striped ferroelectric domains created in BFO can also epitaxially lock the perovskite manganites leading to the emerge of ordered structural domain. LSMO/BFO hetero-epitaxial samples are deposited by PLD. The 71° periodic striped domains and coherent growth are demonstrated by PFM and X-ray analysis. Plan-view TEM and X-ray RSM have been used to confirm the epitaxial relationships of the functional layers and IP lattice constant. Both the simulation and structural analysis demonstrate we can create a periodic ordered stripe structural domain in LSMO. And this will leave an anisotropic distribution of structural domain walls which makes it possible to capture the anisotropic tunneling for strong electron-lattice coupling in manganites. Temperature-dependent resistivity measurements reveal a substantial anisotropic resistivities and a remarkable shift of the MI transition between the perpendicular and parallel to the stripe domain directions.

Tying Knots in DNA with Holographic Optical Tweezers

NASA Astrophysics Data System (ADS)

Miles, Mervyn; Foster, David; Seddon, Annela; Phillips, David; Carberry, David; Padgett, Miles; Dennis, Mark

It has been demonstrated that holographic optical tweezers can be used to tie a trefoil knot in double-stranded DNA. We have developed an advanced holographic optical tweezers system with several types of intuitive control interfaces. It has been used in a range of research projects including the characterization and assembly of structures. Here the process of tying increasingly complex knots with holographic tweezers will be described. The DNA is of the order of 50 μ m in length and is fluorescently labeled, in order that it can be visualized in the optical microscope of the tweezers system. With a knot was tied, the effect of increasing the persistence length of the DNA by partial methylation of the DNA molecule was investigated. Leverhulme Trust.

Solutions to an advanced functional partial differential equation of the pantograph type

PubMed Central

Zaidi, Ali A.; Van Brunt, B.; Wake, G. C.

2015-01-01

A model for cells structured by size undergoing growth and division leads to an initial boundary value problem that involves a first-order linear partial differential equation with a functional term. Here, size can be interpreted as DNA content or mass. It has been observed experimentally and shown analytically that solutions for arbitrary initial cell distributions are asymptotic as time goes to infinity to a certain solution called the steady size distribution. The full solution to the problem for arbitrary initial distributions, however, is elusive owing to the presence of the functional term and the paucity of solution techniques for such problems. In this paper, we derive a solution to the problem for arbitrary initial cell distributions. The method employed exploits the hyperbolic character of the underlying differential operator, and the advanced nature of the functional argument to reduce the problem to a sequence of simple Cauchy problems. The existence of solutions for arbitrary initial distributions is established along with uniqueness. The asymptotic relationship with the steady size distribution is established, and because the solution is known explicitly, higher-order terms in the asymptotics can be readily obtained. PMID:26345391

Solutions to an advanced functional partial differential equation of the pantograph type.

PubMed

Zaidi, Ali A; Van Brunt, B; Wake, G C

2015-07-08

A model for cells structured by size undergoing growth and division leads to an initial boundary value problem that involves a first-order linear partial differential equation with a functional term. Here, size can be interpreted as DNA content or mass. It has been observed experimentally and shown analytically that solutions for arbitrary initial cell distributions are asymptotic as time goes to infinity to a certain solution called the steady size distribution. The full solution to the problem for arbitrary initial distributions, however, is elusive owing to the presence of the functional term and the paucity of solution techniques for such problems. In this paper, we derive a solution to the problem for arbitrary initial cell distributions. The method employed exploits the hyperbolic character of the underlying differential operator, and the advanced nature of the functional argument to reduce the problem to a sequence of simple Cauchy problems. The existence of solutions for arbitrary initial distributions is established along with uniqueness. The asymptotic relationship with the steady size distribution is established, and because the solution is known explicitly, higher-order terms in the asymptotics can be readily obtained.

Study of atomic structure of liquid Hg-In alloys using ab-initio molecular dynamics

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

Sharma, Nalini; Ahluwalia, P. K.; Thakur, Anil

2015-05-15

Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-In alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Five liquid Hg-In mixtures (Hg{sub 10}In{sub 90}, Hg{sub 30}In{sub 70}, Hg{sub 50}In{sub 50}, Hg{sub 70}In{sub 30} and Hg{sub 90}In{sub 10}) at 299K are considered. The radial distribution function g(r) and structure factor S(q) of considered alloys are compared with respective experimental results for liquid Hg (l-Hg) and (l-In). The radial distribution function g(r) shows the presence of short range order in the systems considered. Smooth curves of Bhatia-Thornton partial structure factors factormore » shows the presence of liquid state in the considered alloys.« less

Higher-order hybrid implicit/explicit FDTD time-stepping

NASA Astrophysics Data System (ADS)

Tierens, W.

2016-12-01

Both partially implicit FDTD methods, and symplectic FDTD methods of high temporal accuracy (3rd or 4th order), are well documented in the literature. In this paper we combine them: we construct a conservative FDTD method which is fourth order accurate in time and is partially implicit. We show that the stability condition for this method depends exclusively on the explicit part, which makes it suitable for use in e.g. modelling wave propagation in plasmas.

Subnanometer structure of an asymmetric model membrane: Interleaflet coupling influences domain properties

DOE PAGES

Heberle, Frederick A.; Marquardt, Drew; Doktorova, Milka; ...

2016-04-29

Cell membranes possess a complex three-dimensional architecture, including nonrandom lipid lateral organization within the plane of a bilayer leaflet, and compositional asymmetry between the two leaflets. As a result, delineating the membrane structure–function relationship has been a highly challenging task. Even in simplified model systems, the interactions between bilayer leaflets are poorly understood, due in part to the difficulty of preparing asymmetric model membranes that are free from the effects of residual organic solvent or osmotic stress. To address these problems, we have modified a technique for preparing asymmetric large unilamellar vesicles (aLUVs) via cyclodextrin-mediated lipid exchange in order tomore » produce tensionless, solvent-free aLUVs suitable for a range of biophysical studies. Leaflet composition and structure were characterized using isotopic labeling strategies, which allowed us to avoid the use of bulky labels. NMR and gas chromatography provided precise quantification of the extent of lipid exchange and bilayer asymmetry, while small-angle neutron scattering (SANS) was used to resolve bilayer structural features with subnanometer resolution. Isotopically asymmetric POPC vesicles were found to have the same bilayer thickness and area per lipid as symmetric POPC vesicles, demonstrating that the modified exchange protocol preserves native bilayer structure. Partial exchange of DPPC into the outer leaflet of POPC vesicles produced chemically asymmetric vesicles with a gel/fluid phase-separated outer leaflet and a uniform, POPC-rich inner leaflet. SANS was able to separately resolve the thicknesses and areas per lipid of coexisting domains, revealing reduced lipid packing density of the outer leaflet DPPC-rich phase compared to typical gel phases. Lastly, our finding that a disordered inner leaflet can partially fluidize ordered outer leaflet domains indicates some degree of interleaflet coupling, and invites speculation on a role for bilayer asymmetry in modulating membrane lateral organization.« less

Comparison of tree size structure and growth for partially harvested and even-aged hemlock-spruce stands in southeast Alaska

Treesearch

Robert L. Deal; Troy Heithecker; Eric K. Zenner

2010-01-01

The effects of partial cutting on tree size structure and stand growth were evaluated in 52 plots in 13 stands in southeast Alaska that were partially harvested 53 to 96 years ago and compared with 50-year-old even-aged stands that developed after clearcutting. The net basal-area growth was greater in the partially cut plots than in the uncut plots, and basal-area...

Bounding the Resource Availability of Partially Ordered Events with Constant Resource Impact

NASA Technical Reports Server (NTRS)

Frank, Jeremy

2004-01-01

We compare existing techniques to bound the resource availability of partially ordered events. We first show that, contrary to intuition, two existing techniques, one due to Laborie and one due to Muscettola, are not strictly comparable in terms of the size of the search trees generated under chronological search with a fixed heuristic. We describe a generalization of these techniques called the Flow Balance Constraint to tightly bound the amount of available resource for a set of partially ordered events with piecewise constant resource impact We prove that the new technique generates smaller proof trees under chronological search with a fixed heuristic, at little increase in computational expense. We then show how to construct tighter resource bounds but at increased computational cost.

Role of oxygen impurities in synthesis of iron mononitride thin films

NASA Astrophysics Data System (ADS)

Niti, Seema, Gupta, Mukul

2018-04-01

In this work we have studied iron mononitride (FeN) thin films. FeN is debated for its structure and often a mixed phase is obtained experimentally. Even in single phases of FeN obtain so far, an additional phase was always found even though its volume fraction was minimal. Such phases have been claimed to stem from impurities due to partial oxidation taking place during the growth. In order to study the nature of such impurities, we have deliberately introduced oxygen during the growth of FeN in a magnetron sputtering process. We found that the presence of oxygen tends to distort the tetrahedral symmetry as envisaged in the N K edge absorption spectra. The effect of oxygen impurities is subtler on the long range ordering due to formation of a disordered phase. Obtained results can be used to find the pathways to prepare a single phase FeN compound and thereafter to resolve the debate about its structure and the magnetic ground state.

Neutron Reflectometry and Small Angle Neutron Scattering of ABC Miktoarm Terpolymer Thin-Films

NASA Astrophysics Data System (ADS)

Arras, Matthias M. L.; Wang, Weiyu; Mahalik, Jyoti P.; Hong, Kunlun; Sumpter, Bobby G.; Smith, Gregory S.; Chernyy, Sergey; Kim, Hyeyoung; Russell, Thomas P.

Due to the constraint of the junction point in miktoarm terpolymers, where three chains meet, ABC miktoarm terpolymers are promising to obtain nanostructured, long-range ordered materials. We present details of the thin-film structure of ABC miktoarm terpolymers in the poly(styrene), poly(isoprene), poly(2-vinylpyridine) (PS-PI-P2VP) system, investigated by neutron reflectometry and small angle neutron scattering. To this end, we synthesized partially deuterated versions of the PS-PI-P2VP and investigated annealed samples, spin-coated to various thicknesses of the bulk repeat period. Furthermore, we investigated the structural change upon selective blending with homopolymers or fullerenes. We find that thin-film constraints on the morphology can vanish after only twice the repetition period. In addition, it is indicated that nanoparticles improve the ordering in these systems, however, this seems to be not necessarily true for homopolymer blending. This research used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory.

Combined techniques for characterising pasta structure reveals how the gluten network slows enzymic digestion rate.

PubMed

Zou, Wei; Sissons, Mike; Gidley, Michael J; Gilbert, Robert G; Warren, Frederick J

2015-12-01

The aim of the present study is to characterise the influence of gluten structure on the kinetics of starch hydrolysis in pasta. Spaghetti and powdered pasta were prepared from three different cultivars of durum semolina, and starch was also purified from each cultivar. Digestion kinetic parameters were obtained through logarithm-of-slope analysis, allowing identification of sequential digestion steps. Purified starch and semolina were digested following a single first-order rate constant, while pasta and powdered pasta followed two sequential first-order rate constants. Rate coefficients were altered by pepsin hydrolysis. Confocal microscopy revealed that, following cooking, starch granules were completely swollen for starch, semolina and pasta powder samples. In pasta, they were completely swollen in the external regions, partially swollen in the intermediate region and almost intact in the pasta strand centre. Gluten entrapment accounts for sequential kinetic steps in starch digestion of pasta; the compact microstructure of pasta also reduces digestion rates. Copyright © 2015 Elsevier Ltd. All rights reserved.

Efficient Power Network Analysis with Modeling of Inductive Effects

NASA Astrophysics Data System (ADS)

Zeng, Shan; Yu, Wenjian; Hong, Xianlong; Cheng, Chung-Kuan

In this paper, an efficient method is proposed to accurately analyze large-scale power/ground (P/G) networks, where inductive parasitics are modeled with the partial reluctance. The method is based on frequency-domain circuit analysis and the technique of vector fitting [14], and obtains the time-domain voltage response at given P/G nodes. The frequency-domain circuit equation including partial reluctances is derived, and then solved with the GMRES algorithm with rescaling, preconditioning and recycling techniques. With the merit of sparsified reluctance matrix and iterative solving techniques for the frequency-domain circuit equations, the proposed method is able to handle large-scale P/G networks with complete inductive modeling. Numerical results show that the proposed method is orders of magnitude faster than HSPICE, several times faster than INDUCTWISE [4], and capable of handling the inductive P/G structures with more than 100, 000 wire segments.

Quantitative evaluation method for differentiation of C2C12 myoblasts by ultrasonic microscopy

NASA Astrophysics Data System (ADS)

Takanashi, Kyoichi; Washiya, Mamoru; Ota, Kazuki; Yoshida, Sachiko; Hozumi, Naohiro; Kobayashi, Kazuto

2017-07-01

Cell differentiation was evaluated by ultrasonic microscopy. However, there were some regions that showed a lower acoustic impedance than the culture liquid. It was considered that, in such regions, the cells were not perfectly in contact with the film substrate. Hence, a waveform analysis was performed, and compensated acoustic impedances in such regions were in a reasonable range of values. By the same analysis, the displacements of partially floated cells were also successfully calculated. The elapsed day transitions of the compensated acoustic impedances and displacements were successfully evaluated. In the process of differentiation, actin fibers comprising the cytoskeleton are supposed to loosen in order to induce cellular fusion. In addition, the progress in cell differentiation accompanied by a change into a three-dimensional structure can partially be assessed by the displacement between a cell and a cultured film. Hence, we believe that cell differentiation can be evaluated using an ultrasonic microscope.

On the identification of continuous vibrating systems modelled by hyperbolic partial differential equations

NASA Technical Reports Server (NTRS)

Udwadia, F. E.; Garba, J. A.

1983-01-01

This paper deals with the identification of spatially varying parameters in systems of finite spatial extent which can be described by second order hyperbolic differential equations. Two questions have been addressed. The first deals with 'partial identification' and inquires into the possibility of retrieving all the eigenvalues of the system from response data obtained at one location x-asterisk epsilon (0, 1). The second deals with the identification of the distributed coefficients rho(x), a(x) and b(x). Sufficient conditions for unique identification of all the eigenvalues of the system are obtained, and conditions under which the coefficients can be uniquely identified using suitable response data obtained at one point in the spatial domain are determined. Application of the results and their usefulness is demonstrated in the identification of the properties of tall building structural systems subjected to dynamic load environments.

Proteus: a random forest classifier to predict disorder-to-order transitioning binding regions in intrinsically disordered proteins

NASA Astrophysics Data System (ADS)

Basu, Sankar; Söderquist, Fredrik; Wallner, Björn

2017-05-01

The focus of the computational structural biology community has taken a dramatic shift over the past one-and-a-half decades from the classical protein structure prediction problem to the possible understanding of intrinsically disordered proteins (IDP) or proteins containing regions of disorder (IDPR). The current interest lies in the unraveling of a disorder-to-order transitioning code embedded in the amino acid sequences of IDPs/IDPRs. Disordered proteins are characterized by an enormous amount of structural plasticity which makes them promiscuous in binding to different partners, multi-functional in cellular activity and atypical in folding energy landscapes resembling partially folded molten globules. Also, their involvement in several deadly human diseases (e.g. cancer, cardiovascular and neurodegenerative diseases) makes them attractive drug targets, and important for a biochemical understanding of the disease(s). The study of the structural ensemble of IDPs is rather difficult, in particular for transient interactions. When bound to a structured partner, an IDPR adapts an ordered conformation in the complex. The residues that undergo this disorder-to-order transition are called protean residues, generally found in short contiguous stretches and the first step in understanding the modus operandi of an IDP/IDPR would be to predict these residues. There are a few available methods which predict these protean segments from their amino acid sequences; however, their performance reported in the literature leaves clear room for improvement. With this background, the current study presents `Proteus', a random forest classifier that predicts the likelihood of a residue undergoing a disorder-to-order transition upon binding to a potential partner protein. The prediction is based on features that can be calculated using the amino acid sequence alone. Proteus compares favorably with existing methods predicting twice as many true positives as the second best method (55 vs. 27%) with a much higher precision on an independent data set. The current study also sheds some light on a possible `disorder-to-order' transitioning consensus, untangled, yet embedded in the amino acid sequence of IDPs. Some guidelines have also been suggested for proceeding with a real-life structural modeling involving an IDPR using Proteus.

Nucleon-nucleon interactions from dispersion relations: Elastic partial waves

NASA Astrophysics Data System (ADS)

Albaladejo, M.; Oller, J. A.

2011-11-01

We consider nucleon-nucleon (NN) interactions from chiral effective field theory. In this work we restrict ourselves to the elastic NN scattering. We apply the N/D method to calculate the NN partial waves taking as input the one-pion exchange discontinuity along the left-hand cut. This discontinuity is amenable to a chiral power counting as discussed by Lacour, Oller, and Meißner [Ann. Phys. (NY)APNYA60003-491610.1016/j.aop.2010.06.012 326, 241 (2011)], with one-pion exchange as its leading order contribution. The resulting linear integral equation for a partial wave with orbital angular momentum ℓ≥2 is solved in the presence of ℓ-1 constraints, so as to guarantee the right behavior of the D- and higher partial waves near threshold. The calculated NN partial waves are based on dispersion relations and are independent of regulator. This method can also be applied to higher orders in the calculation of the discontinuity along the left-hand cut and extended to triplet coupled partial waves.

Iterative weighting of multiblock data in the orthogonal partial least squares framework.

PubMed

Boccard, Julien; Rutledge, Douglas N

2014-02-27

The integration of multiple data sources has emerged as a pivotal aspect to assess complex systems comprehensively. This new paradigm requires the ability to separate common and redundant from specific and complementary information during the joint analysis of several data blocks. However, inherent problems encountered when analysing single tables are amplified with the generation of multiblock datasets. Finding the relationships between data layers of increasing complexity constitutes therefore a challenging task. In the present work, an algorithm is proposed for the supervised analysis of multiblock data structures. It associates the advantages of interpretability from the orthogonal partial least squares (OPLS) framework and the ability of common component and specific weights analysis (CCSWA) to weight each data table individually in order to grasp its specificities and handle efficiently the different sources of Y-orthogonal variation. Three applications are proposed for illustration purposes. A first example refers to a quantitative structure-activity relationship study aiming to predict the binding affinity of flavonoids toward the P-glycoprotein based on physicochemical properties. A second application concerns the integration of several groups of sensory attributes for overall quality assessment of a series of red wines. A third case study highlights the ability of the method to combine very large heterogeneous data blocks from Omics experiments in systems biology. Results were compared to the reference multiblock partial least squares (MBPLS) method to assess the performance of the proposed algorithm in terms of predictive ability and model interpretability. In all cases, ComDim-OPLS was demonstrated as a relevant data mining strategy for the simultaneous analysis of multiblock structures by accounting for specific variation sources in each dataset and providing a balance between predictive and descriptive purpose. Copyright © 2014 Elsevier B.V. All rights reserved.

Partial Data Traces: Efficient Generation and Representation

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

Mueller, F; De Supinski, B R; McKee, S A

2001-08-20

Binary manipulation techniques are increasing in popularity. They support program transformations tailored toward certain program inputs, and these transformations have been shown to yield performance gains beyond the scope of static code optimizations without profile-directed feedback. They even deliver moderate gains in the presence of profile-guided optimizations. In addition, transformations can be performed on the entire executable, including library routines. This work focuses on program instrumentation, yet another application of binary manipulation. This paper reports preliminary results on generating partial data traces through dynamic binary rewriting. The contributions are threefold. First, a portable method for extracting precise data traces formore » partial executions of arbitrary applications is developed. Second, a set of hierarchical structures for compactly representing these accesses is developed. Third, an efficient online algorithm to detect regular accesses is introduced. The authors utilize dynamic binary rewriting to selectively collect partial address traces of regions within a program. This allows partial tracing of hot paths for only a short time during program execution in contrast to static rewriting techniques that lack hot path detection and also lack facilities to limit the duration of data collection. Preliminary results show reductions of three orders of a magnitude of inline instrumentation over a dual process approach involving context switching. They also report constant size representations for regular access patters in nested loops. These efforts are part of a larger project to counter the increasing gap between processor and main memory speeds by means of software optimization and hardware enhancements.« less

Topological entanglement entropy of fracton stabilizer codes

NASA Astrophysics Data System (ADS)

Ma, Han; Schmitz, A. T.; Parameswaran, S. A.; Hermele, Michael; Nandkishore, Rahul M.

2018-03-01

Entanglement entropy provides a powerful characterization of two-dimensional gapped topological phases of quantum matter, intimately tied to their description by topological quantum field theories (TQFTs). Fracton topological orders are three-dimensional gapped topologically ordered states of matter that lack a TQFT description. We show that three-dimensional fracton phases are nevertheless characterized, at least partially, by universal structure in the entanglement entropy of their ground-state wave functions. We explicitly compute the entanglement entropy for two archetypal fracton models, the "X-cube model" and "Haah's code," and demonstrate the existence of a nonlocal contribution that scales linearly in subsystem size. We show via Schrieffer-Wolff transformations that this piece of the entanglement entropy of fracton models is robust against arbitrary local perturbations of the Hamiltonian. Finally, we argue that these results may be extended to characterize localization-protected fracton topological order in excited states of disordered fracton models.

On partially massless theory in 3 dimensions

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

Alexandrov, Sergei; Laboratoire Charles Coulomb UMR 5221, CNRS, Place Eugène Bataillon, F-34095, Montpellier; Deffayet, Cédric

2015-03-24

We analyze the first-order formulation of the ghost-free bigravity model in three-dimensions known as zwei-dreibein gravity. For a special choice of parameters, it was argued to have an additional gauge symmetry and give rise to a partially massless theory. We provide a thorough canonical analysis and identify that whether the theory becomes partially massless depends on the form of the stability condition of the secondary constraint responsible for the absence of the ghost. Generically, it is found to be an equation for a Lagrange multiplier implying that partially massless zwei-dreibein gravity does not exist. However, for special backgrounds this conditionmore » is identically satisfied leading to the presence of additional symmetries, which however disappear at quadratic order in perturbations.« less

On partially massless theory in 3 dimensions

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

Alexandrov, Sergei; Deffayet, Cédric, E-mail: salexand@univ-montp2.fr, E-mail: deffayet@iap.fr

2015-03-01

We analyze the first-order formulation of the ghost-free bigravity model in three-dimensions known as zwei-dreibein gravity. For a special choice of parameters, it was argued to have an additional gauge symmetry and give rise to a partially massless theory. We provide a thorough canonical analysis and identify that whether the theory becomes partially massless depends on the form of the stability condition of the secondary constraint responsible for the absence of the ghost. Generically, it is found to be an equation for a Lagrange multiplier implying that partially massless zwei-dreibein gravity does not exist. However, for special backgrounds this conditionmore » is identically satisfied leading to the presence of additional symmetries, which however disappear at quadratic order in perturbations.« less

Reciprocal links among differential parenting, perceived partiality, and self-worth: a three-wave longitudinal study.

PubMed

Shebloski, Barbara; Conger, Katherine J; Widaman, Keith F

2005-12-01

This study examined reciprocal links between parental differential treatment, siblings' perception of partiality, and self-worth with 3 waves of data from 384 adolescent sibling dyads. Results suggest that birth-order status was significantly associated with self-worth and perception of maternal and paternal differential treatment. There was a consistent across-time effect of self-worth on perception of parental partiality for later born siblings, but not earlier born siblings, and a consistent effect of differential treatment on perception of partiality for earlier born but not later born siblings. The results contribute new insight into the associations between perception of differential parenting and adolescents' adjustment and the role of birth order. Copyright 2006 APA, all rights reserved).

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

Deline, C.

Computer modeling is able to predict the performance of distributed power electronics (microinverters, power optimizers) in PV systems. However, details about partial shade and other mismatch must be known in order to give the model accurate information to go on. This talk will describe recent updates in NREL’s System Advisor Model program to model partial shading losses with and without distributed power electronics, along with experimental validation results. Computer modeling is able to predict the performance of distributed power electronics (microinverters, power optimizers) in PV systems. However, details about partial shade and other mismatch must be known in order tomore » give the model accurate information to go on. This talk will describe recent updates in NREL’s System Advisor Model program to model partial shading losses.« less

Synthesis and characterization of two novel chiral-type formate frameworks templated by protonated diethylamine and ammonium cations

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

Mączka, Mirosław, E-mail: m.maczka@int.pan.wroc.pl; Gągor, Anna; Hanuza, Jerzy

2017-01-15

Two novel formate frameworks templated by ammonium and diethylammonium (DEtA{sup +}) cations have been synthesized. Chemical analysis as well as optical, Raman and IR studies showed partial substitution of nickel ions by Cr(III) or Fe(III). X-ray diffraction revealed that these compounds crystallize in the chiral-type structure of P6{sub 3}22 symmetry. The oxygen atoms from formate ligands form octahedral coordination around the metal centers and the octahedra are bridged by the formate groups in the anti-anti mode configuration forming the hexagonal structure with large channels expanding along the c direction. The channels are filled with disordered DEtA{sup +} and NH{sub 4}{supmore » +} ions and they show unusual compression with the c/a ratio of only 0.862 and 0.852 for the iron- and chromium-containing compound, respectively. Magnetic studies revealed that the both compounds order magnetically at low temperatures but the ordering temperature is significantly higher for the iron compound (37 K) compared to the chromium analogue (26 K). - Graphical abstract: Temperature dependence of magnetization M of DEtAFeNi showing magnetic order at 37 K. - Highlights: • Two novel chiral formates of P6{sub 3}22 symmetry were synthesized. • The structures contain strongly compressed hexagonal channels filled with disordered cations. • The obtained compounds exhibit magnetic order at low temperatures. • Raman, IR and absorption spectra prove incorporation of Cr(III) and Fe(III) in the frameworks.« less

User's guide to computer program CIVM-JET 4B to calculate the transient structural responses of partial and/or complete structural rings to engine-rotor-fragment impact

NASA Technical Reports Server (NTRS)

Stagliano, T. R.; Spilker, R. L.; Witmer, E. A.

1976-01-01

A user-oriented computer program CIVM-JET 4B is described to predict the large-deflection elastic-plastic structural responses of fragment impacted single-layer: (a) partial-ring fragment containment or deflector structure or (b) complete-ring fragment containment structure. These two types of structures may be either free or supported in various ways. Supports accommodated include: (1) point supports such as pinned-fixed, ideally-clamped, or supported by a structural branch simulating mounting-bracket structure and (2) elastic foundation support distributed over selected regions of the structure. The initial geometry of each partial or complete ring may be circular or arbitrarily curved; uniform or variable thicknesses of the structure are accommodated. The structural material is assumed to be initially isotropic; strain hardening and strain rate effects are taken into account.

11. GIRDER PARTIAL ELEVATION AND SECTIONS, 80 FOOT THROUGH PLATE ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

11. GIRDER PARTIAL ELEVATION AND SECTIONS, 80 FOOT THROUGH PLATE GIRDER SPAN. (Also includes a Marking Diagram and a schedule of parts.) American Bridge Company, Ambridge Plant No. 5, sheet no. 1, dated April 7, 1928, order no. F5073. For U.S. Steel Products Company, Pacific Coast Depot, order no. SF578. For Southern Pacific Company, order no. 8873-P-28746. Scale 1/4 inch to one foot. - Napa River Railroad Bridge, Spanning Napa River, east of Soscol Avenue, Napa, Napa County, CA

Low-temperature synthesis and structural properties of ferroelectric K 3WO 3F 3 elpasolite

NASA Astrophysics Data System (ADS)

Atuchin, V. V.; Gavrilova, T. A.; Kesler, V. G.; Molokeev, M. S.; Aleksandrov, K. S.

2010-06-01

Low-temperature ferroelectric G2 polymorph of K 3WO 3F 3 has been prepared by chemical synthesis. Structural and chemical properties of the final product have been evaluated with X-ray powder diffraction (XRD), scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). Structure parameters of G2-K 3WO 3F 3 are refined by the Rietveld method from XRD data measured at room temperature (space group Cm, Z = 2, a = 8.7350(3) Å, b = 8.6808(5) Å, c = 6.1581(3) Å, β = 135.124(3) Å, V = 329.46(3) Å 3; RB = 2.47%). Partial ordering of oxygen and fluorine atoms has been found over anion positions. Mechanism of ferroelectric phase transition in A 2BMO 3F 3 oxyfluorides is discussed.

Crystal structure and phase stability in Fe{sub 1{minus}x}Co{sub x} from AB initio theory

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

Soederlind, P.; Abrikosov, I.A.; James, P.

1996-06-01

For alloys between Fe and Co, their magnetic properties determine their structure. From the occupation of d states, a phase diagram is expected which depend largely on the spin polarization. A method more elaborate than canonical band models is used to calculate the spin moment and crystal structure energies. This method was the multisublattice generalization of the coherent potential approximation in conjunction with the Linear-Muffin-Tin-Orbital method in the atomic sphere approximation. To treat itinerant magnetism, the Vosko-Wilk-Nusair parameterization was used for the local spin density approximation. The fcc, bcc, and hcp phases were studied as completely random alloys, while themore » {alpha}{prime} phase for off-stoichiometries were considered as partially ordered. Results are compared with experiment and canonical band model.« less

Two distinct superconducting phases in LiFeAs

PubMed Central

Nag, P. K.; Schlegel, R.; Baumann, D.; Grafe, H.-J.; Beck, R.; Wurmehl, S.; Büchner, B.; Hess, C.

2016-01-01

A non-trivial temperature evolution of superconductivity including a temperature-induced phase transition between two superconducting phases or even a time-reversal symmetry breaking order parameter is in principle expected in multiband superconductors such as iron-pnictides. Here we present scanning tunnelling spectroscopy data of LiFeAs which reveal two distinct superconducting phases: at = 18 K a partial superconducting gap opens, evidenced by subtle, yet clear features in the tunnelling spectra, i.e. particle-hole symmetric coherence peak and dip-hump structures. At Tc = 16 K, these features substantiate dramatically and become characteristic of full superconductivity. Remarkably, the distance between the dip-hump structures and the coherence peaks remains practically constant in the whole temperature regimeT ≤ . This rules out the connection of the dip-hump structures to an antiferromagnetic spin resonance. PMID:27297474

Characterization of the Solid-Phase Behavior of n-Nonylammonium Tetrachlorocuprate by Fourier Transform Infrared Spectroscopy

NASA Astrophysics Data System (ADS)

Ning, Guo

1995-06-01

The solid-phase behavior of [n-C9H19NH3]2CuCl4 was investigated by infrared spectroscopy. The nature of the three solid phases (phase I, phase II, and phase III) is discussed. A temperature-dependent study of infrared spectra provides evidence for the occurrence of structural phase transitions related to the dynamics of the alkyl chains and -NH3 polar heads. The phase transition at Tc1 (22°C) arises from variation in the interaction and packing structure of the chain. The phase transition at Tc2 (34°C) is related to variation in partial conformational order-disorder at the intramolecular level. The GTG or GTG‧ and small concentration of TG structures near the CH3 group are generated in phase III (above 38°C).

Graphene: A partially ordered non-periodic solid

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

Wei, Dongshan; Wang, Feng, E-mail: fengwang@uark.edu

2014-10-14

Molecular dynamics simulations were performed to study the structural features of graphene over a wide range of temperatures from 50 to 4000 K using the PPBE-G potential [D. Wei, Y. Song, and F. Wang, J. Chem. Phys. 134, 184704 (2011)]. This potential was developed by force matching the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional and has been validated previously to provide accurate potential energy surface for graphene at temperatures as high as 3000 K. Simulations with the PPBE‑G potential are the best available approximation to a direct Car-Parrinello Molecular Dynamics study of graphene. One advantage of the PBE-G potential is to allowmore » large simulation boxes to be modeled efficiently so that properties showing strong finite size effects can be studied. Our simulation box contains more than 600 000 C atoms and is one of the largest graphene boxes ever modeled. With the PPBE-G potential, the thermal-expansion coefficient is negative up to 4000 K. With a large box and an accurate potential, the critical exponent for the scaling properties associated with the normal-normal and height-height correlation functions was confirmed to be 0.85. This exponent remains constant up to 4000 K suggesting graphene to be in the deeply cooled regime even close to the experimental melting temperature. The reduced peak heights in the radial distribution function of graphene show an inverse power law dependence to distance, which indicates that a macroscopic graphene sheet will lose long-range crystalline order as predicted by the Mermin-Wagner instability. Although graphene loses long-range translational order, it retains long range orientational order as indicated by its orientational correlation function; graphene is thus partially ordered but not periodic.« less

77 FR 46111 - Public Land Order No. 7792; Partial Revocation, Power Site Reserve No. 109; Montana

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-02

... DEPARTMENT OF THE INTERIOR Bureau of land management [MT-LLB05000-LL14300000-FQ0000; MTM 40412] Public Land Order No. 7792; Partial Revocation, Power Site Reserve No. 109; Montana AGENCY: Bureau of...--Policy, Management and Budget. [FR Doc. 2012-18888 Filed 8-1-12; 8:45 am] BILLING CODE 4310-DN-P ...

Molecular dynamics simulation of liquid structure for undercooled Zr-Nb alloys assisted with electrostatic levitation experiments

NASA Astrophysics Data System (ADS)

Yang, S. J.; Hu, L.; Wang, L.; Wei, B.

2018-06-01

The liquid structures of undercooled Zr90Nb10, Zr70Nb30 and Zr50Nb50 alloys were studied by molecular dynamics simulation combined with electrostatic levitation experiments. The densities of three alloys were measured by electrostatic levitation to modify the Zr-Nb potential functions by adjusting parameters in potential functions. In simulation, the atomic packing in Zr-Nb alloys was more ordered at lower temperatures. The Voronoi tessellation analyses indicated Nb-centered clusters were easier to form than Zr-centered clusters although the Nb content was less than 50%. The partial pair distribution functions showed that the interactions among Zr atoms are quite different to that among Nb atoms.

Hydration of Caffeine at High Temperature by Neutron Scattering and Simulation Studies.

PubMed

Tavagnacco, L; Brady, J W; Bruni, F; Callear, S; Ricci, M A; Saboungi, M L; Cesàro, A

2015-10-22

The solvation of caffeine in water is examined with neutron diffraction experiments at 353 K. The experimental data, obtained by taking advantage of isotopic H/D substitution in water, were analyzed by empirical potential structure refinement (EPSR) in order to extract partial structure factors and site-site radial distribution functions. In parallel, molecular dynamics (MD) simulations were carried out to interpret the data and gain insight into the intermolecular interactions in the solutions and the solvation process. The results obtained with the two approaches evidence differences in the individual radial distribution functions, although both confirm the presence of caffeine stacks at this temperature. The two approaches point to different accessibility of water to the caffeine sites due to different stacking configurations.

Logic analysis of complex systems by characterizing failure phenomena to achieve diagnosis and fault-isolation

NASA Technical Reports Server (NTRS)

Wong, J. T.; Andre, W. L.

1981-01-01

A recent result shows that, for a certain class of systems, the interdependency among the elements of such a system together with the elements constitutes a mathematical structure a partially ordered set. It is called a loop free logic model of the system. On the basis of an intrinsic property of the mathematical structure, a characterization of system component failure in terms of maximal subsets of bad test signals of the system was obtained. Also, as a consequence, information concerning the total number of failure components in the system was deduced. Detailed examples are given to show how to restructure real systems containing loops into loop free models for which the result is applicable.

Partially Disordered Phase in Frustrated Triangular Lattice Antiferromagnet CuFeO 2

NASA Astrophysics Data System (ADS)

Mitsuda, Setsuo; Kasahara, Noriaki; Uno, Takahiro; Mase, Motoshi

1998-12-01

We reinvestigated successive magnetic phase transitions (T N1˜14.0 K, T N2˜10.5 K) in a frustrated triangular lattice antiferromagnet (TLA) CuFeO2 by neutron diffraction measurements using single crystals. The magnetic structure of the intermediate-temperature phase between T N1 and T N2 is found to be a quasi-long range ordered sinusoidally amplitude-modulated structure with a temperature dependent propagation wave vector (q q 0). These features of successive phase transitions are well explained by reinvestigated Monte-Carlo simulation of a 2D Ising TLA with competing exchange interactions up to 3rd neighbors, in spite of the Heisenberg spin character of orbital singlet Fe3+ magnetic ions.

Cluster Tool for In Situ Processing and Comprehensive Characterization of Thin Films at High Temperatures.

PubMed

Wenisch, Robert; Lungwitz, Frank; Hanf, Daniel; Heller, René; Zscharschuch, Jens; Hübner, René; von Borany, Johannes; Abrasonis, Gintautas; Gemming, Sibylle; Escobar-Galindo, Ramon; Krause, Matthias

2018-06-13

A new cluster tool for in situ real-time processing and depth-resolved compositional, structural and optical characterization of thin films at temperatures from -100 to 800 °C is described. The implemented techniques comprise magnetron sputtering, ion irradiation, Rutherford backscattering spectrometry, Raman spectroscopy, and spectroscopic ellipsometry. The capability of the cluster tool is demonstrated for a layer stack MgO/amorphous Si (∼60 nm)/Ag (∼30 nm), deposited at room temperature and crystallized with partial layer exchange by heating up to 650 °C. Its initial and final composition, stacking order, and structure were monitored in situ in real time and a reaction progress was defined as a function of time and temperature.

High pressure synthesis, crystal growth and magnetic properties of TiOF

NASA Astrophysics Data System (ADS)

Cumby, J.; Burchell, M. B.; Attfield, J. P.

2018-06-01

Polycrystalline samples of TiOF have been prepared at 1300 °C and 8 GPa, with small single crystals grown at the same conditions. The crystal structure remains tetragonal rutile-type down to at least 90 K (space group P42/mnm, a = 4.6533 (2) Å and c = 3.0143 (2) Å at 90 K) and the Ti(O,F)6 octahedra are slightly compressed, consistent with Jahn-Teller distortion of 3d1 Ti3+. Diffuse scattering reveals disordered structural correlations that may arise from local cis-order of oxide anions driven by covalency. TiOF is paramagnetic down to 5 K and observation of a small paramagnetic moment and a substantial Pauli term indicates that the d-electrons are partially delocalised.

Interband Transitions

NASA Astrophysics Data System (ADS)

Varma, Shikha

We have studied thin (1-7 monolayer) overlayers of Hg on Ag(100) and Cu(100) using angle-resolved photoemission and low energy electron diffraction. We have investigated the electronic states of well ordered, disordered and the liquid overlayers of mercury. We show that the electronic structure of the well ordered overlayers is very different than that of the disordered and the liquid overlayers. The well ordered overlayers of Hg on Ag(100) exhibit a new electronic state which is absent for the disordered overlayers of mercury as well as for gaseous mercury. We will argue that this new Hg state is a result of the interaction among the Hg-Hg atoms, when adsorbed on Ag(100). The strain among adlayer atoms also plays a crucial role in the development of the new electronic state. We have used the synchrotron radiation to study the partial cross-section and the branching ratio of the 5d electronic state of Hg. We have measured the partial cross-section and branching ratio of the well-ordered, disordered and liquid overlayers of mercury on Ag(100) and Cu(100). We have observed resonances in the photoemission intensities of the mercury 5d orbitals for thin films of mercury for incident photon energies near the 5p _{3/2}, 4f_{7/2 } and 4f_{5/2} thresholds. The results indicate that interband transitions from the 5p and 4f levels to the 5d orbitals can occur for a thin overlayer of mercury, as a result of final state 5f contributions, though such interband transitions are forbidden for the free isolated Hg atom. These resonances are attributed to the formation of a solid state band structure incorporating new itinerant mercury electronic state. These resonances are absent when the mercury film is disordered or melted. We have measured the branching ratio of the 5d orbital for thin mercury overlayers in the photon energy range between 26 to 105 eV. The branching ratios deviate from the nonrelativistic statistical value of 1.5, reaching values of 8.0. These results indicate the importance of long range crystallographic structure and the effect of many -electron interactions in a thin film of mercury. We have also studied the intra molecular excitations in Br_2 and I_2 molecules using electron energy loss studies. These excitations give the information about the electronic structure of the molecule. From these studies we have identified the separation between the occupied and unoccupied orbitals of adsorbed halogen molecules on Fe(100).

Ordered vs. disordered perovskites; structural studies of Fe-doped SrIrO{sub 3} and SrRuO{sub 3}

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

Qasim, Ilyas; Blanchard, Peter E.R.; Liu, Samuel

2013-10-15

The structures of the two Fe containing perovskites Sr{sub 2}IrFeO{sub 6} and SrRu{sub 0.5}Fe{sub 0.5}O{sub 3} have been established using a combination of synchrotron and neutron diffraction methods. Sr{sub 2}IrFeO{sub 6} and SrRu{sub 0.5}Fe{sub 0.5}O{sub 3} are shown to be monoclinic I2/m and tetragonal I4/mcm respectively The former exhibits a rock-salt like ordering of the Fe and Ir cations and displays a sequence of phase transitions associated with the loss of the octahedral tilts upon heating; 12/m→I4/m→Fm3{sup ¯}m. The Fe and Ru cations are disordered in SrRu{sub 0.5}Fe{sub 0.5}O{sub 3} and this shows a single structural phase transition upon heatingmore » due to the loss of the in-phase tilts, viz. I4/mcm→Pm3{sup ¯}m. In both cases XANES measurements show partial oxidation of the Fe{sup 3+} to Fe{sup 4+}. The difference in the structures between the two is remarkable given the similar size of Ir{sup 5+} and Ru{sup 5+}, and this is reflected in their magnetic properties. - Graphical abstract: Sr{sub 2}IrFeO{sub 6} and SrRu{sub 0.5}Fe{sub 0.5}O{sub 3} are shown, using a combination of synchrotron and neutron diffraction, to be monoclinic I2/m with cation ordering and tetragonal I4/mcm with disordered Fe and Ir, respectively. Both undergo phase transitions upon heating due to the loss of the octahedral tilts. Display Omitted - Highlights: • Sr{sub 2}IrFeO{sub 6} shown to be monoclinic and shows the transitions upon heating I2/m→I4/m→ Fm3{sup ¯}m. • SrRu{sub 0.5}Fe{sub 0.5}O{sub 3} is tetragonal and shows a single I4/mcm→Pm3m transition upon heating. • The Fe and Ru cations are disordered in SrRu{sub 0.5}Fe{sub 0.5}O{sub 3} but ordered in Sr{sub 2}FeIrO{sub 6}. • XANES measurements show partial oxidation of the Fe{sup 3+} to Fe{sup 4+}.« less

Dimensional Structure and Measurement Invariance of the Schizotypal Personality Questionnaire - Brief Revised (SPQ-BR) Scores Across American and Spanish Samples.

PubMed

Fonseca-Pedrero, Eduardo; Cohen, Alex; Ortuño-Sierra, Javier; de Álbeniz, Alicia Pérez; Muñiz, José

2017-08-01

The main goal of the present study was to test the measurement equivalence of the Schizotypal Personality Questionnaire - Brief Revised (SPQ-BR) scores in a large sample of Spanish and American non-clinical young adults. The sample was made up of 5,625 young adults (M = 19.65 years; SD = 2.53; 38.5% males). Study of the internal structure, using confirmatory factor analysis (CFA), revealed that SPQ-BR items were grouped in a theoretical internal structure of nine first-order factors. Moreover, three or four second-order factor and bifactor models showed adequate goodness-of-fit indices. Multigroup CFA showed that the nine lower-order factor models of the SPQ-BR had configural and weak measurement invariance and partial strong measurement invariance across country. The reliability of the SPQ-BR scores, estimated with omega, ranged from 0.67 to 0.91. Using the item response theory framework, the SPQ-BR provides more accurate information at the medium and high end of the latent trait. Statistically significant differences were found in the raw scores of the SPQ-BR subscales and dimensions across samples. The American group scored higher than the Spanish group in all SPQ-BR domains except Ideas of Reference and Suspiciousness. The finding of comparable factor structure in cross-cultural samples would lend further support to the continuum model of psychosis spectrum disorders. In addition, these results provide new information about the factor structure of schizotypal traits and support the validity and utility of this measure in cross-cultural research.

Superconductivity and spin excitations in orbitally ordered FeSe

NASA Astrophysics Data System (ADS)

Kreisel, Andreas; Mukherjee, Shantanu; Hirschfeld, P. J.; Andersen, B. M.

We provide a band-structure with low-energy properties consistent with recent photoemission and quantum oscillations measurements on the Fe-based superconductor FeSe, including a mean-field like orbital ordering in the dxz /dyz channel, and show that this model also accounts for the temperature dependence of the measured Knight shift and the spin-relaxation rate. An RPA calculation of the dynamical spin susceptibility yields spin excitations which are peaked at wave vector (π , 0) in the 1-Fe Brillouin zone, with a broad maximum at energies of order a few meV. Furthermore, the superconducting gap structure obtained from spin fluctuation theory exhibits nodes on the electron pockets, consistent with the 'V'-shaped density of states measured by tunneling spectroscopy on this material. The redistribution of spectral weight in the superconducting state creates a (π , 0) ''neutron resonance'' as seen in recent experiments. Comparing to various experimental results, we give predictions for further studies A.K. and B.M.A. acknowledge financial support from a Lundbeckfond fellowship (Grant No. A9318). P.J.H. was partially supported by the Department of Energy under Grant No. DE-FG02-05ER46236.

Effects of non-structural components and soil-structure interaction on the seismic response of framed structures

NASA Astrophysics Data System (ADS)

Ditommaso, Rocco; Auletta, Gianluca; Iacovino, Chiara; Nigro, Antonella; Carlo Ponzo, Felice

2017-04-01

In this paper, several nonlinear numerical models of reinforced concrete framed structures have been defined in order to evaluate the effects of non-structural elements and soil-structure interaction on the elastic dynamic behaviour of buildings. In the last few years, many and various studies have highlighted the significant effects derived from the interaction between structural and non-structural components on the main dynamic characteristics of a building. Usually, structural and non-structural elements act together, adding both masses and stiffness. The presence of infill panels is generally neglected in the design process of structural elements, although these elements can significantly increase the lateral stiffness of a structure leading to a modification in the dynamic properties. Particularly, at the Damage Limit State (where an elastic behaviour is expected), soil-structure interaction effects and non-structural elements may further affect the elastic natural period of buildings, changing the spectral accelerations compared with those provided by seismic codes in case of static analyses. In this work, a parametric study has been performed in order to evaluate the elastic fundamental period of vibration of buildings as a function of structural morphology (height, plan area, ratio between plan dimensions), infills presence and distribution and soil characteristics. Acknowledgements This study was partially funded by the Italian Department of Civil Protection within the project DPC-RELUIS 2016 - RS4 ''Seismic observatory of structures and health monitoring'' and by the "Centre of Integrated Geomorphology for the Mediterranean Area - CGIAM" within the Framework Agreement with the University of Basilicata "Study, Research and Experimentation in the Field of Analysis and Monitoring of Seismic Vulnerability of Strategic and Relevant Buildings for the purposes of Civil Protection and Development of Innovative Strategies of Seismic Reinforcement".

Concomitant Ordering and Symmetry Lowering

ERIC Educational Resources Information Center

Boo, William O. J.; Mattern, Daniell L.

2008-01-01

Examples of concomitant ordering include magnetic ordering, Jahn-Teller cooperative ordering, electronic ordering, ionic ordering, and ordering of partially-filled sites. Concomitant ordering sets in when a crystal is cooled and always lowers the degree of symmetry of the crystal. Concomitant ordering concepts can also be productively applied to…

Non-linear duality invariant partially massless models?

DOE PAGES

Cherney, D.; Deser, S.; Waldron, A.; ...

2015-12-15

We present manifestly duality invariant, non-linear, equations of motion for maximal depth, partially massless higher spins. These are based on a first order, Maxwell-like formulation of the known partially massless systems. Lastly, our models mimic Dirac–Born–Infeld theory but it is unclear whether they are Lagrangian.

5 CFR 842.614 - Computation of partial annuity reduction.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 5 Administrative Personnel 2 2010-01-01 2010-01-01 false Computation of partial annuity reduction... SERVICE REGULATIONS (CONTINUED) FEDERAL EMPLOYEES RETIREMENT SYSTEM-BASIC ANNUITY Survivor Elections § 842.614 Computation of partial annuity reduction. If a court order or the death of a current or former...

Correction of partial volume effect in (18)F-FDG PET brain studies using coregistered MR volumes: voxel based analysis of tracer uptake in the white matter.

PubMed

Coello, Christopher; Willoch, Frode; Selnes, Per; Gjerstad, Leif; Fladby, Tormod; Skretting, Arne

2013-05-15

A voxel-based algorithm to correct for partial volume effect in PET brain volumes is presented. This method (named LoReAn) is based on MRI based segmentation of anatomical regions and accurate measurements of the effective point spread function of the PET imaging process. The objective is to correct for the spill-out of activity from high-uptake anatomical structures (e.g. grey matter) into low-uptake anatomical structures (e.g. white matter) in order to quantify physiological uptake in the white matter. The new algorithm is presented and validated against the state of the art region-based geometric transfer matrix (GTM) method with synthetic and clinical data. Using synthetic data, both bias and coefficient of variation were improved in the white matter region using LoReAn compared to GTM. An increased number of anatomical regions doesn't affect the bias (<5%) and misregistration affects equally LoReAn and GTM algorithms. The LoReAn algorithm appears to be a simple and promising voxel-based algorithm for studying metabolism in white matter regions. Copyright © 2013 Elsevier Inc. All rights reserved.

The role of logistic constraints in termite construction of chambers and tunnels.

PubMed

Ladley, Dan; Bullock, Seth

2005-06-21

In previous models of the building behaviour of termites, physical and logistic constraints that limit the movement of termites and pheromones have been neglected. Here, we present an individual-based model of termite construction that includes idealized constraints on the diffusion of pheromones, the movement of termites, and the integrity of the architecture that they construct. The model allows us to explore the extent to which the results of previous idealized models (typically realised in one or two dimensions via a set of coupled partial differential equations) generalize to a physical, 3-D environment. Moreover we are able to investigate new processes and architectures that rely upon these features. We explore the role of stigmergic recruitment in pillar formation, wall building, and the construction of royal chambers, tunnels and intersections. In addition, for the first time, we demonstrate the way in which the physicality of partially built structures can help termites to achieve efficient tunnel structures and to establish and maintain entrances in royal chambers. As such we show that, in at least some cases, logistic constraints can be important or even necessary in order for termites to achieve efficient, effective constructions.

Cell-wall structural changes in wheat straw pretreated for bioethanol production

PubMed Central

Kristensen, Jan B; Thygesen, Lisbeth G; Felby, Claus; Jørgensen, Henning; Elder, Thomas

2008-01-01

Background Pretreatment is an essential step in the enzymatic hydrolysis of biomass and subsequent production of bioethanol. Recent results indicate that only a mild pretreatment is necessary in an industrial, economically feasible system. The Integrated Biomass Utilisation System hydrothermal pretreatment process has previously been shown to be effective in preparing wheat straw for these processes without the application of additional chemicals. In the current work, the effect of the pretreatment on the straw cell-wall matrix and its components are characterised microscopically (atomic force microscopy and scanning electron microscopy) and spectroscopically (attenuated total reflectance Fourier transform infrared spectroscopy) in order to understand this increase in digestibility. Results The hydrothermal pretreatment does not degrade the fibrillar structure of cellulose but causes profound lignin re-localisation. Results from the current work indicate that wax has been removed and hemicellulose has been partially removed. Similar changes were found in wheat straw pretreated by steam explosion. Conclusion Results indicate that hydrothermal pretreatment increases the digestibility by increasing the accessibility of the cellulose through a re-localisation of lignin and a partial removal of hemicellulose, rather than by disruption of the cell wall. PMID:18471316

Combining Static Analysis and Model Checking for Software Analysis

NASA Technical Reports Server (NTRS)

Brat, Guillaume; Visser, Willem; Clancy, Daniel (Technical Monitor)

2003-01-01

We present an iterative technique in which model checking and static analysis are combined to verify large software systems. The role of the static analysis is to compute partial order information which the model checker uses to reduce the state space. During exploration, the model checker also computes aliasing information that it gives to the static analyzer which can then refine its analysis. The result of this refined analysis is then fed back to the model checker which updates its partial order reduction. At each step of this iterative process, the static analysis computes optimistic information which results in an unsafe reduction of the state space. However we show that the process converges to a fired point at which time the partial order information is safe and the whole state space is explored.

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

NASA Astrophysics Data System (ADS)

Li, Ling; Guan, Jihong; Zhou, Shuigeng

2014-12-01

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

Effects of structural imperfection on gelatinization characteristics of amylopectin starches with A- and B-type crystallinity.

PubMed

Genkina, Natalia K; Wikman, Jeanette; Bertoft, Eric; Yuryev, Vladimir P

2007-07-01

The aim of the present work was to investigate the effect of physical structures on the properties of starch granules. Starches with a high amylopectin content possessing A- and B-type crystallinity were chosen for the study. The gelatinization temperature decreased in the following order: maize (A) > potato (B) > wheat (A) > barley (A), which did not reflect a correlation with the type of crystallinity. Low values of gelatinization temperature were accompanied with high free surface energy of the crystallites. It is proposed that these data are caused by different types of imperfections in starch crystals. Annealing resulted in an enhancement of the gelatinization temperature and a decrease of the free surface energy of the crystallites for all starches reflecting a partial improvement of crystalline perfection. A limited acid hydrolysis (lintnerization) of the starches decreased the gelatinization temperature because of a partial disruption of the crystalline lamellae and an increase of the amount of defects on the edges of the crystallites. Annealing of the lintnerized starches improved the structure of maize and potato starch, giving them similar structural and physicochemical parameters, which was opposite the behavior of the annealed sample from wheat. The possible nature of removable and nonremovable defects inside the crystalline region of the starch granules is discussed. It is concluded that, besides the allomorphic A- and B-types of crystal packing, physical defects in the crystals possess a major impact on starch gelatinization.

Shining X-rays on catalysts at work

NASA Astrophysics Data System (ADS)

Grunwaldt, J.-D.

2009-11-01

Structure-performance relationships gained by studying catalysts at work are considered the key to further development of catalysts underlined here by a brief overview on our research in this area. The partial oxidation of methane to hydrogen and carbon monoxide over Pt- and Rh-based catalysts and the total combustion of hydrocarbons demonstrate the importance of structural identification of catalysts in its working state and the measurement of the catalytic performance at the same time. Moreover, proper cell design is a key both here and in liquid phase reactions including preparation or high pressure reactions. In several cases structural changes during preparation, activation and reaction occur on a subminute scale or the catalyst structure varies inside a reactor as a result of temperature or concentration gradients. This, additionally, requires time and spatial resolution. Examples from time-resolved QEXAFS studies during the partial oxidation of methane over Pt- and Rh-based catalysts demonstrate some of the recent developments of the technique (use not only of Si(111) but also Si(311) crystals, angular encoder, full EXAFS spectra at subsecond recording time, and modulation excitation spectroscopy). In order to obtain spectroscopic information on the oxidation state inside a microreactor, scanning and full field X-ray microscopy with X-ray absorption spectroscopic contrast were achieved under reaction conditions. If a microbeam is applied, fast scanning techniques like QEXAFS are required. In this way, even X-ray absorption spectroscopic tomographic images of a slice of a microreactor were obtained. The studies were recently extended to spatiotemporal studies that give important insight into the dynamics of the catalyst structure in a spatial manner with subsecond time-resolution.

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

Anderson, Brian B.; Kirkegaard, Marie C.; Miskowiec, Andrew J.

Uranyl fluoride (UO 2F 2) is a hygroscopic powder with two main structural phases: an anhydrous crystal and a partially hydrated crystal of the same R¯3m symmetry. The formally closed-shell electron structure of anhydrous UO 2F 2 is amenable to density functional theory calculations. We use density functional perturbation theory (DFPT) to calculate the vibrational frequencies of the anhydrous crystal structure and employ complementary inelastic neutron scattering and temperature-dependent Raman scattering to validate those frequencies. As a model closed-shell actinide, we investigated the effect of LDA, GGA, and non-local vdW functionals as well as the spherically-averaged Hubbard +U correction onmore » vibrational frequencies, electronic structure, and geometry of anhydrous UO 2F 2. A particular choice of U eff = 5.5 eV yields the correct U Oyl bond distance and vibrational frequencies for the characteristic Eg and A1g modes that are within the resolution of experiment. Inelastic neutron scattering and Raman scattering suggest a degree of water coupling to the lattice vibrations in the more experimentally accessible partially hydrated UO 2F 2 system, with the symmetric O-U-O stretching vibration shifted approximately 47 cm -1 lower in energy compared to the anhydrous structure. Evidence of water interaction with the uranyl ion is present from a two-peak decomposition of the uranyl stretching vibration in the Raman spectra and anion hydrogen stretching vibrations in the inelastic neutron scattering spectra. A first-order dehydration phase transition temperature is definitively identified to be 125 °C using temperature-dependent Raman scattering.« less

Orders on Intervals Over Partially Ordered Sets: Extending Allen's Algebra and Interval Graph Results

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

Zapata, Francisco; Kreinovich, Vladik; Joslyn, Cliff A.

2013-08-01

To make a decision, we need to compare the values of quantities. In many practical situations, we know the values with interval uncertainty. In such situations, we need to compare intervals. Allen’s algebra describes all possible relations between intervals on the real line, and ordering relations between such intervals are well studied. In this paper, we extend this description to intervals in an arbitrary partially ordered set (poset). In particular, we explicitly describe ordering relations between intervals that generalize relation between points. As auxiliary results, we provide a logical interpretation of the relation between intervals, and extend the results aboutmore » interval graphs to intervals over posets.« less

Prize for a Faculty Member for Research in and Undergraduate Institution: Higher order corrections to positronium energies

NASA Astrophysics Data System (ADS)

Adkins, Gregory

2016-03-01

Positronium spectroscopy is of continuing interest as a high-precision test of our understanding of binding in QED. Positronium-the electron-positron bound state-represents the purest example of binding in QFT as the constituents are structureless and their interactions are dominated by QED with only negligible contributions from strong or weak effects. Positronium differs from other Coulombic bound systems such as hydrogen or muonium in having maximal recoil (the constituent mass ratio m / M is one) and being subject to real and virtual annihilation into photons. Positronium spectroscopy (n = 1 hyperfine splitting, n = 2 fine structure, and the 2 S - 1 S interval) has reached a precision of order 1MHz , and ongoing experimental efforts may lead to improved results. Theoretical calculations of positronium energies at order mα6 ~ 18 . 7MHz are complete, but only partial results are known at order mα7 ~ 0 . 14MHz . I will report on the status of the positronium energy calculations and present new results for order mα7 contributions. Support provided by the NSF through Grant No. PHY-1404268.

La{sup 3+} doping of the Sr{sub 2}CoWO{sub 6} double perovskite: A structural and magnetic study

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

Lopez, C.A.; Viola, M.C.; Pedregosa, J.C.

2008-11-15

La-doped Sr{sub 2}CoWO{sub 6} double perovskites have been prepared in air in polycrystalline form by solid-state reaction. These materials have been studied by X-ray powder diffraction (XRPD), neutron powder diffraction (NPD) and magnetic susceptibility. The structural refinement was performed from combined XRPD and NPD data (D2B instrument, {lambda}=1.594 A). At room temperature, the replacement of Sr{sup 2+} by La{sup 3+} induces a change of the tetragonal structure, space group I4/m of the undoped Sr{sub 2}CoWO{sub 6} into the distorted monoclinic crystal structure, space group P2{sub 1}/n, Z=2. The structure of La-doped phases contains alternating CoO{sub 6} and (Co/W)O{sub 6} octahedra,more » almost fully ordered. On the other hand, the replacement of Sr{sup 2+} by La{sup 3+} induces a partial replacement of W{sup 6+} by Co{sup 2+} into the B sites, i.e. Sr{sub 2-x}La{sub x}CoW{sub 1-y}Co{sub y}O{sub 6} (y=x/4) with segregation of SrWO{sub 4}. Magnetic and neutron diffraction measurements indicate an antiferromagnetic ordering below T{sub N}=24 K independently of the La-substitution. - Graphical abstract: La-doped Sr{sub 2}CoWO{sub 6} double perovskites have been prepared in polycrystalline form by solid-state reaction. The general formula of these compounds is Sr{sub 2-x}La{sub x}CoW{sub 1-y}Co{sub y}O{sub 6} (y=x/4). XRPD, NPD and magnetic susceptibility studies were performed. The structure of monoclinic La-doped phases contains alternating CoO{sub 6} and (Co/W)O{sub 6} octahedra, almost fully ordered. NPD and magnetic measurements indicate an antiferromagnetic ordering at low temperature.« less

Differential 3D Mueller-matrix mapping of optically anisotropic depolarizing biological layers

NASA Astrophysics Data System (ADS)

Ushenko, O. G.; Grytsyuk, M.; Ushenko, V. O.; Bodnar, G. B.; Vanchulyak, O.; Meglinskiy, I.

2018-01-01

The paper consists of two parts. The first part is devoted to the short theoretical basics of the method of differential Mueller-matrix description of properties of partially depolarizing layers. It was provided the experimentally measured maps of differential matrix of the 2nd order of polycrystalline structure of the histological section of rectum wall tissue. It was defined the values of statistical moments of the1st-4th orders, which characterize the distribution of matrix elements. In the second part of the paper it was provided the data of statistic analysis of birefringence and dichroism of the histological sections of connecting component of vagina wall tissue (normal and with prolapse). It were defined the objective criteria of differential diagnostics of pathologies of vagina wall.

Fundamental aspects of the structural and electrolyte properties of Li2OHCl from simulations and experiment

NASA Astrophysics Data System (ADS)

Howard, Jason; Hood, Zachary D.; Holzwarth, N. A. W.

2017-12-01

Solid-state electrolytes that are compatible with high-capacity electrodes are expected to enable the next generation of batteries. As a promising example, Li2OHCl was reported to have good ionic conductivity and to be compatible with a lithium metal anode even at temperatures above 100 ∘C . In this work, we explore the fundamental properties of Li2OHCl by comparing simulations and experiments. Using calculations based on density functional theory, including both static and dynamic contributions through the quasiharmonic approximation, we model a tetragonal ground state, which is not observed experimentally. An ordered orthorhombic low-temperature phase was also simulated, agreeing with experimental structural analysis of the pristine electrolyte at room temperature. In addition, comparison of the ordered structures with simulations of the disordered cubic phase provide insight into the mechanisms associated with the experimentally observed abrupt increase in ionic conductivity as the system changes from its ordered orthorhombic to its disordered cubic phase. A large Haven ratio for the disordered cubic phase is inferred from the computed tracer diffusion coefficient and measured ionic conductivity, suggesting highly correlated motions of the mobile Li ions in the cubic phase of Li2OHCl . We find that the OH bond orientations participate in gating the Li ion motions which might partially explain the predicted Li-Li correlations.

On the crystal structure of Cr2N precipitates in high-nitrogen austenitic stainless steel. III. Neutron diffraction study on the ordered Cr2N superstructure.

PubMed

Lee, Tae-Ho; Kim, Sung-Joon; Shin, Eunjoo; Takaki, Setsuo

2006-12-01

The ordered structure of Cr(2)N precipitates in high-nitrogen austenitic steel was investigated utilizing high-resolution neutron powder diffractometry (HRPD). On the basis of the Rietveld refinement of neutron diffraction patterns, the ordered Cr2N superstructure was confirmed to be trigonal (space group P31m), with lattice parameters a=4.800 (4) and c=4.472 (5) A, as suggested in previous transmission electron microscopy studies [Lee, Oh, Han, Lee, Kim & Takaki (2005). Acta Cryst. B61, 137-144; Lee, Kim & Takaki (2006). Acta Cryst. B62, 190-196]. The occupancies of the N atoms in four crystallographic sites [1(a), 1(b), 2(d) and 2(c) Wyckoff sites] were determined to be 1.00 (5), 0.0, 0.74 (9) and 0.12 (3), respectively, reflecting a partial disordering of N atoms along the c axis. The position of the metal atom was specified to be x=0.346 (8) and z=0.244 (6), corresponding to a deviation from the ideal position (x=0.333 and z=0.250). This deviation caused the ((1/3 1/3)(0))-type superlattice reflection to appear. A comparison between the ideal and measured crystal structures of Cr2N was performed using a computer simulation of selected-area diffraction patterns.

Molecular dynamics studies of protein folding and aggregation

NASA Astrophysics Data System (ADS)

Ding, Feng

This thesis applies molecular dynamics simulations and statistical mechanics to study: (i) protein folding; and (ii) protein aggregation. Most small proteins fold into their native states via a first-order-like phase transition with a major free energy barrier between the folded and unfolded states. A set of protein conformations corresponding to the free energy barrier, Delta G >> kBT, are the folding transition state ensemble (TSE). Due to their evasive nature, TSE conformations are hard to capture (probability ∝ exp(-DeltaG/k BT)) and characterize. A coarse-grained discrete molecular dynamics model with realistic steric constraints is constructed to reproduce the experimentally observed two-state folding thermodynamics. A kinetic approach is proposed to identify the folding TSE. A specific set of contacts, common to the TSE conformations, is identified as the folding nuclei which are necessary to be formed in order for the protein to fold. Interestingly, the amino acids at the site of the identified folding nuclei are highly conserved for homologous proteins sharing the same structures. Such conservation suggests that amino acids that are important for folding kinetics are under selective pressure to be preserved during the course of molecular evolution. In addition, studies of the conformations close to the transition states uncover the importance of topology in the construction of order parameter for protein folding transition. Misfolded proteins often form insoluble aggregates, amyloid fibrils, that deposit in the extracellular space and lead to a type of disease known as amyloidosis. Due to its insoluble and non-crystalline nature, the aggregation structure and, thus the aggregation mechanism, has yet to be uncovered. Discrete molecular dynamics studies reveal an aggregate structure with the same structural signatures as in experimental observations and show a nucleation aggregation scenario. The simulations also suggest a generic aggregation mechanism that globular proteins under a denaturing environment partially unfold and aggregate by forming stabilizing hydrogen bonds between the backbones of the partial folded substructures. Proteins or peptides rich in alpha-helices also aggregate into beta-rich amyloid fibrils. Upon aggregation, the protein or peptide undergoes a conformational transition from alpha-helices to beta-sheets. The transition of alpha-helix to beta-hairpin (two-stranded beta-sheet) is studied in an all-heavy-atom discrete molecular dynamics model of a polyalanine chain. An entropical driving scenario for the alpha-helix to beta-hairpin transition is discovered.

Polymer Coatings Degradation Properties

DTIC Science & Technology

1985-02-01

undertaken 124). The Box-Jenkins approach first evaluates the partial auto -correlation function and determines the order of the moving average memory function...78 - Tables 15 and 16 show the resalit- f- a, the partial auto correlation plots. Second order moving .-. "ra ;;th -he appropriate lags were...coated films. Kaempf, Guenter; Papenroth, Wolfgang; Kunststoffe Date: 1982 Volume: 72 Number:7 Pages: 424-429 Parameters influencing the accelerated

Predicting laser weld reliability with stochastic reduced-order models. Predicting laser weld reliability

DOE PAGES

Emery, John M.; Field, Richard V.; Foulk, James W.; ...

2015-05-26

Laser welds are prevalent in complex engineering systems and they frequently govern failure. The weld process often results in partial penetration of the base metals, leaving sharp crack-like features with a high degree of variability in the geometry and material properties of the welded structure. Furthermore, accurate finite element predictions of the structural reliability of components containing laser welds requires the analysis of a large number of finite element meshes with very fine spatial resolution, where each mesh has different geometry and/or material properties in the welded region to address variability. We found that traditional modeling approaches could not bemore » efficiently employed. Consequently, a method is presented for constructing a surrogate model, based on stochastic reduced-order models, and is proposed to represent the laser welds within the component. Here, the uncertainty in weld microstructure and geometry is captured by calibrating plasticity parameters to experimental observations of necking as, because of the ductility of the welds, necking – and thus peak load – plays the pivotal role in structural failure. The proposed method is exercised for a simplified verification problem and compared with the traditional Monte Carlo simulation with rather remarkable results.« less

On the classification of scalar evolution equations with non-constant separant

NASA Astrophysics Data System (ADS)

Hümeyra Bilge, Ayşe; Mizrahi, Eti

2017-01-01

The ‘separant’ of the evolution equation u t   =  F, where F is some differentiable function of the derivatives of u up to order m, is the partial derivative \\partial F/\\partial {{u}m}, where {{u}m}={{\\partial}m}u/\\partial {{x}m} . As an integrability test, we use the formal symmetry method of Mikhailov-Shabat-Sokolov, which is based on the existence of a recursion operator as a formal series. The solvability of its coefficients in the class of local functions gives a sequence of conservation laws, called the ‘conserved densities’ {ρ(i)}, i=-1,1,2,3,\\ldots . We apply this method to the classification of scalar evolution equations of orders 3≤slant m≤slant 15 , for which {ρ(-1)}={≤ft[\\partial F/\\partial {{u}m}\\right]}-1/m} and {{ρ(1)} are non-trivial, i.e. they are not total derivatives and {ρ(-1)} is not linear in its highest order derivative. We obtain the ‘top level’ parts of these equations and their ‘top dependencies’ with respect to the ‘level grading’, that we defined in a previous paper, as a grading on the algebra of polynomials generated by the derivatives u b+i , over the ring of {{C}∞} functions of u,{{u}1},\\ldots,{{u}b} . In this setting b and i are called ‘base’ and ‘level’, respectively. We solve the conserved density conditions to show that if {ρ(-1)} depends on u,{{u}1},\\ldots,{{u}b}, then, these equations are level homogeneous polynomials in {{u}b+i},\\ldots,{{u}m} , i≥slant 1 . Furthermore, we prove that if {ρ(3)} is non-trivial, then {ρ(-1)}={≤ft(α ub2+β {{u}b}+γ \\right)}1/2} , with b≤slant 3 while if {{ρ(3)} is trivial, then {ρ(-1)}={≤ft(λ {{u}b}+μ \\right)}1/3} , where b≤slant 5 and α, β, γ, λ and μ are functions of u,\\ldots,{{u}b-1} . We show that the equations that we obtain form commuting flows and we construct their recursion operators that are respectively of orders 2 and 6 for non-trivial and trivial {{ρ(3)} respectively. Omitting lower order dependencies, we show that equations with non-trivial {ρ(3)} and b  =  3 are symmetries of the ‘essentially non-linear third order equation’ for trivial {ρ(3)} , the equations with b  =  5 are symmetries of a non-quasilinear fifth order equation obtained in previous work, while for b  =  3, 4 they are symmetries of quasilinear fifth order equations.

Modelling by partial least squares the relationship between the HPLC mobile phases and analytes on phenyl column.

PubMed

Markopoulou, Catherine K; Kouskoura, Maria G; Koundourellis, John E

2011-06-01

Twenty-five descriptors and 61 structurally different analytes have been used on a partial least squares (PLS) to latent structure technique in order to study chromatographically their interaction mechanism on a phenyl column. According to the model, 240 different retention times of the analytes, expressed as Y variable (log k), at different % MeOH mobile-phase concentrations have been correlated with their theoretical most important structural or molecular descriptors. The goodness-of-fit was estimated by the coefficient of multiple determinations r(2) (0.919), and the root mean square error of estimation (RMSEE=0.1283) values with a predictive ability (Q(2)) of 0.901. The model was further validated using cross-validation (CV), validated by 20 response permutations r(2) (0.0, 0.0146), Q(2) (0.0, -0.136) and validated by external prediction. The contribution of certain mechanism interactions between the analytes, the mobile phase and the column, proportional or counterbalancing is also studied. Trying to evaluate the influence on Y of every variable in a PLS model, VIP (variables importance in the projection) plot provides evidence that lipophilicity (expressed as Log D, Log P), polarizability, refractivity and the eluting power of the mobile phase are dominant in the retention mechanism on a phenyl column. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Comparing two tetraalkylammonium ionic liquids. I. Liquid phase structure

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

Lima, Thamires A.; Paschoal, Vitor H.; Faria, Luiz F. O.

2016-06-14

X-ray scattering experiments at room temperature were performed for the ionic liquids n-butyl-trimethylammonium bis(trifluoromethanesulfonyl)imide, [N{sub 1114}][NTf{sub 2}], and methyl-tributylammonium bis(trifluoromethanesulfonyl)imide, [N{sub 1444}][NTf{sub 2}]. The peak in the diffraction data characteristic of charge ordering in [N{sub 1444}][NTf{sub 2}] is shifted to longer distances in comparison to [N{sub 1114}][NTf{sub 2}], but the peak characteristic of short-range correlations is shifted in [N{sub 1444}][NTf{sub 2}] to shorter distances. Molecular dynamics (MD) simulations were performed for these ionic liquids using force fields available from the literature, although with new sets of partial charges for [N{sub 1114}]{sup +} and [N{sub 1444}]{sup +} proposed in this work.more » The shifting of charge and adjacency peaks to opposite directions in these ionic liquids was found in the static structure factor, S(k), calculated by MD simulations. Despite differences in cation sizes, the MD simulations unravel that anions are allowed as close to [N{sub 1444}]{sup +} as to [N{sub 1114}]{sup +} because anions are located in between the angle formed by the butyl chains. The more asymmetric molecular structure of the [N{sub 1114}]{sup +} cation implies differences in partial structure factors calculated for atoms belonging to polar or non-polar parts of [N{sub 1114}][NTf{sub 2}], whereas polar and non-polar structure factors are essentially the same in [N{sub 1444}][NTf{sub 2}]. Results of this work shed light on controversies in the literature on the liquid structure of tetraalkylammonium based ionic liquids.« less

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

Continuous and Discrete Structured Population Models with Applications to Epidemiology and Marine Mammals

NASA Astrophysics Data System (ADS)

Tang, Tingting

In this dissertation, we develop structured population models to examine how changes in the environmental affect population processes. In Chapter 2, we develop a general continuous time size structured model describing a susceptible-infected (SI) population coupled with the environment. This model applies to problems arising in ecology, epidemiology, and cell biology. The model consists of a system of quasilinear hyperbolic partial differential equations coupled with a system of nonlinear ordinary differential equations that represent the environment. We develop a second-order high resolution finite difference scheme to numerically solve the model. Convergence of this scheme to a weak solution with bounded total variation is proved. We numerically compare the second order high resolution scheme with a first order finite difference scheme. Higher order of convergence and high resolution property are observed in the second order finite difference scheme. In addition, we apply our model to a multi-host wildlife disease problem, questions regarding the impact of the initial population structure and transition rate within each host are numerically explored. In Chapter 3, we use a stage structured matrix model for wildlife population to study the recovery process of the population given an environmental disturbance. We focus on the time it takes for the population to recover to its pre-event level and develop general formulas to calculate the sensitivity or elasticity of the recovery time to changes in the initial population distribution, vital rates and event severity. Our results suggest that the recovery time is independent of the initial population size, but is sensitive to the initial population structure. Moreover, it is more sensitive to the reduction proportion to the vital rates of the population caused by the catastrophe event relative to the duration of impact of the event. We present the potential application of our model to the amphibian population dynamic and the recovery of a certain plant population. In addition, we explore, in details, the application of the model to the sperm whale population in Gulf of Mexico after the Deepwater Horizon oil spill. In Chapter 4, we summarize the results from Chapter 2 and Chapter 3 and explore some further avenues of our research.

Developing silvicultural systems based on partial cutting in western hemlock–Sitka spruce stands of southeast Alaska.

Treesearch

Robert L. Deal; J.C. Tappeiner; Paul E. Hennon

2002-01-01

The effects of partial cutting on species composition, stand structure and growth, tree size distribution, and tree disease and mortality were evaluated on 73 plots in 18 stands that were harvested 12–96 years ago in southeast Alaska. Partially-cut stands had diverse and highly complex stand structures similar to uncut stands. Sitka spruce was maintained in mixed...

Effects of inherent/enhanced solid acidity and morphology of diatomite templates on the synthesis and porosity of hierarchically porous carbon.

PubMed

Liu, Dong; Yuan, Peng; Tan, Daoyong; Liu, Hongmei; Fan, Mingde; Yuan, Aihua; Zhu, Jianxi; He, Hongping

2010-12-21

The inherent or enhanced solid acidity of raw or activated diatomite is found to have significant effects on the synthesis of hierarchically porous diatomite-templated carbon with high surface area and special porous structure. The solid acidity makes raw/activated diatomite a catalyst for the generation of porous carbon, and the porous parameters of the carbon products are strongly dependent on the solid acidity of diatomite templates. The morphology of diatomite also dramatically affects the textural structure of porous carbon. Two types of macroporous structures in the carbon product, the partially solid pillars and the ordered hollow tubes, derive from the replication of the central and the edge pores of diatom shell, respectively. The hierarchically porous carbon shows good capability for the adsorption of solvent naphtha and H(2), enabling potential applications in adsorption and gas storage.

Understanding Asteroid Disruptions Using Very Young Dust Bands

NASA Astrophysics Data System (ADS)

Espy Kehoe, Ashley J.; Kehoe, T. J.; Colwell, J. E.; Dermott, S. F.

2013-10-01

Zodiacal dust bands are structures that result from the dynamical sculpting of the dust particles released in the catastrophic disruption of an asteroid. Partial dust bands are the recently discovered younger siblings of the dust bands, ones that are still forming and due to very recent disruptions within the last few hundred thousand years. During the early stages of formation, these structures retain information on the original catastrophic disruptions that produced them (since the dust has not yet been lost or significantly altered by orbital or collisional decay). The first partial dust band, at about 17 degrees latitude, was revealed using a very precise method of co-adding the IRAS data set. We have shown that these partial dust bands exhibit structure consistent with a forming band, can be used to constrain the original size distribution of the dust produced in the catastrophic disruption of an asteroid, and these very young structures also allow a much better estimate of the total amount of dust released in the disruption. In order to interpret the observations and constrain the parameters of the dust injected into the cloud following an asteroid disruption, we have developed detailed models of the dynamical evolution of the dust that makes up the band. We model the dust velocity distribution resulting from the initial impact and then track the orbital evolution of the dust under the effects of gravitational perturbations from all the planets as well as radiative forces of Poynting-Robertson drag, solar wind drag and radiation pressure and use these results to produce maps of the thermal emission. Through the comparison of our newly completed dynamical evolution models with the coadded observations, we can put constraints on the parameters of dust producing the band. We confirm the source of the band as the very young Emilkowalski cluster ( <250,000 years; Nesvorny et al., 2003) and present our most recent estimates of the size-distribution and cross-sectional area of material in the band and discuss the implications of these constraints on the temporal evolution of the zodiacal cloud and to the structure of the parent asteroid.

Partial Prestress Concrete Beams Reinforced Concrete Column Joint Earthquake Resistant On Frame Structure Building

NASA Astrophysics Data System (ADS)

Astawa, M. D.; Kartini, W.; Lie, F. X. E.

2018-01-01

Floor Building that requires a large space such as for the meeting room, so it must remove the column in the middle of the room, then the span beam above the room will be long. If the beam of structural element with a span length reaches 15.00 m, then it is less effective and efficient using a regular Reinforced Concrete Beam because it requires a large section dimension, and will reduce the beauty of the view in terms of aesthetics of Architecture. In order to meet these criteria, in this design will use partial prestressing method with 400/600 mm section dimension, assuming the partial Prestressed Beam structure is still able to resist the lateral force of the earthquake. The design of the reinforcement has taken into account to resist the moment due to the gravitational load and lateral forces. The earthquake occurring on the frame structure of the building. In accordance with the provisions, the flexural moment capacity of the tendon is permitted only by 25% of the total bending moment on support of the beam, while the 75% will be charged to the reinforcing steel. Based on the analysis result, bring ini 1 (one) tendon contains 6 strand with diameter 15,2 mm. On the beam pedestal, requires 5D25 tensile reinforcement and 3D25 for the compression reinforcement, for shear reinforcement on the pedestal using Ø10-100 mm. Dimensional column section are 600/600 mm with longitudinal main reinforcement of 12D25, and transverse reinforcement Ø10-150. At the core of the beam-column joint, use the transversal reinforcement Ø10-100 mm. The moment of Column versus Beam Moment ∑Me > 1.2 Mg, with a value of 906.99 kNm > 832.25 kNm, qualify for ductility and Strong Columns-weak beam. Capacity of contribution bending moment of Strand Tendon’s is 23.95% from the total bending moment capacity of the beam, meaning in accordance with the provisions. Thus, the stability and ductility structure of Beam-Column joint is satisfy the requirements of SNI 2847: 2013 and ACI 318-11.

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

Thermodynamic Stability of Ice II and Its Hydrogen-Disordered Counterpart: Role of Zero-Point Energy.

PubMed

Nakamura, Tatsuya; Matsumoto, Masakazu; Yagasaki, Takuma; Tanaka, Hideki

2016-03-03

We investigate why no hydrogen-disordered form of ice II has been found in nature despite the fact that most of hydrogen-ordered ices have hydrogen-disordered counterparts. The thermodynamic stability of a set of hydrogen-ordered ice II variants relative to ice II is evaluated theoretically. It is found that ice II is more stable than the disordered variants so generated as to satisfy the simple ice rule due to the lower zero-point energy as well as the pair interaction energy. The residual entropy of the disordered ice II phase gradually compensates the unfavorable free energy with increasing temperature. The crossover, however, occurs at a high temperature well above the melting point of ice III. Consequently, the hydrogen-disordered phase does not exist in nature. The thermodynamic stability of partially hydrogen-disordered ices is also scrutinized by examining the free-energy components of several variants obtained by systematic inversion of OH directions in ice II. The potential energy of one variant is lower than that of the ice II structure, but its Gibbs free energy is slightly higher than that of ice II due to the zero-point energy. The slight difference in the thermodynamic stability leaves the possibility of the partial hydrogen-disorder in real ice II.

Photoelectron Diffraction and Holography Studies of 2D Materials and Interfaces

NASA Astrophysics Data System (ADS)

Kuznetsov, Mikhail V.; Ogorodnikov, Ilya I.; Usachov, Dmitry Yu.; Laubschat, Clemens; Vyalikh, Denis V.; Matsui, Fumihiko; Yashina, Lada V.

2018-06-01

Photoelectron diffraction (XPD) and holography (XPH) are powerful spectroscopic methods that allow comprehensive exploration and characterization of certain structural properties of materials, in particular those of 2D systems and interfaces. Recent developments in XPD and XPH are especially impressive when they are applied to partially disordered systems such as intercalation compounds, doped graphene, buffer layers or adsorbates and imperfectly ordered germanene and phoshporene. In our brief review, we sum up the advances in XPD and XPH studies of 2D materials and discuss the unique opportunities granted by these two interrelated methods.

The solubilization of fatty acids in systems based on block copolymers and nonionic surfactants

NASA Astrophysics Data System (ADS)

Mirgorodskaya, A. B.; Yatskevich, E. I.; Zakharova, L. Ya.

2010-12-01

The solubilizing action of micellar, microemulsion, and polymer-colloid systems formed on the basis of biologically compatible amphiphilic polymers and nonionic surfactants on capric, lauric, palmitic, and stearic acids was characterized quantitatively. Systems based on micelle forming oxyethyl compounds increased the solubility of fatty acids by more than an order of magnitude. Acid molecules incorporated into micelles increased their size and caused structural changes. Solubilization was accompanied by complete or partial destruction of intrinsic acid associates and an increase in their p K a by 1.5-2 units compared with water.

Electron-Impact Excitation Cross Sections for Modeling Non-Equilibrium Gas

NASA Technical Reports Server (NTRS)

Huo, Winifred M.; Liu, Yen; Panesi, Marco; Munafo, Alessandro; Wray, Alan; Carbon, Duane F.

2015-01-01

In order to provide a database for modeling hypersonic entry in a partially ionized gas under non-equilibrium, the electron-impact excitation cross sections of atoms have been calculated using perturbation theory. The energy levels covered in the calculation are retrieved from the level list in the HyperRad code. The downstream flow-field is determined by solving a set of continuity equations for each component. The individual structure of each energy level is included. These equations are then complemented by the Euler system of equations. Finally, the radiation field is modeled by solving the radiative transfer equation.

Quantum-state reconstruction by maximizing likelihood and entropy.

PubMed

Teo, Yong Siah; Zhu, Huangjun; Englert, Berthold-Georg; Řeháček, Jaroslav; Hradil, Zdeněk

2011-07-08

Quantum-state reconstruction on a finite number of copies of a quantum system with informationally incomplete measurements, as a rule, does not yield a unique result. We derive a reconstruction scheme where both the likelihood and the von Neumann entropy functionals are maximized in order to systematically select the most-likely estimator with the largest entropy, that is, the least-bias estimator, consistent with a given set of measurement data. This is equivalent to the joint consideration of our partial knowledge and ignorance about the ensemble to reconstruct its identity. An interesting structure of such estimators will also be explored.

Electronic structure and magnetism of epitaxial Ni-Mn-Ga(-Co) thin films with partial disorder: a view across the phase transition

NASA Astrophysics Data System (ADS)

Schleicher, B.; Klar, D.; Ollefs, K.; Diestel, A.; Walecki, D.; Weschke, E.; Schultz, L.; Nielsch, K.; Fähler, S.; Wende, H.; Gruner, M. E.

2017-11-01

The influence of Co-doping in off-stoichiometric Ni-Mn-Ga and Ni-Mn-Ga-Co thin films on the magnetic coupling of the atoms is investigated with x-ray magnetic circular dichroism in both the martensitic as well as austenitic phase, respectively. Additionally, first principles calculations were performed to compare the experimentally obtained absorption spectra with theoretical predictions. Calculated exchange constants and density of states for the different atomic sites underline the large influence of chemical and magnetic order on the magnetocaloric properties of the material.

Dynamic Decision Making under Uncertainty and Partial Information

DTIC Science & Technology

2017-01-30

order to address these problems, we investigated efficient computational methodologies for dynamic decision making under uncertainty and partial...information. In the course of this research, we developed and studied efficient simulation-based methodologies for dynamic decision making under...uncertainty and partial information; (ii) studied the application of these decision making models and methodologies to practical problems, such as those

11. DETAIL VIEW OF DAM 87, SHOWING STOPLOG STRUCTURE (PARTIALLY ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

11. DETAIL VIEW OF DAM 87, SHOWING STOPLOG STRUCTURE (PARTIALLY HIDDEN BY MARSH GRASSES IN LOWER PART OF PHOTO) AT RIGHT (WEST) END OF SPILLWAY - Upper Souris National Wildlife Refuge, Dam 87, Souris River Basin, Foxholm, Surrey (England), ND

Salt bridge as a gatekeeper against partial unfolding.

PubMed

Hinzman, Mark W; Essex, Morgan E; Park, Chiwook

2016-05-01

Salt bridges are frequently observed in protein structures. Because the energetic contribution of salt bridges is strongly dependent on the environmental context, salt bridges are believed to contribute to the structural specificity rather than the stability. To test the role of salt bridges in enhancing structural specificity, we investigated the contribution of a salt bridge to the energetics of native-state partial unfolding in a cysteine-free version of Escherichia coli ribonuclease H (RNase H*). Thermolysin cleaves a protruding loop of RNase H(*) through transient partial unfolding under native conditions. Lys86 and Asp108 in RNase H(*) form a partially buried salt bridge that tethers the protruding loop. Investigation of the global stability of K86Q/D108N RNase H(*) showed that the salt bridge does not significantly contribute to the global stability. However, K86Q/D108N RNase H(*) is greatly more susceptible to proteolysis by thermolysin than wild-type RNase H(*) is. The free energy for partial unfolding determined by native-state proteolysis indicates that the salt bridge significantly increases the energy for partial unfolding by destabilizing the partially unfolded form. Double mutant cycles with single and double mutations of the salt bridge suggest that the partially unfolded form is destabilized due to a significant decrease in the interaction energy between Lys86 and Asp108 upon partial unfolding. This study demonstrates that, even in the case that a salt bridge does not contribute to the global stability, the salt bridge may function as a gatekeeper against partial unfolding that disturbs the optimal geometry of the salt bridge. © 2016 The Protein Society.

Structure and energetics of extended defects in ice Ih

NASA Astrophysics Data System (ADS)

Silva Junior, Domingos L.; de Koning, Maurice

2012-01-01

We consider the molecular structure and energetics of extended defects in proton-disordered hexagonal ice Ih. Using plane-wave density functional theory (DFT) calculations, we compute the energetics of stacking faults and determine the structure of the 30∘ and 90∘ partial dislocations on the basal plane. Consistent with experimental data, the formation energies of all fully reconstructed stacking faults are found to be very low. This is consistent with the idea that basal-plane glide dislocations in ice Ih are dissociated into partial dislocations separated by an area of stacking fault. For both types of partial dislocation we find a strong tendency toward core reconstruction through pairwise hydrogen-bond reformation. In the case of the 30∘ dislocation, the pairwise hydrogen-bond formation leads to a period-doubling core structure equivalent to that seen in zinc-blende semiconductor crystals. For the 90∘ partial we consider two possible core reconstructions, one in which the periodicity of the structure along the core remains unaltered and another in which it is doubled. The latter is preferred, although the energy difference between both is rather small, so that a coexistence of both reconstructions appears plausible. Our results imply that a mobility theory for dislocations on the basal plane in ice Ih should be based on the idea of reconstructed partial dislocations.

Short-range magnetic order, irreversibility and giant magnetoresistance near the triple points in the (x, T) magnetic phase diagram of ZrMn6Sn6-xGax

NASA Astrophysics Data System (ADS)

Mazet, T.; Ihou-Mouko, H.; Marêché, J.-F.; Malaman, B.

2010-04-01

We have studied pseudo-layered ZrMn6Sn6-xGax intermetallics (0.55 ≤ x ≤ 0.81) using magnetic, magnetoresistivity and powder neutron diffraction measurements. All the alloys studied have magnetic ordering temperatures in the 450-490 K temperature range. They present complex temperature-dependent partially disordered magnetic structures whose ferromagnetic component develops upon increasing the Ga content. ZrMn6Sn6-xGax alloys with x ≤ 0.69 are essentially collinear antiferromagnets at high-temperature and adopt antifan-like arrangements at low temperature. For x ≥ 0.75, the alloys order ferromagnetically and evolve to a fan-like structure upon cooling. The intermediate compositions (x = 0.71 and 0.73) present a canted fan-like order at high temperature and another kind of antifan-like arrangement at low temperature. The degree of short-range order tends to increase upon approaching the intermediate compositions. The (x, T) phase diagram contains two triple points (x ~ 0.70; T ~ 460 K and x ~ 0.74; T ~ 455 K), where the paramagnetic, an incommensurate and a commensurate phases meet, which possess some of the features of Lifshitz point. Irreversibilities manifest in the low-temperature magnetization curves at the antifan-fan or fan-ferromagnetic boundaries as well as inside the fan region. Giant magnetoresistance is observed, even above room temperature.

Structural dependence of MEH-PPV chromism in solution.

PubMed

de Magalhães, Carlos E T; Savedra, Ranylson M L; Dias, Karina S; Ramos, Rodrigo; Siqueira, Melissa F

2017-03-01

The chromism observed in the MEH-PPV polymer in tetrahydrofuran (THF) solution is discussed as a function of the structural morphology of the backbone chains. To evaluate this phenomenon, we carried out simulations employing a hybrid methodology using molecular dynamics and quantum mechanical approaches. Our results support the hypothesis that the morphological order-disorder transition is related to the change from red to blue phase observed experimentally. The morphological disorder is associated with total or partial twisted arrangements in the polymer backbone, which induces an electronic conjugation length more confined to shorter segments. In addition, the main band of the MEH-PPV UV-Vis spectrum at the lower wavelength is related to the blue phase, in contrast to the red phase found for the more planar backbone chains.

Lattice-mismatched GaInP LED devices and methods of fabricating same

DOEpatents

Mascarenhas, Angelo; Steiner, Myles A; Bhusal, Lekhnath; Zhang, Yong

2014-10-21

A method (100) of fabricating an LED or the active regions of an LED and an LED (200). The method includes growing, depositing or otherwise providing a bottom cladding layer (208) of a selected semiconductor alloy with an adjusted bandgap provided by intentionally disordering the structure of the cladding layer (208). A first active layer (202) may be grown above the bottom cladding layer (208) wherein the first active layer (202) is fabricated of the same semiconductor alloy, with however, a partially ordered structure. The first active layer (202) will also be fabricated to include a selected n or p type doping. The method further includes growing a second active layer (204) above the first active layer (202) where the second active layer (204) Is fabricated from the same semiconductor alloy.

Structure of the membrane channel porin from Rhodopseudomonas blastica at 2.0 A resolution.

PubMed Central

Kreusch, A.; Neubüser, A.; Schiltz, E.; Weckesser, J.; Schulz, G. E.

1994-01-01

The crystal structure of a membrane channel, homotrimeric porin from Rhodopseudomonas blastica has been determined at 2.0 A resolution by multiple isomorphous replacement and structural refinement. The current model has an R-factor of 16.5% and consists of 289 amino acids, 238 water molecules, and 3 detergent molecules per subunit. The partial protein sequence and subsequently the complete DNA sequence were determined. The general architecture is similar to those of the structurally known porins. As a particular feature there are 3 adjacent binding sites for n-alkyl chains at the molecular 3-fold axis. The side chain arrangement in the channel indicates a transverse electric field across each of the 3 pore eyelets, which may explain the discrimination against nonpolar solutes. Moreover, there are 2 significantly ordered girdles of aromatic residues at the nonpolar/polar borderlines of the interface between protein and membrane. Possibly, these residues shield the polypeptide conformation against adverse membrane fluctuations. PMID:8142898

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

NASA Technical Reports Server (NTRS)

Brewer, Amy R.

2011-01-01

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

POOL server: machine learning application for functional site prediction in proteins.

PubMed

Somarowthu, Srinivas; Ondrechen, Mary Jo

2012-08-01

We present an automated web server for partial order optimum likelihood (POOL), a machine learning application that combines computed electrostatic and geometric information for high-performance prediction of catalytic residues from 3D structures. Input features consist of THEMATICS electrostatics data and pocket information from ConCavity. THEMATICS measures deviation from typical, sigmoidal titration behavior to identify functionally important residues and ConCavity identifies binding pockets by analyzing the surface geometry of protein structures. Both THEMATICS and ConCavity (structure only) do not require the query protein to have any sequence or structure similarity to other proteins. Hence, POOL is applicable to proteins with novel folds and engineered proteins. As an additional option for cases where sequence homologues are available, users can include evolutionary information from INTREPID for enhanced accuracy in site prediction. The web site is free and open to all users with no login requirements at http://www.pool.neu.edu. m.ondrechen@neu.edu Supplementary data are available at Bioinformatics online.

Structure-activity relationships between sterols and their thermal stability in oil matrix.

PubMed

Hu, Yinzhou; Xu, Junli; Huang, Weisu; Zhao, Yajing; Li, Maiquan; Wang, Mengmeng; Zheng, Lufei; Lu, Baiyi

2018-08-30

Structure-activity relationships between 20 sterols and their thermal stabilities were studied in a model oil system. All sterol degradations were found to be consistent with a first-order kinetic model with determination of coefficient (R 2 ) higher than 0.9444. The number of double bonds in the sterol structure was negatively correlated with the thermal stability of sterol, whereas the length of the branch chain was positively correlated with the thermal stability of sterol. A quantitative structure-activity relationship (QSAR) model to predict thermal stability of sterol was developed by using partial least squares regression (PLSR) combined with genetic algorithm (GA). A regression model was built with R 2 of 0.806. Almost all sterol degradation constants can be predicted accurately with R 2 of cross-validation equals to 0.680. Four important variables were selected in optimal QSAR model and the selected variables were observed to be related with information indices, RDF descriptors, and 3D-MoRSE descriptors. Copyright © 2018 Elsevier Ltd. All rights reserved.

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

Shimura, Gen, E-mail: shimura.gen@b.mbox.nagoya-u.ac.jp; Shirako, Yuichi; Niwa, Ken

ABSTRACT: The synthesis of multicomponent perovskites (Ln{sub 0.25}Mn{sub 0.75})(Al{sub 0.25}Ti{sub 0.75})O{sub 3} (Ln=La, Pr, Nd, Sm, Gd, Tb, Dy, Y) have been investigated using a high-pressure and high-temperature (6 GPa, 1175 °C) technique. When Ln{sup 3+} is larger La{sup 3+}, Pr{sup 3+}, Nd{sup 3+}, the A-site ordered perovskites, LnMn{sub 3}(Al{sub 0.25}Ti{sub 0.75}){sub 4}O{sub 12} in Im-3, have been successfully synthesized. The A-site partially disordered one, (Sm{sub 0.80}Mn{sub 0.20})(Sm{sub 0.07}Mn{sub 0.93}){sub 3}(Al{sub 0.25}Ti{sub 0.75}){sub 4}O{sub 12} is also obtained. In the case of smaller Gd{sup 3+}, Tb{sup 3+}, Dy{sup 3+}, we have obtained no single phase but two decomposed perovskite phases.more » When Ln{sup 3+} is much smaller Y{sup 3+}, it is crystallized as an A-site disorder one in Pnma. The Rietveld structural refinements of the A-site ordered and partially disordered perovskites indicate that the tilting of (Al/Ti)O{sub 6} octahedrons for the A-site ions ordering is correlated with the (Al/Ti)–O and Ln–O bond lengths to optimize the coordination of the A- and A′-sites. The phase stability of the A-site ordered perovskites is discussed from the viewpoint of this correlation. - Graphical abstract: Ln{sup 3+} (VIII) ionic radius dependence of BO{sub 6} octahedron tilt angle and A/B–O distance of Im-3 perovskites (Ln{sub 0.25}Mn{sub 0.75})(Al{sub 0.25}Ti{sub 0.75})O{sub 3} (Ln=La-Sm).« less

Topological Ordering and Viscosity in the Glassy Ge-Se System: The Search for a Structural or Dynamical Signature of the Intermediate Phase

NASA Astrophysics Data System (ADS)

Zeidler, Anita; Salmon, Philip S.; Whittaker, Dean A. J.; Pizzey, Keiron J.; Hannon, Alex C.

2017-11-01

The topological ordering of the network structure in vitreous Ge_xSe_{1-x} was investigated across most of the glass-forming region (0 ≤ x ≤ 0.4) by using high-resolution neutron diffraction to measure the Bhatia-Thornton number-number partial structure factor. This approach gives access to the composition dependence of the mean coordination number \\bar{n} and correlation lengths associated with the network ordering. The thermal properties of the samples were also measured by using temperature-modulated differential scanning calorimetry. The results do not point to a structural origin of the so-called intermediate phase, which in our work is indicated for the composition range 0.175(8) ≤ x ≤ 0.235(8) by a vanishingly-small non-reversing enthalpy near the glass transition. The midpoint of this range coincides with the mean-field expectation of a floppy-to-rigid transition at x = 0.20. The composition dependence of the liquid viscosity, as taken from the literature, was also investigated to look for a dynamical origin of the intermediate phase, using the Mauro-Yue-Ellison-Gupta-Allan (MYEGA) model to estimate the viscosity at the liquidus temperature. The evidence points to a maximum in the viscosity at the liquidus temperature, and a minimum in the fragility index, for the range 0.20 ≤ x ≤ 0.22. The utility of the intermediate phase as a predictor of the material properties in network glass-forming systems is discussed.

Online Learning of Genetic Network Programming and its Application to Prisoner’s Dilemma Game

NASA Astrophysics Data System (ADS)

Mabu, Shingo; Hirasawa, Kotaro; Hu, Jinglu; Murata, Junichi

A new evolutionary model with the network structure named Genetic Network Programming (GNP) has been proposed recently. GNP, that is, an expansion of GA and GP, represents solutions as a network structure and evolves it by using “offline learning (selection, mutation, crossover)”. GNP can memorize the past action sequences in the network flow, so it can deal with Partially Observable Markov Decision Process (POMDP) well. In this paper, in order to improve the ability of GNP, Q learning (an off-policy TD control algorithm) that is one of the famous online methods is introduced for online learning of GNP. Q learning is suitable for GNP because (1) in reinforcement learning, the rewards an agent will get in the future can be estimated, (2) TD control doesn’t need much memory and can learn quickly, and (3) off-policy is suitable in order to search for an optimal solution independently of the policy. Finally, in the simulations, online learning of GNP is applied to a player for “Prisoner’s dilemma game” and its ability for online adaptation is confirmed.

Two-dimensional mesh embedding for Galerkin B-spline methods

NASA Technical Reports Server (NTRS)

Shariff, Karim; Moser, Robert D.

1995-01-01

A number of advantages result from using B-splines as basis functions in a Galerkin method for solving partial differential equations. Among them are arbitrary order of accuracy and high resolution similar to that of compact schemes but without the aliasing error. This work develops another property, namely, the ability to treat semi-structured embedded or zonal meshes for two-dimensional geometries. This can drastically reduce the number of grid points in many applications. Both integer and non-integer refinement ratios are allowed. The report begins by developing an algorithm for choosing basis functions that yield the desired mesh resolution. These functions are suitable products of one-dimensional B-splines. Finally, test cases for linear scalar equations such as the Poisson and advection equation are presented. The scheme is conservative and has uniformly high order of accuracy throughout the domain.

Intraoperative laparoscopic complications for urological cancer procedures.

PubMed

Montes, Sergio Fernández-Pello; Rodríguez, Ivan Gonzalez; Ugarteburu, Rodrigo Gil; Villamil, Luis Rodríguez; Mendez, Begoña Diaz; Gil, Patricio Suarez; Madera, Javier Mosquera

2015-05-16

To structure the rate of intraoperative complications that requires an intraoperative or perioperative resolution. We perform a literature review of Medline database. The research was focused on intraoperative laparoscopic procedures inside the field of urological oncology. General rate of perioperative complications in laparoscopic urologic surgery is described to be around 12.4%. Most of the manuscripts published do not make differences between pure intraoperative, intraoperative with postoperative consequences and postoperative complications. We expose a narrative statement of complications, possible solutions and possible preventions for most frequent retroperitoneal and pelvic laparoscopic surgery. We expose the results with the following order: retroperitoneal laparoscopic surgery (radical nephrectomy, partial nephrectomy, nephroureterectomy and adrenalectomy) and pelvic laparoscopic surgery (radical prostatectomy and radical cystectomy). Intraoperative complications vary from different series. More scheduled reports should be done in order to better understand the real rates of complications.

Prediction model of sinoatrial node field potential using high order partial least squares.

PubMed

Feng, Yu; Cao, Hui; Zhang, Yanbin

2015-01-01

High order partial least squares (HOPLS) is a novel data processing method. It is highly suitable for building prediction model which has tensor input and output. The objective of this study is to build a prediction model of the relationship between sinoatrial node field potential and high glucose using HOPLS. The three sub-signals of the sinoatrial node field potential made up the model's input. The concentration and the actuation duration of high glucose made up the model's output. The results showed that on the premise of predicting two dimensional variables, HOPLS had the same predictive ability and a lower dispersion degree compared with partial least squares (PLS).

Perovskite Oxide Thin Film Growth, Characterization, and Stability

NASA Astrophysics Data System (ADS)

Izumi, Andrew

Studies into a class of materials known as complex oxides have evoked a great deal of interest due to their unique magnetic, ferroelectric, and superconducting properties. In particular, materials with the ABO3 perovskite structure have highly tunable properties because of the high stability of the structure, which allows for large scale doping and strain. This also allows for a large selection of A and B cations and valences, which can further modify the material's electronic structure. Additionally, deposition of these materials as thin films and superlattices through techniques such as pulsed laser deposition (PLD) results in novel properties due to the reduced dimensionality of the material. The novel properties of perovskite oxide heterostructures can be traced to a several sources, including chemical intermixing, strain and defect formation, and electronic reconstruction. The correlations between microstructure and physical properties must be investigated by examining the physical and electronic structure of perovskites in order to understand this class of materials. Some perovskites can undergo phase changes due to temperature, electrical fields, and magnetic fields. In this work we investigated Nd0.5Sr 0.5MnO3 (NSMO), which undergoes a first order magnetic and electronic transition at T=158K in bulk form. Above this temperature NSMO is a ferromagnetic metal, but transitions into an antiferromagnetic insulator as the temperature is decreased. This rapid transition has interesting potential in memory devices. However, when NSMO is deposited on (001)-oriented SrTiO 3 (STO) or (001)-oriented (LaAlO3)0.3-(Sr 2AlTaO6)0.7 (LSAT) substrates, this transition is lost. It has been reported in the literature that depositing NSMO on (110)-oriented STO allows for the transition to reemerge due to the partial epitaxial growth, where the NSMO film is strained along the [001] surface axis and partially relaxed along the [11¯0] surface axis. This allows the NSMO film enough freedom of movement to undergo a shear strain along the [11¯0] axes, allowing the NSMO film to switch phases. It was found that the desired magnetic and electrical properties were closely tied to the structural properties, which were highly sensitive to the precise growth conditions. These perovskite oxides can be further geometrically constrained by patterning, resulting in additional novel magnetic and electrical properties. One such method of patterning involves implanting Ar into a film to locally destabilize the ordered perovskite structure, therefore suppress the magnetic and electrical properties. However, to fully integrate this technique into devices which require multi-planar processes, the ability for a patterned perovskite film to withstand high temperature anneals is crucial in creating more advanced structures. The stability of Ar-implanted La0.7Sr0.3MnO 3 (LSMO) thin films was studied upon annealing at 400°C, 500°C, and 600°C. The LSMO retained its amorphous structure with little ferromagnetism after a 400°C anneal, but anneals at 500°C and 600°C resulted in partial recrystallization and a return of the ferromagnetic properties. This recrystallized film displayed semiconducting properties with a lower Curie temperature than the as deposited film. The deposition of an La 0.7Sr0.3FeO3 (LSFO) film onto an Ar implanted LSMO film at 400°C caused the LSMO film to almost fully recrystallize, suggesting that the deposition process also recrystallizes the Ar-implanted film. In conclusion, two perovskites films were explored in this thesis. NSMO films proved to be very sensitive to growth conditions, and Ar-implanted LSMO films quickly recrystallized past 400°C or a subsequent film deposition. These studies provide useful information on the structural and electronic transformations these films go through during heat treatment and strain engineering.

Development and trial manufacturing of 1/2-scale partial mock-up of blanket box structure for fusion experimental reactor

NASA Astrophysics Data System (ADS)

Hashimoto, Toshiyuki; Takatsu, Hideyuki; Sato, Satoshi

1994-07-01

Conceptual design of breeding blanket has been discussed during the CDA (Conceptual Design Activities) of ITER (International Thermonuclear Experimental Reactor). Structural concept of breeding blanket is based on box structure integrated with first wall and shield, which consists of three coolant manifolds for first wall, breeding and shield regions. The first wall must have cooling channels to remove surface heat flux and nuclear heating. The box structure includes plates to form the manifolds and stiffening ribs to withstand enormous electromagnetic load, coolant pressure and blanket internal (purge gas) pressure. A 1/2-scale partial model of the blanket box structure for the outboard side module near midplane is manufactured to estimate the fabrication technology, i.e. diffusion bonding by HIP (Hot Isostatic Pressing) and EBW (Electron Beam Welding) procedure. Fabrication accuracy is a key issue to manufacture first wall panel because bending deformation during HIP may not be small for a large size structure. Data on bending deformation during HIP was obtained by preliminary manufacturing of HIP elements. For the shield structure, it is necessary to reduce the welding strain and residual stress of the weldment to establish the fabrication procedure. Optimal shape of the parts forming the manifolds, welding locations and welding sequence have been investigated. In addition, preliminary EBW tests have been performed in order to select the EBW conditions, and fundamental data on built-up shield have been obtained. Especially, welding deformation by joining the first wall panel to the shield has been measured, and total deformation to build-up shield by EBW has been found to be smaller than 2 mm. Consequently, the feasibility of fabrication technologies has been successfully demonstrated for a 1m-scaled box structure including the first wall with cooling channels by means of HIP, EBW and TIG (Tungsten Inert Gas arc)-welding.

Effect of component substitution on the atomic dynamics in glass-forming binary metallic melts

NASA Astrophysics Data System (ADS)

Nowak, B.; Holland-Moritz, D.; Yang, F.; Voigtmann, Th.; Evenson, Z.; Hansen, T. C.; Meyer, A.

2017-08-01

We investigate the substitution of early transition metals (Zr, Hf, and Nb) in Ni-based binary glass-forming metallic melts and the impact on structural and dynamical properties by using a combination of neutron scattering, electrostatic levitation (ESL), and isotopic substitution. The self-diffusion coefficients measured by quasielastic neutron scattering (QENS) identify a sluggish diffusion as well as an increased activation energy by almost a factor of 2 for Hf35Ni65 compared to Zr36Ni64 . This finding can be explained by the locally higher packing density of Hf atoms in Hf35Ni65 compared to Zr atoms in Zr36Ni64 , which has been derived from interatomic distances by analyzing the measured partial structure factors. Furthermore, QENS measurements of liquid Hf35Ni65 prepared with 60Ni , which has a vanishing incoherent scattering cross section, have demonstrated that self-diffusion of Hf is slowed down compared to the concentration weighted self-diffusion of Hf and Ni. This implies a dynamical decoupling between larger Hf and smaller Ni atoms, which can be related to a saturation effect of unequal atomic nearest-neighbor pairs, that was observed recently for Ni-rich compositions in Zr-Ni metallic melts. In order to establish a structure-dynamics relation, measured partial structure factors have been used as an input for mode-coupling theory (MCT) of the glass transition to calculate self-diffusion coefficients for the different atomic components. Remarkably, MCT can reproduce the increased activation energy for Hf35Ni65 as well as the dynamical decoupling between Hf and Ni atoms.

Incorporating priors on expert performance parameters for segmentation validation and label fusion: a maximum a posteriori STAPLE

PubMed Central

Commowick, Olivier; Warfield, Simon K

2010-01-01

In order to evaluate the quality of segmentations of an image and assess intra- and inter-expert variability in segmentation performance, an Expectation Maximization (EM) algorithm for Simultaneous Truth And Performance Level Estimation (STAPLE) was recently developed. This algorithm, originally presented for segmentation validation, has since been used for many applications, such as atlas construction and decision fusion. However, the manual delineation of structures of interest is a very time consuming and burdensome task. Further, as the time required and burden of manual delineation increase, the accuracy of the delineation is decreased. Therefore, it may be desirable to ask the experts to delineate only a reduced number of structures or the segmentation of all structures by all experts may simply not be achieved. Fusion from data with some structures not segmented by each expert should be carried out in a manner that accounts for the missing information. In other applications, locally inconsistent segmentations may drive the STAPLE algorithm into an undesirable local optimum, leading to misclassifications or misleading experts performance parameters. We present a new algorithm that allows fusion with partial delineation and which can avoid convergence to undesirable local optima in the presence of strongly inconsistent segmentations. The algorithm extends STAPLE by incorporating prior probabilities for the expert performance parameters. This is achieved through a Maximum A Posteriori formulation, where the prior probabilities for the performance parameters are modeled by a beta distribution. We demonstrate that this new algorithm enables dramatically improved fusion from data with partial delineation by each expert in comparison to fusion with STAPLE. PMID:20879379

Incorporating priors on expert performance parameters for segmentation validation and label fusion: a maximum a posteriori STAPLE.

PubMed

Commowick, Olivier; Warfield, Simon K

2010-01-01

In order to evaluate the quality of segmentations of an image and assess intra- and inter-expert variability in segmentation performance, an Expectation Maximization (EM) algorithm for Simultaneous Truth And Performance Level Estimation (STAPLE) was recently developed. This algorithm, originally presented for segmentation validation, has since been used for many applications, such as atlas construction and decision fusion. However, the manual delineation of structures of interest is a very time consuming and burdensome task. Further, as the time required and burden of manual delineation increase, the accuracy of the delineation is decreased. Therefore, it may be desirable to ask the experts to delineate only a reduced number of structures or the segmentation of all structures by all experts may simply not be achieved. Fusion from data with some structures not segmented by each expert should be carried out in a manner that accounts for the missing information. In other applications, locally inconsistent segmentations may drive the STAPLE algorithm into an undesirable local optimum, leading to misclassifications or misleading experts performance parameters. We present a new algorithm that allows fusion with partial delineation and which can avoid convergence to undesirable local optima in the presence of strongly inconsistent segmentations. The algorithm extends STAPLE by incorporating prior probabilities for the expert performance parameters. This is achieved through a Maximum A Posteriori formulation, where the prior probabilities for the performance parameters are modeled by a beta distribution. We demonstrate that this new algorithm enables dramatically improved fusion from data with partial delineation by each expert in comparison to fusion with STAPLE.

Partially coherent axiconic surface plasmon polariton fields

NASA Astrophysics Data System (ADS)

Chen, Yahong; Norrman, Andreas; Ponomarenko, Sergey A.; Friberg, Ari T.

2018-04-01

We introduce a class of structured polychromatic surface electromagnetic fields, reminiscent of conventional optical axicon fields, through a judicious superposition of partially correlated surface plasmon polaritons. We show that such partially coherent axiconic surface plasmon polariton fields are structurally stable and statistically highly versatile with regard to spectral density, polarization state, energy flow, and degree of coherence. These fields can be created by plasmon coherence engineering and may prove instrumental broadly in surface physics and in various nanophotonics applications.

Effect of O 2 gas partial pressure on structures and dielectric characteristics of rf sputtered ZrO 2 thin films

NASA Astrophysics Data System (ADS)

Ma, C. Y.; Lapostolle, F.; Briois, P.; Zhang, Q. Y.

2007-08-01

Amorphous and polycrystalline zirconium oxide thin films have been deposited by reactive rf magnetron sputtering in a mixed argon/oxygen or pure oxygen atmosphere with no intentional heating of the substrate. The films were characterized by high-resolution transmission electron microscopy (HR-TEM), atomic force microscopy (AFM), spectroscopic ellipsometry (SE), and capacitance versus voltage ( C- V) measurements to investigate the variation of structure, surface morphology, thickness of SiO 2-like interfacial layer as well as dielectric characteristics with different oxygen partial pressures. The films deposited at low oxygen partial pressures (less than 15%) are amorphous and dense with a smooth surface. In contrast, the films prepared at an oxygen partial pressure higher than 73% are crystallized with the microstructure changing from the mixture of monoclinic and tetragonal phases to a single monoclinic structure. The film structural transition is believed to be consequences of decrease in the oxygen vacancy concentration in the film and of increase of the energetically neutral particles in the plasma due to an increased oxygen partial pressure. SE measurements showed that significant interfacial SiO 2 growth has taken place above approximately 51%. The best C- V results in terms of relative dielectric constant values are obtained for thin films prepared at an oxygen partial pressure of 15%.

Infinite matter properties and zero-range limit of non-relativistic finite-range interactions

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

Davesne, D.; Becker, P., E-mail: pbecker@ipnl.in2p3.fr; Pastore, A.

2016-12-15

We discuss some infinite matter properties of two finite-range interactions widely used for nuclear structure calculations, namely Gogny and M3Y interactions. We show that some useful informations can be deduced for the central, tensor and spin–orbit terms from the spin–isospin channels and the partial wave decomposition of the symmetric nuclear matter equation of state. We show in particular that the central part of the Gogny interaction should benefit from the introduction of a third Gaussian and the tensor parameters of both interactions can be deduced from special combinations of partial waves. We also discuss the fact that the spin–orbit ofmore » the M3Y interaction is not compatible with local gauge invariance. Finally, we show that the zero-range limit of both families of interactions coincides with the specific form of the zero-range Skyrme interaction extended to higher momentum orders and we emphasize from this analogy its benefits.« less

Specific formation of negative ions from leucine and isoleucine molecules

NASA Astrophysics Data System (ADS)

Papp, Peter; Shchukin, Pavel; Matejčík, Štefan

2010-01-01

Dissociative electron attachment (DEA) to gas phase leucine (Leu) and isoleucine (Ile) molecules was studied using experimental and quantum-chemical methods. The relative partial cross sections for DEA have been measured using crossed electron/molecular beams technique. Supporting ab initio calculations of the structure, energies of neutral molecules, fragments, and negative ions have been carried out at G3MP2 and B3LYP levels in order to interpret the experimental data. Leu and Ile exhibit several common features. The negative ionic fragments from both molecules are formed in the electron energy range from 0 to approximately 14 eV via three resonances (1.2, 5.5, and 8 eV). The relative partial cross sections for DEA Leu and Ile are very similar. The dominant negative ions formed were closed shell negative ions (M-H)- (m/z=130) formed preferentially via low electron energy resonance of 1.23 eV. Additional negative ions with m/z=115, 114, 113, 112, 84, 82, 74, 45, 26, and 17 have been detected.

Transferable ordered ni hollow sphere arrays induced by electrodeposition on colloidal monolayer.

PubMed

Duan, Guotao; Cai, Weiping; Li, Yue; Li, Zhigang; Cao, Bingqiang; Luo, Yuanyuan

2006-04-13

We report an electrochemical synthesis of two-dimensionally ordered porous Ni arrays based on polystyrene sphere (PS) colloidal monolayer. The morphology can be controlled from bowl-like to hollow sphere-like structure by changing deposition time under a constant current. Importantly, such ordered Ni arrays on a conducting substrate can be transferred integrally to any other desired substrates, especially onto an insulting substrate or curved surface. The magnetic measurements of the two-dimensional hollow sphere array show the coercivity values of 104 Oe for the applied field parallel to the film, and 87 Oe for the applied field perpendicular to the film, which is larger than those of bulk Ni and hollow Ni submicrometer-sized spheres. The formation of hollow sphere arrays is attributed to preferential nucleation on the interstitial sites between PS in the colloidal monolayer and substrate, and growth along PSs' surface. The transferability of the arrays originates from partial contact between the Ni hollow spheres and substrate. Such novel Ni ordered nanostructured arrays with transferability and high magnetic properties should be useful in applications such as data storage, catalysis, and magnetics.

The influence of large-scale magnetic field in the structure of supercritical accretion flow with outflow

NASA Astrophysics Data System (ADS)

Ghasemnezhad, Maryam; Abbassi, Shahram

2017-08-01

We present the effects of ordered large-scale magnetic field on the structure of supercritical accretion flow in the presence of an outflow. In the cylindrical coordinates (r, φ, z), we write the 1.5-dimensional, steady-state (partial /partial t= 0) and axisymmetric (partial /partial \\varphi = 0) inflow-outflow equations by using self-similar solutions. Also, a model for radiation pressure supported accretion flow threaded by both toroidal and vertical components of magnetic field has been formulated. For studying the outflows, we adopt a radius-dependent mass accretion rate as \\dot{M}=\\dot{M}_{out}{(r/r_{out})^{s+1/2}} with s = 1/2. Also, by following the previous works, we have considered the interchange of mass, radial and angular momentum and the energy between inflow and outflow. We have found numerically that two components of magnetic field have the opposite effects on the thickness of the disc and similar effects on the radial and angular velocities of the flow. We have found that the existence of the toroidal component of magnetic field will lead to an increase in the radial and azimuthal velocities as well as the relative thickness of the disc. Moreover, in a magnetized flow, the thickness of the disc decreases with increase in the vertical component of magnetic field. The solutions indicated that the mass inflow rate and the specific energy of outflow strongly affect the advection parameter. We have shown that by increasing the two components of magnetic field, the temperature of the accretion flow decreases significantly. On the other hand, we have shown that the bolometric luminosity of the slim discs for high values of \\dot{m} (\\dot{m}>>1)\\dot{m} (\\dot{m}≫ 1) is not sensitive to mass accretion rate and is kept constant (L ≈ 10LE).

IR and NMR studies of hierarchical material obtained by the treatment of zeolite Y by ammonia solution

NASA Astrophysics Data System (ADS)

Gackowski, Mariusz; Kuterasiński, Łukasz; Podobiński, Jerzy; Sulikowski, Bogdan; Datka, Jerzy

2018-03-01

Ammonia treatment of ultrastable zeolite Y has a great impact on its features. XRD showed a partial loss of crystallinity coupled with a loss of long-distance zeolite ordering. However, a typical short-range zeolite ordering, in the light of 29Si NMR studies, was largely preserved. 27Al MAS NMR spectra evidenced that most of Al was located in zeolitic tetrahedral positions, but some of them adopted a distorted configuration. Evolution of zeolites acidity was followed quantitatively by using IR. In particular, such studies revealed the presence of strongly acidic Sisbnd OHsbnd Al groups. IR studies suggest also heterogeneity of these OH groups. The heterogeneity of Sisbnd OHsbnd Al groups was a consequence of the less ordered structure of zeolites treated with ammonia solutions. It was also found that the treatment with ammonia solutions yields hierarchical material. The samples revealed promising catalytic properties in the liquid phase isomerization of α-pinene. Zeolites desilicated with ammonia may constitute an inexpensive route yielding viable hierarchical catalysts.

Model-based approach to partial tracking for musical transcription

NASA Astrophysics Data System (ADS)

Sterian, Andrew; Wakefield, Gregory H.

1998-10-01

We present a new method for musical partial tracking in the context of musical transcription using a time-frequency Kalman filter structure. The filter is based upon a model for the evolution of a partial behavior across a wide range of pitch from four brass instruments. Statistics are computed independently for the partial attributes of frequency and log-power first differences. We present observed power spectral density shapes, total powers, and histograms, as well as least-squares approximations to these. We demonstrate that a Kalman filter tracker using this partial model is capable of tracking partials in music. We discuss how the filter structure naturally provides quality-of-fit information about the data for use in further processing and how this information can be used to perform partial track initiation and termination within a common framework. We propose that a model-based approach to partial tracking is preferable to existing approaches which generally use heuristic rules or birth/death notions over a small time neighborhood. The advantages include better performance in the presence of cluttered data and simplified tracking over missed observations.

Freezing Temperatures, Ice Nanotubes Structures, and Proton Ordering of TIP4P/ICE Water inside Single Wall Carbon Nanotubes.

PubMed

Pugliese, P; Conde, M M; Rovere, M; Gallo, P

2017-11-16

A very recent experimental paper importantly and unexpectedly showed that water in carbon nanotubes is already in the solid ordered phase at the temperature where bulk water boils. The water models used so far in literature for molecular dynamics simulations in carbon nanotubes show freezing temperatures lower than the experiments. We present here results from molecular dynamics simulations of water inside single walled carbon nanotubes using an extremely realistic model for both liquid and icy water, the TIP4P/ICE. The water behavior inside nanotubes of different diameters has been studied upon cooling along the isobars at ambient pressure starting from temperatures where water is in a liquid state. We studied the liquid/solid transition, and we observed freezing temperatures higher than in bulk water and that depend on the diameter of the nanotube. The maximum freezing temperature found is 390 K, which is in remarkable agreement with the recent experimental measurements. We have also analyzed the ice structure called "ice nanotube" that water forms inside the single walled carbon nanotubes when it freezes. The ice forms observed are in agreement with previous results obtained with different water models. A novel finding, a partial proton ordering, is evidenced in our ice nanotubes at finite temperature.

Order and gelation of cellulose nanocrystal suspensions: an overview of some issues

NASA Astrophysics Data System (ADS)

Gray, Derek G.

2017-12-01

Cellulose nanocrystals (CNCs) are polydisperse rod-shaped particles of crystalline cellulose I, typically prepared by sulfuric acid hydrolysis of natural cellulose fibres to give aqueous colloidal suspensions stabilized by sulfate half-ester groups. Sufficiently dilute suspensions are isotropic fluids, but as the concentration of CNC in water is increased, a critical concentration is reached where a spontaneously ordered phase is observed. The (equilibrium) phase separation of the ordered chiral nematic phase is in competition with a tendency of the CNC suspension to form a gel. Qualitatively, factors that reduce the stability of the CNC suspension favour the onset of gelation. The chiral nematic structure is preserved, at least partially, when the suspension dries. Solid chiral nematic films of cellulose are of interest for their optical and templating properties, but the preparation of the films requires improvement. The processes that govern the formation of solid chiral nematic films from CNC suspensions include phase separation, gelation and also the effects of shear on CNC orientation during evaporation. Some insight into these processes is provided by polarized light microscopy, which indicates that the relaxation of shear-induced orientation to give a chiral nematic structure may occur via an intermediate twist-bend state. This article is part of a discussion meeting issue `New horizons for cellulose nanotechnology'.

Experimental Studies on Wave Interactions of Partially Perforated Wall under Obliquely Incident Waves

PubMed Central

Lee, Jong-In; Kim, Young-Taek; Shin, Sungwon

2014-01-01

This study presents wave height distribution in terms of stem wave evolution phenomena on partially perforated wall structures through three-dimensional laboratory experiments. The plain and partially perforated walls were tested to understand their effects on the stem wave evolution under the monochromatic and random wave cases with the various wave conditions, incident angle (from 10 to 40 degrees), and configurations of front and side walls. The partially perforated wall reduced the relative wave heights more effectively compared to the plain wall structure. Partially perforated walls with side walls showed a better performance in terms of wave height reduction compared to the structure without the side wall. Moreover, the relative wave heights along the wall were relatively small when the relative chamber width is large, within the range of the chamber width in this study. The wave spectra showed a frequency dependency of the wave energy dissipation. In most cases, the existence of side wall is a more important factor than the porosity of the front wall in terms of the wave height reduction even if the partially perforated wall was still effective compared to the plain wall. PMID:25254260

Experimental studies on wave interactions of partially perforated wall under obliquely incident waves.

PubMed

Lee, Jong-In; Kim, Young-Taek; Shin, Sungwon

2014-01-01

This study presents wave height distribution in terms of stem wave evolution phenomena on partially perforated wall structures through three-dimensional laboratory experiments. The plain and partially perforated walls were tested to understand their effects on the stem wave evolution under the monochromatic and random wave cases with the various wave conditions, incident angle (from 10 to 40 degrees), and configurations of front and side walls. The partially perforated wall reduced the relative wave heights more effectively compared to the plain wall structure. Partially perforated walls with side walls showed a better performance in terms of wave height reduction compared to the structure without the side wall. Moreover, the relative wave heights along the wall were relatively small when the relative chamber width is large, within the range of the chamber width in this study. The wave spectra showed a frequency dependency of the wave energy dissipation. In most cases, the existence of side wall is a more important factor than the porosity of the front wall in terms of the wave height reduction even if the partially perforated wall was still effective compared to the plain wall.

Independent saturation of three TrpRS subsites generates a partially assembled state similar to those observed in molecular simulations

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

Laowanapiban, Poramaet; Kapustina, Maryna; Vonrhein, Clemens

2009-03-05

Two new crystal structures of Bacillus stearothermophilus tryptophanyl-tRNA synthetase (TrpRS) afford evidence that a closed interdomain hinge angle requires a covalent bond between AMP and an occupant of either pyrophosphate or tryptophan subsite. They also are within experimental error of a cluster of structures observed in a nonequilibrium molecular dynamics simulation showing partial active-site assembly. Further, the highest energy structure in a minimum action pathway computed by using elastic network models for Open and Pretransition state (PreTS) conformations for the fully liganded TrpRS monomer is intermediate between that simulated structure and a partially disassembled structure from a nonequilibrium molecular dynamicsmore » trajectory for the unliganded PreTS. These mutual consistencies provide unexpected validation of inferences drawn from molecular simulations.« less

The family structure of the Mucorales: a synoptic revision based on comprehensive multigene-genealogies.

PubMed

Hoffmann, K; Pawłowska, J; Walther, G; Wrzosek, M; de Hoog, G S; Benny, G L; Kirk, P M; Voigt, K

2013-06-01

The Mucorales (Mucoromycotina) are one of the most ancient groups of fungi comprising ubiquitous, mostly saprotrophic organisms. The first comprehensive molecular studies 11 yr ago revealed the traditional classification scheme, mainly based on morphology, as highly artificial. Since then only single clades have been investigated in detail but a robust classification of the higher levels based on DNA data has not been published yet. Therefore we provide a classification based on a phylogenetic analysis of four molecular markers including the large and the small subunit of the ribosomal DNA, the partial actin gene and the partial gene for the translation elongation factor 1-alpha. The dataset comprises 201 isolates in 103 species and represents about one half of the currently accepted species in this order. Previous family concepts are reviewed and the family structure inferred from the multilocus phylogeny is introduced and discussed. Main differences between the current classification and preceding concepts affects the existing families Lichtheimiaceae and Cunninghamellaceae, as well as the genera Backusella and Lentamyces which recently obtained the status of families along with the Rhizopodaceae comprising Rhizopus, Sporodiniella and Syzygites. Compensatory base change analyses in the Lichtheimiaceae confirmed the lower level classification of Lichtheimia and Rhizomucor while genera such as Circinella or Syncephalastrum completely lacked compensatory base changes.

Monitoring bacterially induced calcite precipitation in porous media using magnetic resonance imaging and flow measurements

NASA Astrophysics Data System (ADS)

Sham, E.; Mantle, M. D.; Mitchell, J.; Tobler, D. J.; Phoenix, V. R.; Johns, M. L.

2013-09-01

A range of nuclear magnetic resonance (NMR) techniques are employed to provide novel, non-invasive measurements of both the structure and transport properties of porous media following a biologically mediated calcite precipitation reaction. Both a model glass bead pack and a sandstone rock core were considered. Structure was probed using magnetic resonance imaging (MRI) via a combination of quantitative one-dimensional profiles and three-dimensional images, applied before and after the formation of calcite in order to characterise the spatial distribution of the precipitate. It was shown through modification and variations of the calcite precipitation treatment that differences in the calcite fill would occur but all methods were successful in partially blocking the different porous media. Precipitation was seen to occur predominantly at the inlet of the bead pack, whereas precipitation occurred almost uniformly along the sandstone core. Transport properties are quantified using pulse field gradient (PFG) NMR measurements which provide probability distributions of molecular displacement over a set observation time (propagators), supplementing conventional permeability measurements. Propagators quantify the local effect of calcite formation on system hydrodynamics and the extent of stagnant region formation. Collectively, the combination of NMR measurements utilised here provides a toolkit for determining the efficacy of a biological-precipitation reaction for partially blocking porous materials.

76 FR 9820 - Notice of Intent To Grant a Partially Exclusive License

Federal Register 2010, 2011, 2012, 2013, 2014

2011-02-22

... NATIONAL AERONAUTICS AND SPACE ADMINISTRATION [Notice (11-018)] Notice of Intent To Grant a Partially Exclusive License AGENCY: National Aeronautics and Space Administration. ACTION: Notice of intent... Integrating A Rigid Structure Into A Flexible Wall Of An Inflatable Structure'' to Bigelow Aerospace, having...

Confinement induced ordering in dewetting of ultra-thin polymer bilayers on nanopatterned substrates.

PubMed

Bhandaru, Nandini; Das, Anuja; Mukherjee, Rabibrata

2016-01-14

We report the dewetting of a thin bilayer of polystyrene (PS) and poly(methylmethacrylate) (PMMA) on a topographically patterned nonwettable substrate comprising an array of pillars, arranged in a square lattice. With a gradual increase in the concentration of the PMMA solution (Cn-PMMA), the morphology of the bottom layer changes to: (1) an aligned array of spin dewetted droplets arranged along substrate grooves at very low Cn-PMMA; (2) an interconnected network of threads surrounding each pillar at intermediate Cn-PMMA; and (3) a continuous bottom layer at higher Cn-PMMA. On the other hand the morphology of the PS top layer depends largely on the nature of the pre-existing bottom layer, in addition to Cn-PS. An ordered array of PMMA core-PS shell droplets forms right after spin coating when both Cn-PMMA and Cn-PS are very low. Bilayers with all other initial configurations evolve during thermal annealing, resulting in a variety of ordered structures. Unique morphologies realized include laterally coexisting structures of the two polymers confined within the substrate grooves due to initial rupture of the bottom layer on the substrate followed by a squeezing flow of the top layer; an array of core-shell and single polymer droplets arranged in an alternating order etc., to highlight a few. Such structures cannot be fabricated by any stand-alone lithography technique. On the other hand, in some cases the partially dewetted bottom layer imparts stability to an intact top PS layer against dewetting. Apart from ordering, under certain specific conditions significant miniaturization and downsizing of dewetted feature periodicity and dimension as compared to dewetting of a single layer on a flat substrate is observed. With the help of a morphology phase diagram we show that ordering is achieved over a wide combination of Cn-PMMA and Cn-PS, though the morphology and dewetting pathway differs significantly with variation in the thickness of the individual layers.

Dissipative instability in a partially ionised prominence plasma slab

NASA Astrophysics Data System (ADS)

Ballai, I.; Pintér, B.; Oliver, R.; Alexandrou, M.

2017-07-01

Aims: We aim to investigate the nature of dissipative instability appearing in a prominence planar thread filled with partially ionised plasma in the incompressible limit. The importance of partial ionisation is investigated in terms of the ionisation factor and the wavelength of sausage and kink waves propagating in the slab. Methods: In order to highlight the role of partial ionisation, we have constructed models describing various situations we can meet in solar prominence fine structure. Matching the solutions for the transversal component of the velocity and total pressure at the interfaces between the prominence slab and surrounding plasmas, we derived a dispersion relation whose imaginary part describes the evolution of the instability. Results were obtained in the limit of weak dissipation. We have investigated the appearance of instabilities in prominence dark plumes using single and two-fluid approximations. Results: Using simple analytical methods, we show that dissipative instabilities appear for flow speeds that are less than the Kelvin-Helmholtz instability threshold. The onset of instability is determined by the equilibrium flow strength, the ionisation factor of the plasma, the wavelength of waves and the ion-neutral collisional rate. For a given wavelength and for ionisation degrees closer to a neutral gas, the propagating waves become unstable for a narrow band of flow speeds, meaning that neutrals have a stabilising effect. Our results show that the partially ionised plasma describing prominence dark plumes becomes unstable only in a two-fluid (charged particles-neutrals) model, that is for periods that are smaller than the ion-neutral collision time. Conclusions: The present study improves our understanding of the complexity of dynamical processes and stability of solar prominences and the role partial ionisation in destabilising the plasma. We showed the necessity of two-fluid approximation when discussing the nature of instabilities: waves in a single fluid approximation show a great deal of stability. Our results clearly show that the problem of partial ionisation introduces new aspects of plasma stability with consequences on the evolution of partially ionised plasmas and solar prominences, in particular.

Fine Structure in Helium-like Fluorine by Fast-Beam Laser Spectroscopy

NASA Astrophysics Data System (ADS)

Myers, E. G.; Thompson, J. K.; Silver, J. D.

1998-05-01

With the aim of providing an additional precise test of higher-order corrections to high precision calculations of fine structure in helium and helium-like ions(T. Zhang, Z.-C. Yan and G.W.F. Drake, Phys. Rev. Lett. 77), 1715 (1996)., a measurement of the 2^3P_2,F - 2^3P_1,F' fine structure in ^19F^7+ is in progress. The method involves doppler-tuned laser spectroscopy using a CO2 laser on a foil-stripped fluorine ion beam. We aim to achieve a higher precision, compared to an earlier measurement(E.G. Myers, P. Kuske, H.J. Andrae, I.A. Armour, H.A. Klein, J.D. Silver, and E. Traebert, Phys. Rev. Lett. 47), 87 (1981)., by using laser beams parallel and anti-parallel to the ion beam, to obtain partial cancellation of the doppler shift(J.K. Thompson, D.J.H. Howie and E.G. Myers, Phys. Rev. A 57), 180 (1998).. A calculation of the hyperfine structure, allowing for relativistic, QED and nuclear size effects, will be required to obtain the ``hyperfine-free'' fine structure interval from the measurements.

On mining complex sequential data by means of FCA and pattern structures

NASA Astrophysics Data System (ADS)

Buzmakov, Aleksey; Egho, Elias; Jay, Nicolas; Kuznetsov, Sergei O.; Napoli, Amedeo; Raïssi, Chedy

2016-02-01

Nowadays data-sets are available in very complex and heterogeneous ways. Mining of such data collections is essential to support many real-world applications ranging from healthcare to marketing. In this work, we focus on the analysis of "complex" sequential data by means of interesting sequential patterns. We approach the problem using the elegant mathematical framework of formal concept analysis and its extension based on "pattern structures". Pattern structures are used for mining complex data (such as sequences or graphs) and are based on a subsumption operation, which in our case is defined with respect to the partial order on sequences. We show how pattern structures along with projections (i.e. a data reduction of sequential structures) are able to enumerate more meaningful patterns and increase the computing efficiency of the approach. Finally, we show the applicability of the presented method for discovering and analysing interesting patient patterns from a French healthcare data-set on cancer. The quantitative and qualitative results (with annotations and analysis from a physician) are reported in this use-case which is the main motivation for this work.

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.

Formation of insulin amyloid fibrils followed by FTIR simultaneously with CD and electron microscopy.

PubMed Central

Bouchard, M.; Zurdo, J.; Nettleton, E. J.; Dobson, C. M.; Robinson, C. V.

2000-01-01

Fourier transform infrared spectroscopy (FTIR), circular dichroism (CD), and electron microscopy (EM) have been used simultaneously to follow the temperature-induced formation of amyloid fibrils by bovine insulin at acidic pH. The FTIR and CD data confirm that, before heating, insulin molecules in solution at pH 2.3 have a predominantly native-like alpha-helical structure. On heating to 70 degrees C, partial unfolding occurs and results initially in aggregates that are shown by CD and FT-IR spectra to retain a predominantly helical structure. Following this step, changes in the CD and FTIR spectra occur that are indicative of the extensive conversion of the molecular conformation from alpha-helical to beta-sheet structure. At later stages, EM shows the development of fibrils with well-defined repetitive morphologies including structures with a periodic helical twist of approximately 450 A. The results indicate that formation of fibrils by insulin requires substantial unfolding of the native protein, and that the most highly ordered structures result from a slow evolution of the morphology of the initially formed fibrillar species. PMID:11106169

A New Stratified Sampling Procedure which Decreases Error Estimation of Varroa Mite Number on Sticky Boards.

PubMed

Kretzschmar, A; Durand, E; Maisonnasse, A; Vallon, J; Le Conte, Y

2015-06-01

A new procedure of stratified sampling is proposed in order to establish an accurate estimation of Varroa destructor populations on sticky bottom boards of the hive. It is based on the spatial sampling theory that recommends using regular grid stratification in the case of spatially structured process. The distribution of varroa mites on sticky board being observed as spatially structured, we designed a sampling scheme based on a regular grid with circles centered on each grid element. This new procedure is then compared with a former method using partially random sampling. Relative error improvements are exposed on the basis of a large sample of simulated sticky boards (n=20,000) which provides a complete range of spatial structures, from a random structure to a highly frame driven structure. The improvement of varroa mite number estimation is then measured by the percentage of counts with an error greater than a given level. © The Authors 2015. Published by Oxford University Press on behalf of Entomological Society of America. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

Relative Stability of the Scleroglucan Triple-Helix and Single Strand: an Insight from Computational and Experimental Techniques

NASA Astrophysics Data System (ADS)

Bocchinfuso, Gianfranco; Mazzuca, Claudia; Conflitti, Paolo; Cori, Davide; Coviello, Tommasina; Palleschi, Antonio

2016-09-01

Scleroglucan (Sclg) is a polysaccharide that exhibits a triple helix conformation (triplex), both in aqueous solution and in the solid state, which is lost in DMSO solution, at high temperature and at high pH values. The triplex conformation is characterized by a high rigidity, responsible of Sclg peculiar properties. Although the relative stability of triplex and single strand has already been investigated, different structural details are still missing. In the present study, we analyse the structural properties and the factors stabilizing the single chain and the triple helix of Sclg in different conditions. To this end, we simulated both systems in water and in DMSO. The triple helix has been also simulated in the presence of chemical damages on one of the three strands (to reproduce in silico the effect of sonication) or by inducing a partial unfolding of the triplex structure. The computational results have been compared with experimental evidences in which the triplex denaturation, at alkaline pH values, has been followed by monitoring the UV and CD spectra of Congo red, used as a probe molecule. Our results indicate that sonication breaks the Sclg chains without appreciably changing the stability of the other tracts of triple helix. The simulated perturbed or partially unfolded triplexes show a clear tendency to form less ordered aggregates. Finally, our simulations put in evidence an important role of the hydrophobic interactions both in the triplex stability and in the aggregation processes observed after induced denaturation.

The effect of dilatancy on the unloading behavior of Mt. Helen tuff

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

Attia, A.V.; Rubin, M.B.

1993-11-01

In order to understand the role of rock dilatancy in modeling the response of partially saturated rock formations to underground nuclear explosions, we have developed a thermodynamically consistent model for a porous material, partially saturated with fluid. This model gives good predictions of the unloading behavior of dry, partially saturated, and fully saturated Mt. Helen tuff, as measured by Heard.

Mechanics Model for Simulating RC Hinges under Reversed Cyclic Loading

PubMed Central

Shukri, Ahmad Azim; Visintin, Phillip; Oehlers, Deric J.; Jumaat, Mohd Zamin

2016-01-01

Describing the moment rotation (M/θ) behavior of reinforced concrete (RC) hinges is essential in predicting the behavior of RC structures under severe loadings, such as under cyclic earthquake motions and blast loading. The behavior of RC hinges is defined by localized slip or partial interaction (PI) behaviors in both the tension and compression region. In the tension region, slip between the reinforcement and the concrete defines crack spacing, crack opening and closing, and tension stiffening. While in the compression region, slip along concrete to concrete interfaces defines the formation and failure of concrete softening wedges. Being strain-based, commonly-applied analysis techniques, such as the moment curvature approach, cannot directly simulate these PI behaviors because they are localized and displacement based. Therefore, strain-based approaches must resort to empirical factors to define behaviors, such as tension stiffening and concrete softening hinge lengths. In this paper, a displacement-based segmental moment rotation approach, which directly simulates the partial interaction behaviors in both compression and tension, is developed for predicting the M/θ response of an RC beam hinge under cyclic loading. Significantly, in order to develop the segmental approach, a partial interaction model to predict the tension stiffening load slip relationship between the reinforcement and the concrete is developed. PMID:28773430

Compacton solutions in a class of generalized fifth-order Korteweg-de Vries equations.

PubMed

Cooper, F; Hyman, J M; Khare, A

2001-08-01

Solitons play a fundamental role in the evolution of general initial data for quasilinear dispersive partial differential equations, such as the Korteweg-de Vries (KdV), nonlinear Schrödinger, and the Kadomtsev-Petviashvili equations. These integrable equations have linear dispersion and the solitons have infinite support. We have derived and investigate a new KdV-like Hamiltonian partial differential equation from a four-parameter Lagrangian where the nonlinear dispersion gives rise to solitons with compact support (compactons). The new equation does not seem to be integrable and only mass, momentum, and energy seem to be conserved; yet, the solitons display almost the same modal decompositions and structural stability observed in integrable partial differential equations. The compactons formed from arbitrary initial data, are nonlinearly self-stabilizing, and maintain their coherence after multiple collisions. The robustness of these compactons and the inapplicability of the inverse scattering tools, that worked so well for the KdV equation, make it clear that there is a fundamental mechanism underlying the processes beyond integrability. We have found explicit formulas for multiple classes of compact traveling wave solutions. When there are more than one compacton solution for a particular set of parameters, the wider compacton is the minimum of a reduced Hamiltonian and is the only one that is stable.

Mechanics Model for Simulating RC Hinges under Reversed Cyclic Loading.

PubMed

Shukri, Ahmad Azim; Visintin, Phillip; Oehlers, Deric J; Jumaat, Mohd Zamin

2016-04-22

Describing the moment rotation (M/θ) behavior of reinforced concrete (RC) hinges is essential in predicting the behavior of RC structures under severe loadings, such as under cyclic earthquake motions and blast loading. The behavior of RC hinges is defined by localized slip or partial interaction (PI) behaviors in both the tension and compression region. In the tension region, slip between the reinforcement and the concrete defines crack spacing, crack opening and closing, and tension stiffening. While in the compression region, slip along concrete to concrete interfaces defines the formation and failure of concrete softening wedges. Being strain-based, commonly-applied analysis techniques, such as the moment curvature approach, cannot directly simulate these PI behaviors because they are localized and displacement based. Therefore, strain-based approaches must resort to empirical factors to define behaviors, such as tension stiffening and concrete softening hinge lengths. In this paper, a displacement-based segmental moment rotation approach, which directly simulates the partial interaction behaviors in both compression and tension, is developed for predicting the M/θ response of an RC beam hinge under cyclic loading. Significantly, in order to develop the segmental approach, a partial interaction model to predict the tension stiffening load slip relationship between the reinforcement and the concrete is developed.

Natural Frequencies Evaluation on Partially Damaged Building using Ambient Vibration Technique

NASA Astrophysics Data System (ADS)

Kamarudin, A. F.; Zainal Abidin, M. H.; Daud, M. E.; Noh, M. S. Md; Madun, A.; Ibrahim, A.; Matarul, J.; Mokhatar, S. N.

2018-04-01

Severe damages observed on the school blocks, roads, retaining walls and drainage within the compound of SMK Kundasang Sabah possibly due to the ground movements triggered by the Ranau earthquake in 1991. Ambient vibration measurements were carried on the remaining demolished 3-storey building which partially damaged in order to measure the predominant building frequencies using tri-axial 1 Hz seismometer sensors. Popular methods of Horizontal-to-vertical spectral ratios (HVSR) and Fourier amplitude spectra (FAS) were used to compute the ambient vibration wave fields of each building axes (Transverse or North-South (NS), Longitudinal or East-West (EW) and vertical) into Fourier spectra. Two main modes of translation and torsion were observed from the peaks frequencies obtained at 2.99 to 3.10 Hz (1st mode), 4.85 Hz (2nd mode) and 5.63 to 5.85 Hz (3rd mode). The building experiencing translation modes of bending and shear in the NS and EW directions. It could be seen when the amplitudes tends to increase when the floor are increased. Meanwhile, the torsional bending mode is expected to occur when the deformation amplitudes are found to be increasing horizontally, when moving into partially structural damaged section located on the East wing of building.

Partially disordered antiferromagnetism and multiferroic behavior in a frustrated Ising system CoCl 2 – 2 SC ( NH 2 ) 2

DOE PAGES

Mun, Eundeok; Weickert, Dagmar Franziska; Kim, Jaewook; ...

2016-03-01

We investigate partially disordered antiferromagnetism in CoCl 2-2SC(NH 2) 2, in which ab-plane hexagonal layers are staggered along the c axis rather than stacked. A robust 1/3 state forms in applied magnetic fields in which the spins are locked, varying as a function of neither temperature nor field. By contrast, in zero field and applied fields at higher temperatures, partial antiferromagnetic order occurs, in which free spins are available to create a Curie-like magnetic susceptibility. We report measurements of the crystallographic structure and the specific heat, magnetization, and electric polarization down to T = 50mK and up to μ0H =more » 60T. The Co 2+ S = 3/2 spins are Ising-like and form distorted hexagonal layers. The Ising energy scale is well separated from the magnetic exchange, and both energy scales are accessible to the measurements, allowing us to cleanly parametrize them. In transverse fields, a quantum Ising phase transition can be observed at 2 T. Lastly, we find that magnetic exchange striction induces changes in the electric polarization up to 3μC/m 2, and single-ion magnetic anisotropy effects induce a much larger electric polarization change of 300μC/m 2.« less

Normal mode-guided transition pathway generation in proteins

PubMed Central

Lee, Byung Ho; Seo, Sangjae; Kim, Min Hyeok; Kim, Youngjin; Jo, Soojin; Choi, Moon-ki; Lee, Hoomin; Choi, Jae Boong

2017-01-01

The biological function of proteins is closely related to its structural motion. For instance, structurally misfolded proteins do not function properly. Although we are able to experimentally obtain structural information on proteins, it is still challenging to capture their dynamics, such as transition processes. Therefore, we need a simulation method to predict the transition pathways of a protein in order to understand and study large functional deformations. Here, we present a new simulation method called normal mode-guided elastic network interpolation (NGENI) that performs normal modes analysis iteratively to predict transition pathways of proteins. To be more specific, NGENI obtains displacement vectors that determine intermediate structures by interpolating the distance between two end-point conformations, similar to a morphing method called elastic network interpolation. However, the displacement vector is regarded as a linear combination of the normal mode vectors of each intermediate structure, in order to enhance the physical sense of the proposed pathways. As a result, we can generate more reasonable transition pathways geometrically and thermodynamically. By using not only all normal modes, but also in part using only the lowest normal modes, NGENI can still generate reasonable pathways for large deformations in proteins. This study shows that global protein transitions are dominated by collective motion, which means that a few lowest normal modes play an important role in this process. NGENI has considerable merit in terms of computational cost because it is possible to generate transition pathways by partial degrees of freedom, while conventional methods are not capable of this. PMID:29020017

Polymorphism of Lysozyme Condensates.

PubMed

Safari, Mohammad S; Byington, Michael C; Conrad, Jacinta C; Vekilov, Peter G

2017-10-05

Protein condensates play essential roles in physiological processes and pathological conditions. Recently discovered mesoscopic protein-rich clusters may act as crucial precursors for the nucleation of ordered protein solids, such as crystals, sickle hemoglobin polymers, and amyloid fibrils. These clusters challenge settled paradigms of protein condensation as the constituent protein molecules present features characteristic of both partially misfolded and native proteins. Here we employ the antimicrobial enzyme lysozyme and examine the similarities between mesoscopic clusters, amyloid structures, and disordered aggregates consisting of chemically modified protein. We show that the mesoscopic clusters are distinct from the other two classes of aggregates. Whereas cluster formation and amyloid oligomerization are both reversible, aggregation triggered by reduction of the intramolecular S-S bonds is permanent. In contrast to the amyloid structures, protein molecules in the clusters retain their enzymatic activity. Furthermore, an essential feature of the mesoscopic clusters is their constant radius of less than 50 nm. The amyloid and disordered aggregates are significantly larger and rapidly grow. These findings demonstrate that the clusters are a product of limited protein structural flexibility. In view of the role of the clusters in the nucleation of ordered protein solids, our results suggest that fine-tuning the degree of protein conformational stability is a powerful tool to control and direct the pathways of protein condensation.

Reply to ``Comment on `Spin- and charge-ordering in oxygen-vacancy-ordered mixed-valence Sr4Fe4O11 ' ''

NASA Astrophysics Data System (ADS)

Ravindran, P.; Vidya, R.; Fjellvåg, H.; Kjekshus, A.

2008-04-01

Recently, using density-functional theoretical calculations, we have reported [Phys. Rev. B 74, 054422 (2006)] that formal Fe3+ ions reside at the square-pyramidal site and Fe4+ ions in the octahedral site in Sr4Fe4O11 . Based on the interpretation of experimental structural and Mössbauer data from the literature, Adler concludes that our previous first-principles results disagree with experiments on the assignment of oxidation states to Fe in the square-pyramidal and octahedral environments in Sr4Fe4O11 . From a critical examination of the structure data for Sr4Fe4O11 and related oxides with Fe in different oxidation states and theoretically simulated Mössbauer parameters (hyperfine field, isomer shift, and quadrupole splitting), here we show that information on charges residing on the different constituents cannot be directly derived either from experimental structure or Mössbauer data. From additional analyses of the chemical bonding on the basis of charge density, charge transfer, electron localization function, crystal orbital Hamilton population, Born effective charge, and partial density of states, we substantiate our previous assignment of formal Fe3+ and Fe4+ to the square-pyramidal and octahedral sites, respectively, in Sr4Fe4O11 .

The research on the buried public monumental complexes of Lupiae (Lecce) by geophysical prospecting

NASA Astrophysics Data System (ADS)

Leucci, Giovanni; De Giorgi, Lara; Di Giacomo, Giacomo; Ditaranto, Imma; Miccoli, Ilaria; Scardozzi, Giuseppe

2017-10-01

Ongoing and extensive urbanisation may threaten important archaeological structures that are still buried in urban areas. The ground penetrating radar (GPR) method is the most promising alternative for resolving buried archaeological structures in urban territories. This paper presents a case study that involves a geophysical survey employing the surface three-dimensional (3D) GPR techniques, in order to archaeologically characterise the investigated areas. The site is located in the south-western sector of the historical centre of Lecce (Apulia, Italy), where the modern city overlaps the main public monuments of the Roman municipium of Lupiae, only partially preserved or excavated: the amphitheatre, the theatre, the baths and maybe also the Forum. GPR measurements, integrated with the results of archaeological excavations and the topographical surveys of the preserved remains, were carried out in several areas regarding sectors of the ancient roman city. The GPR data were collected along a dense network of parallel profiles. The GPR sections were processed applying specific filters to the data in order to enhance their information content. The GPR images significantly contributed in reconstructing the complex subsurface properties in these modern urban areas. Strong GPR reflections features were correlated with possible ancient structures and they were integrated in the digital archaeological map of the city.

The intrinsic disorder related alloy scattering in ZrNiSn half-Heusler thermoelectric materials

PubMed Central

Xie, Hanhui; Wang, Heng; Fu, Chenguang; Liu, Yintu; Snyder, G. Jeffrey; Zhao, Xinbing; Zhu, Tiejun

2014-01-01

The intrinsic structural disorder dramatically affects the thermal and electronic transport in semiconductors. Although normally considered an ordered compound, the half-Heusler ZrNiSn displays many transport characteristics of a disordered alloy. Similar to the (Zr,Hf)NiSn based solid solutions, the unsubstituted ZrNiSn compound also exhibits charge transport dominated by alloy scattering, as demonstrated in this work. The unexpected charge transport, even in ZrNiSn which is normally considered fully ordered, can be explained by the Ni partially filling interstitial sites in this half-Heusler system. The influence of the disordering and defects in crystal structure on the electron transport process has also been quantitatively analyzed in ZrNiSn1-xSbx with carrier concentration nH ranging from 5.0×1019 to 2.3×1021 cm−3 by changing Sb dopant content. The optimized carrier concentration nH ≈ 3–4×1020 cm−2 results in ZT ≈ 0.8 at 875K. This work suggests that MNiSn (M = Hf, Zr, Ti) and perhaps most other half-Heusler thermoelectric materials should be considered highly disordered especially when trying to understand the electronic and phonon structure and transport features. PMID:25363573

Traveling waves in Hall-magnetohydrodynamics and the ion-acoustic shock structure

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

Hagstrom, George I.; Hameiri, Eliezer

Hall-magnetohydrodynamics (HMHD) is a mixed hyperbolic-parabolic partial differential equation that describes the dynamics of an ideal two fluid plasma with massless electrons. We study the only shock wave family that exists in this system (the other discontinuities being contact discontinuities and not shocks). We study planar traveling wave solutions and we find solutions with discontinuities in the hydrodynamic variables, which arise due to the presence of real characteristics in Hall-MHD. We introduce a small viscosity into the equations and use the method of matched asymptotic expansions to show that solutions with a discontinuity satisfying the Rankine-Hugoniot conditions and also anmore » entropy condition have continuous shock structures. The lowest order inner equations reduce to the compressible Navier-Stokes equations, plus an equation which implies the constancy of the magnetic field inside the shock structure. We are able to show that the current is discontinuous across the shock, even as the magnetic field is continuous, and that the lowest order outer equations, which are the equations for traveling waves in inviscid Hall-MHD, are exactly integrable. We show that the inner and outer solutions match, which allows us to construct a family of uniformly valid continuous composite solutions that become discontinuous when the diffusivity vanishes.« less

Numerical study of the electronic structure, elastic and optical properties of defect quaternary semiconductor CuGaSnSe4

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Lu, Hai; Zhang, Xianzhou; Jiao, Zhaoyong

2018-06-01

The electronic structure, elastic and optical properties of the defect quaternary semiconductor CuGaSnSe4 in I 4 bar structure are systematically investigated using first-principles calculations. We summarize and discuss some of the studies on CuGaSnSe4 in partially ordered chalcopyrite structure and find that there are three atomic arrangements so far, but it is still uncertain which is the most stable. Through detailed simulation and comparison with the corresponding literature, we get three models and predict that M1 model should be the most stable. The band structure and optical properties of compound CuGaSnSe4, including dielectric constant, refractive index and absorption spectrum, are drawn for a more intuitive understanding. The elastic constants are also calculated, which not only prove that CuGaSnSe4 in I 4 bar structure is stable naturally but also help solve the problem of no data to accurately predict axial thermal expansion coefficients. The calculated values of the zero frequency dielectric constant and refractive index are comparable to those of the corresponding chalcopyrite structure but slightly larger.

Dislocation Structure and Mobility in hcp He 4

DOE PAGES

Landinez Borda, Edgar Josue; Cai, Wei; de Koning, Maurice

2016-07-20

We assess the core structure and mobility of the screw and edge basal-plane dislocations in hcp 4He using path-integral Monte Carlo simulations. Our findings provide key insights into recent interpretations of giant plasticity and mass flow junction experiments. First, both dislocations are dissociated into nonsuperfluid Shockley partial dislocations separated by ribbons of stacking fault, suggesting that they are unlikely to act as one-dimensional channels that may display Lüttinger-liquid-like behavior. Second, the centroid positions of the partial cores are found to fluctuate substantially, even in the absence of applied shear stresses. This implies that the lattice resistance to motion of themore » partial dislocations is negligible, consistent with the recent experimental observations of giant plasticity. Our results indicate that both the structure of the partial cores and the zero-point fluctuations play a role in this extreme mobility.« less

Beyond the classical kinetic model for chronic graphite oxidation by moisture in high temperature gas-cooled reactors

DOE PAGES

Contescu, Cristian I.; Mee, Robert W.; Lee, Yoonjo; ...

2017-11-03

Four grades of nuclear graphite with various microstructures were subjected to accelerated oxidation tests in helium with traces of moisture and hydrogen in order to evaluate the effects of chronic oxidation on graphite components in high temperature gas cooled reactors. Kinetic analysis showed that the Langmuir-Hinshelwood (LH) model cannot consistently reproduce all results. In particular, at high temperatures and water partial pressures oxidation was always faster than the LH model predicts, with stronger deviations for superfine grain graphite than for medium grain grades. It was also found empirically that the apparent reaction order for water has a sigmoid-type variation withmore » temperature which follows the integral Boltzmann distribution function. This suggests that the apparent activation with temperature of graphite reactive sites that causes deviations from the LH model is rooted in specific structural and electronic properties of surface sites on graphite. A semi-global kinetic model was proposed, whereby the classical LH model was modified with a temperature-dependent reaction order for water. The new Boltzmann-enhanced model (BLH) was shown to consistently predict experimental oxidation rates over large ranges of temperature (800-1100 oC) and partial pressures of water (3-1200 Pa) and hydrogen (0-300 Pa), not only for the four grades of graphite but also for the historic grade H-451. The BLH model offers as more reliable input for modeling the chemical environment effects during the life-time operation of new grades of graphite in advanced nuclear reactors operating at high and very high temperatures.« less

Beyond the classical kinetic model for chronic graphite oxidation by moisture in high temperature gas-cooled reactors

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

Contescu, Cristian I.; Mee, Robert W.; Lee, Yoonjo

Four grades of nuclear graphite with various microstructures were subjected to accelerated oxidation tests in helium with traces of moisture and hydrogen in order to evaluate the effects of chronic oxidation on graphite components in high temperature gas cooled reactors. Kinetic analysis showed that the Langmuir-Hinshelwood (LH) model cannot consistently reproduce all results. In particular, at high temperatures and water partial pressures oxidation was always faster than the LH model predicts, with stronger deviations for superfine grain graphite than for medium grain grades. It was also found empirically that the apparent reaction order for water has a sigmoid-type variation withmore » temperature which follows the integral Boltzmann distribution function. This suggests that the apparent activation with temperature of graphite reactive sites that causes deviations from the LH model is rooted in specific structural and electronic properties of surface sites on graphite. A semi-global kinetic model was proposed, whereby the classical LH model was modified with a temperature-dependent reaction order for water. The new Boltzmann-enhanced model (BLH) was shown to consistently predict experimental oxidation rates over large ranges of temperature (800-1100 oC) and partial pressures of water (3-1200 Pa) and hydrogen (0-300 Pa), not only for the four grades of graphite but also for the historic grade H-451. The BLH model offers as more reliable input for modeling the chemical environment effects during the life-time operation of new grades of graphite in advanced nuclear reactors operating at high and very high temperatures.« less

Mathematical Methods for Physics and Engineering Third Edition Paperback Set

NASA Astrophysics Data System (ADS)

Riley, Ken F.; Hobson, Mike P.; Bence, Stephen J.

2006-06-01

Prefaces; 1. Preliminary algebra; 2. Preliminary calculus; 3. Complex numbers and hyperbolic functions; 4. Series and limits; 5. Partial differentiation; 6. Multiple integrals; 7. Vector algebra; 8. Matrices and vector spaces; 9. Normal modes; 10. Vector calculus; 11. Line, surface and volume integrals; 12. Fourier series; 13. Integral transforms; 14. First-order ordinary differential equations; 15. Higher-order ordinary differential equations; 16. Series solutions of ordinary differential equations; 17. Eigenfunction methods for differential equations; 18. Special functions; 19. Quantum operators; 20. Partial differential equations: general and particular; 21. Partial differential equations: separation of variables; 22. Calculus of variations; 23. Integral equations; 24. Complex variables; 25. Application of complex variables; 26. Tensors; 27. Numerical methods; 28. Group theory; 29. Representation theory; 30. Probability; 31. Statistics; Index.

Exact Solutions for the Integrable Sixth-Order Drinfeld-Sokolov-Satsuma-Hirota System by the Analytical Methods.

PubMed

Manafian Heris, Jalil; Lakestani, Mehrdad

2014-01-01

We establish exact solutions including periodic wave and solitary wave solutions for the integrable sixth-order Drinfeld-Sokolov-Satsuma-Hirota system. We employ this system by using a generalized (G'/G)-expansion and the generalized tanh-coth methods. These methods are developed for searching exact travelling wave solutions of nonlinear partial differential equations. It is shown that these methods, with the help of symbolic computation, provide a straightforward and powerful mathematical tool for solving nonlinear partial differential equations.

In Vitro Partial-Body Dose Assessment Using a Radiation Responsive Protein Biomarker

DTIC Science & Technology

2005-01-01

would design and evaluate the dosimetry of the murine in vivo partial-body irradiation set-up. Thermo-luminescent dosimeter (TLD) chips or Optically...Stimulated Luminescent ( OSL ) should be placed near the mice in the plexiglass tubes in order to measure the dose profile to the mice. GAFCHROMIC...TLDs) chips or ( OSLs ) will be placed near the mice in the Plexiglas tubes in order to measure the dose to the mice. TLDs or OSLs will be placed

Resolved magnetic-field structure and variability near the event horizon of Sagittarius A.

PubMed

Johnson, Michael D; Fish, Vincent L; Doeleman, Sheperd S; Marrone, Daniel P; Plambeck, Richard L; Wardle, John F C; Akiyama, Kazunori; Asada, Keiichi; Beaudoin, Christopher; Blackburn, Lindy; Blundell, Ray; Bower, Geoffrey C; Brinkerink, Christiaan; Broderick, Avery E; Cappallo, Roger; Chael, Andrew A; Crew, Geoffrey B; Dexter, Jason; Dexter, Matt; Freund, Robert; Friberg, Per; Gold, Roman; Gurwell, Mark A; Ho, Paul T P; Honma, Mareki; Inoue, Makoto; Kosowsky, Michael; Krichbaum, Thomas P; Lamb, James; Loeb, Abraham; Lu, Ru-Sen; MacMahon, David; McKinney, Jonathan C; Moran, James M; Narayan, Ramesh; Primiani, Rurik A; Psaltis, Dimitrios; Rogers, Alan E E; Rosenfeld, Katherine; SooHoo, Jason; Tilanus, Remo P J; Titus, Michael; Vertatschitsch, Laura; Weintroub, Jonathan; Wright, Melvyn; Young, Ken H; Zensus, J Anton; Ziurys, Lucy M

2015-12-04

Near a black hole, differential rotation of a magnetized accretion disk is thought to produce an instability that amplifies weak magnetic fields, driving accretion and outflow. These magnetic fields would naturally give rise to the observed synchrotron emission in galaxy cores and to the formation of relativistic jets, but no observations to date have been able to resolve the expected horizon-scale magnetic-field structure. We report interferometric observations at 1.3-millimeter wavelength that spatially resolve the linearly polarized emission from the Galactic Center supermassive black hole, Sagittarius A*. We have found evidence for partially ordered magnetic fields near the event horizon, on scales of ~6 Schwarzschild radii, and we have detected and localized the intrahour variability associated with these fields. Copyright © 2015, American Association for the Advancement of Science.

WebAlchemist: a Web transcoding system for mobile Web access in handheld devices

NASA Astrophysics Data System (ADS)

Whang, Yonghyun; Jung, Changwoo; Kim, Jihong; Chung, Sungkwon

2001-11-01

In this paper, we describe the design and implementation of WebAlchemist, a prototype web transcoding system, which automatically converts a given HTML page into a sequence of equivalent HTML pages that can be properly displayed on a hand-held device. The Web/Alchemist system is based on a set of HTML transcoding heuristics managed by the Transcoding Manager (TM) module. In order to tackle difficult-to-transcode pages such as ones with large or complex table structures, we have developed several new transcoding heuristics that extract partial semantics from syntactic information such as the table width, font size and cascading style sheet. Subjective evaluation results using popular HTML pages (such as the CNN home page) show that WebAlchemist generates readable, structure-preserving transcoded pages, which can be properly displayed on hand-held devices.

Modeling and Analysis of a Nonlinear Age-Structured Model for Tumor Cell Populations with Quiescence

NASA Astrophysics Data System (ADS)

Liu, Zijian; Chen, Jing; Pang, Jianhua; Bi, Ping; Ruan, Shigui

2018-05-01

We present a nonlinear first-order hyperbolic partial differential equation model to describe age-structured tumor cell populations with proliferating and quiescent phases at the avascular stage in vitro. The division rate of the proliferating cells is assumed to be nonlinear due to the limitation of the nutrient and space. The model includes a proportion of newborn cells that enter directly the quiescent phase with age zero. This proportion can reflect the effect of treatment by drugs such as erlotinib. The existence and uniqueness of solutions are established. The local and global stabilities of the trivial steady state are investigated. The existence and local stability of the positive steady state are also analyzed. Numerical simulations are performed to verify the results and to examine the impacts of parameters on the nonlinear dynamics of the model.

Theoretical study of the partial molar volume change associated with the pressure-induced structural transition of ubiquitin

PubMed Central

Imai, Takashi; Ohyama, Shusaku; Kovalenko, Andriy; Hirata, Fumio

2007-01-01

The partial molar volume (PMV) change associated with the pressure-induced structural transition of ubiquitin is analyzed by the three-dimensional reference interaction site model (3D-RISM) theory of molecular solvation. The theory predicts that the PMV decreases upon the structural transition, which is consistent with the experimental observation. The volume decomposition analysis demonstrates that the PMV reduction is primarily caused by the decrease in the volume of structural voids in the protein, which is partially canceled by the volume expansion due to the hydration effects. It is found from further analysis that the PMV reduction is ascribed substantially to the penetration of water molecules into a specific part of the protein. Based on the thermodynamic relation, this result implies that the water penetration causes the pressure-induced structural transition. It supports the water penetration model of pressure denaturation of proteins proposed earlier. PMID:17660257

Theoretical study of the partial molar volume change associated with the pressure-induced structural transition of ubiquitin.

PubMed

Imai, Takashi; Ohyama, Shusaku; Kovalenko, Andriy; Hirata, Fumio

2007-09-01

The partial molar volume (PMV) change associated with the pressure-induced structural transition of ubiquitin is analyzed by the three-dimensional reference interaction site model (3D-RISM) theory of molecular solvation. The theory predicts that the PMV decreases upon the structural transition, which is consistent with the experimental observation. The volume decomposition analysis demonstrates that the PMV reduction is primarily caused by the decrease in the volume of structural voids in the protein, which is partially canceled by the volume expansion due to the hydration effects. It is found from further analysis that the PMV reduction is ascribed substantially to the penetration of water molecules into a specific part of the protein. Based on the thermodynamic relation, this result implies that the water penetration causes the pressure-induced structural transition. It supports the water penetration model of pressure denaturation of proteins proposed earlier.

Manifolds of magnetic ordered states and excitations in the almost Heisenberg pyrochlore antiferromagnet MgCr2O4

NASA Astrophysics Data System (ADS)

Gao, S.; Guratinder, K.; Stuhr, U.; White, J. S.; Mansson, M.; Roessli, B.; Fennell, T.; Tsurkan, V.; Loidl, A.; Ciomaga Hatnean, M.; Balakrishnan, G.; Raymond, S.; Chapon, L.; Garlea, V. O.; Savici, A. T.; Cervellino, A.; Bombardi, A.; Chernyshov, D.; Rüegg, Ch.; Haraldsen, J. T.; Zaharko, O.

2018-04-01

In spinels A Cr2O4(A =Mg, Zn), realization of the classical pyrochlore Heisenberg antiferromagnet model is complicated by a strong spin-lattice coupling: the extensive degeneracy of the ground state is lifted by a magneto-structural transition at TN=12.5 K. We study the resulting low-temperature low-symmetry crystal structure by synchrotron x-ray diffraction. The consistent features of x-ray low-temperature patterns are explained by the tetragonal model of Ehrenberg et al. [Pow. Diff. 17, 230 (2002), 10.1154/1.1479738], while other features depend on sample or cooling protocol. A complex, partially ordered magnetic state is studied by neutron diffraction and spherical neutron polarimetry. Multiple magnetic domains of configuration arms of the propagation vectors k1=(1/2 1/2 0 ) ,k2=(1 0 1/2 ) appear. The ordered moment reaches 1.94(3) μB/Cr3 + for k1 and 2.08(3) μB/Cr3 + for k2, if equal amount of the k1 and k2 phases is assumed. The magnetic arrangements have the dominant components along the [110] and [1 -10 ] diagonals and a smaller c component. We use inelastic neutron scattering to investigate the spin excitations, which comprise a mixture of dispersive spin waves propagating from the magnetic Bragg peaks and resonance modes centered at equal energy steps of 4.5 meV. We interpret these as acoustic and optical spin wave branches, but show that the neutron scattering cross sections of transitions within a unit of two corner-sharing tetrahedra match the observed intensity distribution of the resonances. The distinctive fingerprint of clusterlike excitations in the optical spin wave branches suggests that propagating excitations are localized by the complex crystal structure and magnetic orders.

Characterization of two distinct beta2-microglobulin unfolding intermediates that may lead to amyloid fibrils of different morphology.

PubMed

Armen, Roger S; Daggett, Valerie

2005-12-13

The self-assembly of beta(2)-microglobulin into fibrils leads to dialysis-related amyloidosis. pH-mediated partial unfolding is required for the formation of the amyloidogenic intermediate that then self-assembles into amyloid fibrils. Two partially folded intermediates of beta(2)-microglobulin have been identified experimentally and linked to the formation of fibrils of distinct morphology, yet it remains difficult to characterize these partially unfolded states at high resolution using experimental approaches. Consequently, we have performed molecular dynamics simulations at neutral and low pH to determine the structures of these partially unfolded amyloidogenic intermediates. In the low-pH simulations, we observed the formation of alpha-sheet structure, which was first proposed by Pauling and Corey. Multiple simulations were performed, and two distinct intermediate state ensembles were identified that may account for the different fibril morphologies. The predominant early unfolding intermediate was nativelike in structure, in agreement with previous NMR studies. The late unfolding intermediate was significantly disordered, but it maintained an extended elongated structure, with hydrophobic clusters and residual alpha-extended chain strands in specific regions of the sequence that map to amyloidogenic peptides. We propose that the formation of alpha-sheet facilitates self-assembly into partially unfolded prefibrillar amyloidogenic intermediates.

When structure affects function--the need for partial volume effect correction in functional and resting state magnetic resonance imaging studies.

PubMed

Dukart, Juergen; Bertolino, Alessandro

2014-01-01

Both functional and also more recently resting state magnetic resonance imaging have become established tools to investigate functional brain networks. Most studies use these tools to compare different populations without controlling for potential differences in underlying brain structure which might affect the functional measurements of interest. Here, we adapt a simulation approach combined with evaluation of real resting state magnetic resonance imaging data to investigate the potential impact of partial volume effects on established functional and resting state magnetic resonance imaging analyses. We demonstrate that differences in the underlying structure lead to a significant increase in detected functional differences in both types of analyses. Largest increases in functional differences are observed for highest signal-to-noise ratios and when signal with the lowest amount of partial volume effects is compared to any other partial volume effect constellation. In real data, structural information explains about 25% of within-subject variance observed in degree centrality--an established resting state connectivity measurement. Controlling this measurement for structural information can substantially alter correlational maps obtained in group analyses. Our results question current approaches of evaluating these measurements in diseased population with known structural changes without controlling for potential differences in these measurements.

Complementary and partially complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing.

PubMed

Monti, Susanna; Cacelli, Ivo; Ferretti, Alessandro; Prampolini, Giacomo; Barone, Vincenzo

2011-07-21

Molecular dynamics simulations (90 ns) of different DNA complexes attached to a functionalized substrate in solution were performed in order to clarify the behavior of mismatched DNA sequences captured by a tethered DNA probe (biochip). Examination of the trajectories revealed that the substrate influence and a series of cooperative events, including recognition, reorientation and reorganization of the bases, could induce the formation of stable duplexes having non-canonical arrangements. Major adjustment of the structures was observed when the mutated base was located in the end region of the chain close to the surface. This journal is © the Owner Societies 2011

Propagation of partially coherent vector anomalous vortex beam in turbulent atmosphere

NASA Astrophysics Data System (ADS)

Zhang, Xu; Wang, Haiyan; Tang, Lei

2018-01-01

A theoretical model is proposed to describe a partially coherent vector anomalous vortex(AV) beam. Based on the extended Huygens-Fresnel principle, analytical propagation formula for the proposed beams in turbulent atmosphere is derived. The spectral properties of the partially coherent vector AV beam are explored by using the unified theory of coherence and polarization in detail. It is interesting to find that the turbulence of atmosphere and the source parameter of the partially coherent vector AV beam( order, topological charge, coherence length, beam waist size etc) have significantly impacted the propagation properties of the partially coherent vector AV beam in turbulent atmosphere.

Partially entangled states bridge in quantum teleportation

NASA Astrophysics Data System (ADS)

Cai, Xiao-Fei; Yu, Xu-Tao; Shi, Li-Hui; Zhang, Zai-Chen

2014-10-01

The traditional method for information transfer in a quantum communication system using partially entangled state resource is quantum distillation or direct teleportation. In order to reduce the waiting time cost in hop-by-hop transmission and execute independently in each node, we propose a quantum bridging method with partially entangled states to teleport quantum states from source node to destination node. We also prove that the designed specific quantum bridging circuit is feasible for partially entangled states teleportation across multiple intermediate nodes. Compared to two traditional ways, our partially entanglement quantum bridging method uses simpler logic gates, has better security, and can be used in less quantum resource situation.

Quantifying the potential of III-V/Si partial concentrator by a statistical approach

NASA Astrophysics Data System (ADS)

Lee, Kan-Hua; Araki, Kenji; Ota, Yasuyuki; Nishioka, Kensuke; Yamaguchi, Masafumi

2017-09-01

We propose a theoretical framework for analyzing the energy yields of partial concentrators. A partial concentrator uses a concentrator cell to absorb the principal defracted or reflected light rays from its concentrator optics and a backplane cell to absorbs the diffused or defocused light. This concept can be applied to the concentrator system when accurate sun-tracking is not available, such as on a vehicle. This analysis framework provides a simplified way to describe the uncertainties of solar incidences dealt by partial concentrator. This help identified a clearer design criteria of partial concentrator in order to outperform the flat-panel PV or conventional CPV.

Impacts from Partial Removal of Decommissioned Oil and Gas Platforms on Fish Biomass and Production on the Remaining Platform Structure and Surrounding Shell Mounds.

PubMed

Claisse, Jeremy T; Pondella, Daniel J; Love, Milton; Zahn, Laurel A; Williams, Chelsea M; Bull, Ann S

2015-01-01

When oil and gas platforms become obsolete they go through a decommissioning process. This may include partial removal (from the surface to 26 m depth) or complete removal of the platform structure. While complete removal would likely eliminate most of the existing fish biomass and associated secondary production, we find that the potential impacts of partial removal would likely be limited on all but one platform off the coast of California. On average 80% of fish biomass and 86% of secondary fish production would be retained after partial removal, with above 90% retention expected for both metrics on many platforms. Partial removal would likely result in the loss of fish biomass and production for species typically found residing in the shallow portions of the platform structure. However, these fishes generally represent a small proportion of the fishes associated with these platforms. More characteristic of platform fauna are the primarily deeper-dwelling rockfishes (genus Sebastes). "Shell mounds" are biogenic reefs that surround some of these platforms resulting from an accumulation of mollusk shells that have fallen from the shallow areas of the platforms mostly above the depth of partial removal. We found that shell mounds are moderately productive fish habitats, similar to or greater than natural rocky reefs in the region at comparable depths. The complexity and areal extent of these biogenic habitats, and the associated fish biomass and production, will likely be reduced after either partial or complete platform removal. Habitat augmentation by placing the partially removed platform superstructure or some other additional habitat enrichment material (e.g., rock boulders) on the seafloor adjacent to the base of partially removed platforms provides additional options to enhance fish production, potentially mitigating reductions in shell mound habitat.

Synthesis and characterization of two crystallographic forms of Ag{sub 0.79}VS{sub 2}

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

Ali, Mazhar N., E-mail: maz@berkeley.edu; Ji, Huiwen; Hirai, Daigorou

2013-06-15

A previously unreported compound, Ag{sub 0.79}VS{sub 2}, has been synthesized; its structure and elementary properties are reported. Ag{sub 0.79}VS{sub 2} crystallizes in two forms, designated as the α and β, related to the 1s-InTaS{sub 2} structure. Single crystal x-ray diffraction shows the α form to have a single layer hexagonal structure with a unit cell of 3.213(3) Å×7.809(6) Å, consisting of layers of edge-shared VS{sub 6} triangular prisms separated by layers of Ag. The β form is similar but has an a{sub o}√((3)) supercell in the basal plane, yielding a unit cell of 5.573(5) Å×7.822(6) Å. Both forms have disorderedmore » and displaced silver in the basal plane, but the β form has partial ordering of its silver sublattice and in-plane vanadium trimers. Resistivity measurements show metallic temperature dependence with an unusual hysteresis between 210 K and 130 K. Magnetic susceptibility measurements show Pauli Paramagnetic behavior. The Seebeck coefficient at 300 K is 42 µV/K. - Graphical abstract: Red=Vanadium, Gray=Silver, Yellow=Sulfur. Top left is α-Ag{sub 0.79}VS{sub 2} in the 1s-InTaS{sub 2} structure type. Top right: 2a×2b projection down the c-axis with displacement ellipsoids (50% probability) of atoms drawn to illustrate the split silver model. Bottom left is β-Ag{sub 0.79}VS{sub 2} having the a{sub o}√((3)) supercell. Bottom right: projection along the c-axis, displacement ellipsoids of atoms drawn. - Highlights: • Two crystallographic forms of Ag{sub 0.79}VS{sub 2}, designated α and β, are reported. • They are found to crystallize in the 1s-InTaS{sub 2} structure type. • β-Ag{sub 0.79}VS{sub 2} has partial ordering of the Ag sublattice and vanadium trimers. • Ag{sub 0.79}VS{sub 2} shows Pauli Paramagnetic behavior, a Seebeck coefficient of 42 µV/K at 300 K. • Ag{sub 0.79}VS{sub 2} shows metallic resistivity with an unusual hysteresis between 210 K and 130 K.« less

Magnetoelectric properties of Pb free Bi2FeTiO6: A theoretical investigation

NASA Astrophysics Data System (ADS)

Patra, Lokanath; Ravindran, P.

2018-05-01

The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method. Our structural optimization using total energy calculations for different potential structures show a minimum energy for a non-centrosymmetric rhombohedral structure with R3c space group. Bi2FeTiO6 is found to be an antiferromagnetic insulator with C-type magnetic ordering with bandgap value of 0.3 eV. The calculated magnetic moment of 3.52 μB at Fe site shows the high spin arrangement of 3d electrons which is also confirmed by our orbital projected density of states analysis. We have analyzed the characteristics of bonding present between the constituents of Bi2FeTiO6 with the help of calculated partial density of states and Born effective charges. The ground state of the nearest centrosymmetric structure is found to be a G-type antiferromagnet with half metallicity showing that by the application of external electric field we can not only get a polarized state but also change the magnetic ordering and electronic structure in the present compound indicating strong magnetoelectric coupling. The cation sites the coexistence of Bi 6s lone pair (bring disproportionate charge distribution) and Ti4+ d0 ions which brings covalency produces off-center displacement and favors a non-centrosymmetric ground state and thus ferroelectricity. Our Berry phase calculation gives a polarization of 48 µCcm-2 for Bi2FeTiO6.

Evidence of Liquid Crystal-Assisted Abiotic Ligation of Nucleic Acids

NASA Astrophysics Data System (ADS)

Fraccia, Tommaso P.; Zanchetta, Giuliano; Rimoldi, Valeria; Clark, Noel A.; Bellini, Tommaso

2015-06-01

The emergence of early life must have been marked by the appearance in the prebiotic era of complex molecular structures and systems, motivating the investigation of conditions that could not only facilitate appropriate chemical synthesis, but also provide the mechanisms of molecular selection and structural templating necessary to pilot the complexification toward specific molecular patterns. We recently proposed and demonstrated that these functions could be afforded by the spontaneous ordering of ultrashort nucleic acids oligomers into Liquid Crystal (LC) phases. In such supramolecular assemblies, duplex-forming oligomers are held in average end-to-end contact to form chemically discontinuous but physically continuous double helices. Using blunt ended duplexes, we found that LC formation could both provide molecular selection mechanisms and boost inter-oligomer ligation. This paper provides an essential extension to this notion by investigating the catalytic effects of LC ordering in duplexes with mutually interacting overhangs. Specifically, we studied the influence of LC ordering of 5'-hydroxy-3'-phosphate partially self-complementary DNA 14mers with 3'-CG sticky-ends, on the efficiency of non-enzymatic ligation reaction induced by water-soluble carbodiimide EDC as condensing agent. We investigated the ligation products in mixtures of DNA with poly-ethylene glycol (PEG) at three PEG concentrations at which the system phase separates creating DNA-rich droplets that organize into isotropic, nematic LC and columnar LC phases. We observe remarkable LC-enhanced chain lengthening, and we demonstrate that such lengthening effectively promotes and stabilizes LC domains, providing the kernel of a positive feedback cycle by which LC ordering promotes elongation, in turn stabilizing the LC ordering.

77 FR 11486 - Fresh Garlic From the People's Republic of China: Partial Final Results and Partial Final...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-02-27

... between grades are based on color, size, sheathing, and level of decay. The scope of the order does not... Less than Fair Value: Static Random Access Memory Semiconductors From Taiwan, 63 FR 8909, 8911...

A simple method for identifying parameter correlations in partially observed linear dynamic models.

PubMed

Li, Pu; Vu, Quoc Dong

2015-12-14

Parameter estimation represents one of the most significant challenges in systems biology. This is because biological models commonly contain a large number of parameters among which there may be functional interrelationships, thus leading to the problem of non-identifiability. Although identifiability analysis has been extensively studied by analytical as well as numerical approaches, systematic methods for remedying practically non-identifiable models have rarely been investigated. We propose a simple method for identifying pairwise correlations and higher order interrelationships of parameters in partially observed linear dynamic models. This is made by derivation of the output sensitivity matrix and analysis of the linear dependencies of its columns. Consequently, analytical relations between the identifiability of the model parameters and the initial conditions as well as the input functions can be achieved. In the case of structural non-identifiability, identifiable combinations can be obtained by solving the resulting homogenous linear equations. In the case of practical non-identifiability, experiment conditions (i.e. initial condition and constant control signals) can be provided which are necessary for remedying the non-identifiability and unique parameter estimation. It is noted that the approach does not consider noisy data. In this way, the practical non-identifiability issue, which is popular for linear biological models, can be remedied. Several linear compartment models including an insulin receptor dynamics model are taken to illustrate the application of the proposed approach. Both structural and practical identifiability of partially observed linear dynamic models can be clarified by the proposed method. The result of this method provides important information for experimental design to remedy the practical non-identifiability if applicable. The derivation of the method is straightforward and thus the algorithm can be easily implemented into a software packet.

Densities of L-Glutamic Acid HCl Drug in Aqueous NaCl and KCl Solutions at Different Temperatures

NASA Astrophysics Data System (ADS)

Ryshetti, Suresh; Raghuram, Noothi; Rani, Emmadi Jayanthi; Tangeda, Savitha Jyostna

2016-04-01

Densities (ρ ) of (0.01 to 0.07) {mol}{\\cdot } {kg}^{-1} L-Glutamic acid HCl (L-HCl) drug in water, and in aqueous NaCl and KCl (0.5 and 1.0) {mol}{\\cdot } {kg}^{-1} solutions have been reported as a function of temperature at T = (298.15, 303.15, 308.15, and 313.15) K and atmospheric pressure. The accurate density (ρ ) values are used to estimate the various parameters such as the apparent molar volume (V_{2,{\\upphi }}), the partial molar volume (V2^{∞}), the isobaric thermal expansion coefficient (α 2), the partial molar expansion (E2^{∞}), and Hepler's constant (partial 2V2^{∞}/partial T2)P. The Cosphere overlap model is used to understand the solute-solvent interactions in a ternary mixture (L-HCl drug + NaCl or KCl + water). Hepler's constant (partial 2V2^{∞}/partial T2)_P is utilized to interpret the structure-making or -breaking ability of L-HCl drug in aqueous NaCl and KCl solutions, and the results are inferred that L-HCl drug acts as a structure maker, i.e., kosmotrope in aqueous NaCl solutions and performs as a structure breaker, i.e., chaotrope in aqueous KCl solutions.

New Distributed Multipole Methods for Accurate Electrostatics for Large-Scale Biomolecular Simultations

NASA Astrophysics Data System (ADS)

Sagui, Celeste

2006-03-01

An accurate and numerically efficient treatment of electrostatics is essential for biomolecular simulations, as this stabilizes much of the delicate 3-d structure associated with biomolecules. Currently, force fields such as AMBER and CHARMM assign ``partial charges'' to every atom in a simulation in order to model the interatomic electrostatic forces, so that the calculation of the electrostatics rapidly becomes the computational bottleneck in large-scale simulations. There are two main issues associated with the current treatment of classical electrostatics: (i) how does one eliminate the artifacts associated with the point-charges (e.g., the underdetermined nature of the current RESP fitting procedure for large, flexible molecules) used in the force fields in a physically meaningful way? (ii) how does one efficiently simulate the very costly long-range electrostatic interactions? Recently, we have dealt with both of these challenges as follows. In order to improve the description of the molecular electrostatic potentials (MEPs), a new distributed multipole analysis based on localized functions -- Wannier, Boys, and Edminston-Ruedenberg -- was introduced, which allows for a first principles calculation of the partial charges and multipoles. Through a suitable generalization of the particle mesh Ewald (PME) and multigrid method, one can treat electrostatic multipoles all the way to hexadecapoles all without prohibitive extra costs. The importance of these methods for large-scale simulations will be discussed, and examplified by simulations from polarizable DNA models.

An integrated production-inventory model for the singlevendor two-buyer problem with partial backorder, stochastic demand, and service level constraints

NASA Astrophysics Data System (ADS)

Arfawi Kurdhi, Nughthoh; Adi Diwiryo, Toray; Sutanto

2016-02-01

This paper presents an integrated single-vendor two-buyer production-inventory model with stochastic demand and service level constraints. Shortage is permitted in the model, and partial backordered partial lost sale. The lead time demand is assumed follows a normal distribution and the lead time can be reduced by adding crashing cost. The lead time and ordering cost reductions are interdependent with logaritmic function relationship. A service level constraint policy corresponding to each buyer is considered in the model in order to limit the level of inventory shortages. The purpose of this research is to minimize joint total cost inventory model by finding the optimal order quantity, safety stock, lead time, and the number of lots delivered in one production run. The optimal production-inventory policy gained by the Lagrange method is shaped to account for the service level restrictions. Finally, a numerical example and effects of the key parameters are performed to illustrate the results of the proposed model.

Achieving second order advantage with multi-way partial least squares and residual bi-linearization with total synchronous fluorescence data of monohydroxy-polycyclic aromatic hydrocarbons in urine samples.

PubMed

Calimag-Williams, Korina; Knobel, Gaston; Goicoechea, H C; Campiglia, A D

2014-02-06

An attractive approach to handle matrix interference in samples of unknown composition is to generate second- or higher-order data formats and process them with appropriate chemometric algorithms. Several strategies exist to generate high-order data in fluorescence spectroscopy, including wavelength time matrices, excitation-emission matrices and time-resolved excitation-emission matrices. This article tackles a different aspect of generating high-order fluorescence data as it focuses on total synchronous fluorescence spectroscopy. This approach refers to recording synchronous fluorescence spectra at various wavelength offsets. Analogous to the concept of an excitation-emission data format, total synchronous data arrays fit into the category of second-order data. The main difference between them is the non-bilinear behavior of synchronous fluorescence data. Synchronous spectral profiles change with the wavelength offset used for sample excitation. The work presented here reports the first application of total synchronous fluorescence spectroscopy to the analysis of monohydroxy-polycyclic aromatic hydrocarbons in urine samples of unknown composition. Matrix interference is appropriately handled by processing the data either with unfolded-partial least squares and multi-way partial least squares, both followed by residual bi-linearization. Copyright © 2013 Elsevier B.V. All rights reserved.

Pressure effects on the structure, kinetic, and thermodynamic properties of heat-induced aggregation of protein studied by FT-IR spectroscopy

NASA Astrophysics Data System (ADS)

Taniguchi, Y.; Okuno, A.; Kato, M.

2010-03-01

Pressure can retrain the heat-induced aggregation and dissociate the heat-induced aggregates. We observed the aggregation-preventing pressure effect and the aggregates-dissociating pressure effect to characterize the heat-induced aggregation of equine serum albumin (ESA) by FT-IR spectroscopy. The results suggest the α-helical structure collapses at the beginning of heat-induced aggregation through the swollen structure, and then the rearrangement of structure to the intermolecular β-sheet takes place through partially unfolded structure. We determined the activation volume for the heat-induced aggregation (ΔV# = +93 ml/mol) and the partial molar volume difference between native state and heat-induced aggregates (ΔV=+32 ml/mol). This positive partial molar volume difference suggests that the heat-induced aggregates have larger internal voids than the native structure. Moreover, the positive volume change implies that the formation of the intermolecular β-sheet is unfavorable under high pressure.

Theory of Metastable State Relaxation in a Gravitational Field for Non-Critical Binary Systems with Non-Conserved Order Parameter

NASA Technical Reports Server (NTRS)

Izmailov, Alexander F.; Myerson, Allan S.

1993-01-01

A new mathematical ansatz is developed for solution of the time-dependent Ginzburg-Landau nonlinear partial differential equation describing metastable state relaxation in binary (solute+solvent) non-critical solutions with non-conserved scalar order parameter in presence of a gravitational field. It has been demonstrated analytically that in such systems metastability initiates heterogeneous solute redistribution which results in the formation of a non-equilibrium singly-periodic spatial solute structure in the new solute-rich phase. The critical radius of nucleation and the induction time in these systems are gravity-dependent. It has also been proved that metastable state relaxation in vertical columns of supersaturated non-critical binary solutions leads to formation of the solute concentration gradient. Analytical expression for this concentration gradient is found and analysed. It is concluded that gravity can initiate phase separation (nucleation or spinodal decomposition).

Intraoperative laparoscopic complications for urological cancer procedures

PubMed Central

Montes, Sergio Fernández-Pello; Rodríguez, Ivan Gonzalez; Ugarteburu, Rodrigo Gil; Villamil, Luis Rodríguez; Mendez, Begoña Diaz; Gil, Patricio Suarez; Madera, Javier Mosquera

2015-01-01

AIM: To structure the rate of intraoperative complications that requires an intraoperative or perioperative resolution. METHODS: We perform a literature review of Medline database. The research was focused on intraoperative laparoscopic procedures inside the field of urological oncology. General rate of perioperative complications in laparoscopic urologic surgery is described to be around 12.4%. Most of the manuscripts published do not make differences between pure intraoperative, intraoperative with postoperative consequences and postoperative complications. RESULTS: We expose a narrative statement of complications, possible solutions and possible preventions for most frequent retroperitoneal and pelvic laparoscopic surgery. We expose the results with the following order: retroperitoneal laparoscopic surgery (radical nephrectomy, partial nephrectomy, nephroureterectomy and adrenalectomy) and pelvic laparoscopic surgery (radical prostatectomy and radical cystectomy). CONCLUSION: Intraoperative complications vary from different series. More scheduled reports should be done in order to better understand the real rates of complications. PMID:25984519

Nonstoichiometric control of tunnel-filling order, thermal expansion, and dielectric relaxation in tetragonal tungsten Bronzes Ba0.5-xTaO3-x.

PubMed

Pan, Fengjuan; Li, Xiaohui; Lu, Fengqi; Wang, Xiaoming; Cao, Jiang; Kuang, Xiaojun; Véron, Emmanuel; Porcher, Florence; Suchomel, Matthew R; Wang, Jing; Allix, Mathieu

2015-09-21

Ordering of interpolated Ba(2+) chains and alternate Ta-O rows (TaO)(3+) in the pentagonal tunnels of tetragonal tungsten bronzes (TTB) is controlled by the nonstoichiometry in the highly nonstoichiometric Ba0.5-xTaO3-x system. In Ba0.22TaO2.72, the filling of Ba(2+) and (TaO)(3+) groups is partially ordered along the ab-plane of the simple TTB structure, resulting in a √2-type TTB superstructure (Pbmm), while in Ba0.175TaO2.675, the pentagonal tunnel filling is completely ordered along the b-axis of the simple TTB structure, leading to a triple TTB superstructure (P21212). Both superstructures show completely empty square tunnels favoring Ba(2+) conduction and feature unusual accommodation of Ta(5+) cations in the small triangular tunnels. In contrast with stoichiometric Ba6GaTa9O30, which shows linear thermal expansion of the cell parameters and monotonic decrease of permittivity with temperature within 100-800 K, these TTB superstructures and slightly nonstoichiometric simple TTB Ba0.4TaO2.9 display abnormally broad and frequency-dependent extrinsic dielectric relaxations in 10(3)-10(5) Hz above room temperature, a linear deviation of the c-axis thermal expansion around 600 K, and high dielectric permittivity ∼60-95 at 1 MHz at room temperature.

Imidazole C-2 Hydrogen/Deuterium Exchange Reaction at Histidine for Probing Protein Structure and Function with MALDI Mass Spectrometry

PubMed Central

Hayashi, Naoka; Kuyama, Hiroki; Nakajima, Chihiro; Kawahara, Kazuki; Miyagi, Masaru; Nishimura, Osamu; Matsuo, Hisayuki; Nakazawa, Takashi

2015-01-01

We present a mass spectrometric method for analyzing protein structure and function, based on the imidazole C-2 or histidine Cε1 hydrogen/deuterium (H/D) exchange reaction, which is intrinsically second order with respect to the concentrations of the imidazolium cation and OD− in D2O. The second-order rate constant (k2) of this reaction was calculated from the pH-dependency of the pseudo-first-order rate constant (kφ) obtained from the change of average mass ΔMr (0 ≤ ΔMr < 1) of a peptide fragment containing a defined histidine residue at incubation time (t) such that kφ = − [ln(1−ΔMr)]/t. We preferred using k2 rather than kφ because k2max (maximal value of k2) was empirically related to pKa as illustrated with a Brønsted plot: logk2max=-0.7pKa+α (α is an arbitrary constant), so that we could analyze the effect of structure on the H/D-exchange rate in terms of log(k2max/k2) representing the deviation of k2 from k2max. In the catalytic site of bovine ribonuclease A, His12 showed much larger change in log(k2max/k2) compared with His119 upon binding with cytidine 3′-monophosphate, as anticipated from the X-ray structures and the possible change in solvent accessibility. However, there is a need of considering the hydrogen bonds of the imidazole group with non-dissociable groups to interpret an extremely slow H/D exchange rate of His48 in partially solvent-exposed situation. PMID:24606199

The Historical Loss Scale: Longitudinal measurement equivalence and prospective links to anxiety among North American indigenous adolescents.

PubMed

Armenta, Brian E; Whitbeck, Les B; Habecker, Patrick N

2016-01-01

Thoughts of historical loss (i.e., the loss of culture, land, and people as a result of colonization) are conceptualized as a contributor to the contemporary distress experienced by North American Indigenous populations. Although discussions of historical loss and related constructs (e.g., historical trauma) are widespread within the Indigenous literature, empirical efforts to understand the consequence of historical loss are limited, partially because of the lack of valid assessments. In this study we evaluated the longitudinal measurement properties of the Historical Loss Scale (HLS)-a standardized measure that was developed to systematically examine the frequency with which Indigenous individuals think about historical loss-among a sample of North American Indigenous adolescents. We also test the hypothesis that thoughts of historical loss can be psychologically distressing. Via face-to-face interviews, 636 Indigenous adolescents from a single cultural group completed the HLS and a measure of anxiety at 4 time-points, which were separated by 1- to 2-year intervals (Mage = 12.09 years, SD = .86, 50.0% girls at baseline). Responses to the HLS were explained well by 3-factor (i.e., cultural loss, loss of people, and cultural mistreatment) and second-order factor structures. Both of these factor structures held full longitudinal metric (i.e., factor loadings) and scalar (i.e., intercepts) equivalence. In addition, using the second-order factor structure, more frequent thoughts of historical loss were associated with increased anxiety. The identified 3-factor and second-order HLS structures held full longitudinal measurement equivalence. Moreover, as predicted, our results suggest that historical loss can be psychologically distressing for Indigenous adolescents. (c) 2016 APA, all rights reserved).

Domain atrophy creates rare cases of functional partial protein domains.

PubMed

Prakash, Ananth; Bateman, Alex

2015-04-30

Protein domains display a range of structural diversity, with numerous additions and deletions of secondary structural elements between related domains. We have observed a small number of cases of surprising large-scale deletions of core elements of structural domains. We propose a new concept called domain atrophy, where protein domains lose a significant number of core structural elements. Here, we implement a new pipeline to systematically identify new cases of domain atrophy across all known protein sequences. The output of this pipeline was carefully checked by hand, which filtered out partial domain instances that were unlikely to represent true domain atrophy due to misannotations or un-annotated sequence fragments. We identify 75 cases of domain atrophy, of which eight cases are found in a three-dimensional protein structure and 67 cases have been inferred based on mapping to a known homologous structure. Domains with structural variations include ancient folds such as the TIM-barrel and Rossmann folds. Most of these domains are observed to show structural loss that does not affect their functional sites. Our analysis has significantly increased the known cases of domain atrophy. We discuss specific instances of domain atrophy and see that there has often been a compensatory mechanism that helps to maintain the stability of the partial domain. Our study indicates that although domain atrophy is an extremely rare phenomenon, protein domains under certain circumstances can tolerate extreme mutations giving rise to partial, but functional, domains.

A fully Sinc-Galerkin method for Euler-Bernoulli beam models

NASA Technical Reports Server (NTRS)

Smith, R. C.; Bowers, K. L.; Lund, J.

1990-01-01

A fully Sinc-Galerkin method in both space and time is presented for fourth-order time-dependent partial differential equations with fixed and cantilever boundary conditions. The Sinc discretizations for the second-order temporal problem and the fourth-order spatial problems are presented. Alternate formulations for variable parameter fourth-order problems are given which prove to be especially useful when applying the forward techniques to parameter recovery problems. The discrete system which corresponds to the time-dependent partial differential equations of interest are then formulated. Computational issues are discussed and a robust and efficient algorithm for solving the resulting matrix system is outlined. Numerical results which highlight the method are given for problems with both analytic and singular solutions as well as fixed and cantilever boundary conditions.

Stable multi-domain spectral penalty methods for fractional partial differential equations

NASA Astrophysics Data System (ADS)

Xu, Qinwu; Hesthaven, Jan S.

2014-01-01

We propose stable multi-domain spectral penalty methods suitable for solving fractional partial differential equations with fractional derivatives of any order. First, a high order discretization is proposed to approximate fractional derivatives of any order on any given grids based on orthogonal polynomials. The approximation order is analyzed and verified through numerical examples. Based on the discrete fractional derivative, we introduce stable multi-domain spectral penalty methods for solving fractional advection and diffusion equations. The equations are discretized in each sub-domain separately and the global schemes are obtained by weakly imposed boundary and interface conditions through a penalty term. Stability of the schemes are analyzed and numerical examples based on both uniform and nonuniform grids are considered to highlight the flexibility and high accuracy of the proposed schemes.

76 FR 24514 - Public Land Order No. 7764; Partial Revocation of Public Land Order No. 1479; Idaho

Federal Register 2010, 2011, 2012, 2013, 2014

2011-05-02

... acres of National Forest System land withdrawn on behalf of the United States Forest Service for Priest Lake Recreation Areas within the Kaniksu National Forest. The order also opens the land to disposition.... 1714, it is ordered as follows: 1. Public Land Order No. 1479, which withdrew National Forest System...

Transdomes sampling of lower and middle crust

NASA Astrophysics Data System (ADS)

Teyssier, C. P.; Whitney, D. L.; Roger, F.; Rey, P. F.

2015-12-01

Migmatite transdomes are formed by lateral and upward flow of partially molten crust in transtension zones (pull-apart structures). In order to understand the flow leading to this type of domes, 3D numerical models were set-up to simulate the general case of an extensional domain located between two strike-slip faults (pull-apart or dilational bridge). Results show that upper crust extension induces flow of the deep, low-viscosity crust, with rapid upward movement of transdome material when extension becomes localized. At this point a rolling hinge detachment allows rapid removal of upper crust. The internal structure of transdomes includes a subvertical high strain zone located beneath the zone of localized upper crust extension; this shear zone separates two elongate subdomes of foliation that show refolded/sheath folds. Lineation tends to be oriented dominantly subhorizontal when the amount of strike-slip motion is greater than the amount of upward flow of dome rocks. Models also predict nearly isothermal decompression of transdome material and rapid transfer of ~50 km deep rocks to the near surface. These model results are compared to the structural and metamorphic history of several transdomes, and in particular the Variscan Montagne Noire dome (French Massif Central) that consists of two domes separated by a complex high strain zone. The Montagne Noire dome contains ~315 Ma eclogite bodies (U-Pb zircon age) that record 1.4 GPa peak pressure. The eclogite bodies are wrapped in highly sheared migmatite that yield 314-310 Ma monazite ages interpreted as the metamorphism and deformation age. Based on these relations we conclude that the Montagne Noire transdome developed a channel of partially molten crust that likely entrained eclogite bodies from the deep crust (~50 km) before ascending to the near-surface. One implication of this work is that the flowing crust was deeply seated in the orogen although it remained a poor recorder of peak pressure of metamorphism. The eclogite bodies entrained in partially molten crust are a reliable marker of channel depth, especially when the ages of eclogite and migmatite are so close, like in the Montagne Noire. This indicates that channels of partially molten rocks are typically developed in the middle to deep orogenic crust (~50 km).

Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: A molecular dynamics study

DOE PAGES

Zhang, Feng; Sun, Yang; Ye, Zhuo; ...

2015-05-06

In this study, we have performed molecular dynamics simulations on a typical Al-based alloy Al 90Sm 10. The short-range and medium-range correlations of the system are reliably produced by ab initio calculations, whereas the long-range correlations are obtained with the assistance of a semi-empirical potential well-fitted to ab initio data. Our calculations show that a prepeak in the structure factor of this system emerges well above the melting temperature, and the intensity of the prepeak increases with increasing undercooling of the liquid. These results are in agreement with x-ray diffraction experiments. The interplay between the short-range order of the systemmore » originating from the large affinity between Al and Sm atoms, and the intrinsic repulsion between Sm atoms gives rise to a stronger correlation in the second peak than the first peak in the Sm–Sm partial pair correlation function (PPCF), which in turn produces the prepeak in the structure factor.« less

3D Bragg coherent diffractive imaging of five-fold multiply twinned gold nanoparticle

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

Kim, Jong Woo; Ulvestad, Andrew; Manna, Sohini

The formation mechanism of five-fold multiply twinned nanoparticles has been a long-term topic because of their geometrical incompatibility. So, various models have been proposed to explain how the internal structure of the multiply twinned nanoparticles accommodates the constraints of the solid-angle deficiency. Here, we investigate the internal structure, strain field and strain energy density of 600 nm sized five-fold multiply twinned gold nanoparticles quantitatively using Bragg coherent diffractive imaging, which is suitable for the study of buried defects and three-dimensional strain distribution with great precision. Our study reveals that the strain energy density in five-fold multiply twinned gold nanoparticles ismore » an order of magnitude higher than that of the single nanocrystals such as an octahedron and triangular plate synthesized under the same conditions. This result indicates that the strain developed while accommodating an angular misfit, although partially released through the introduction of structural defects, is still large throughout the crystal.« less

3D Bragg coherent diffractive imaging of five-fold multiply twinned gold nanoparticle

DOE PAGES

Kim, Jong Woo; Ulvestad, Andrew; Manna, Sohini; ...

2017-08-11

The formation mechanism of five-fold multiply twinned nanoparticles has been a long-term topic because of their geometrical incompatibility. So, various models have been proposed to explain how the internal structure of the multiply twinned nanoparticles accommodates the constraints of the solid-angle deficiency. Here, we investigate the internal structure, strain field and strain energy density of 600 nm sized five-fold multiply twinned gold nanoparticles quantitatively using Bragg coherent diffractive imaging, which is suitable for the study of buried defects and three-dimensional strain distribution with great precision. Our study reveals that the strain energy density in five-fold multiply twinned gold nanoparticles ismore » an order of magnitude higher than that of the single nanocrystals such as an octahedron and triangular plate synthesized under the same conditions. This result indicates that the strain developed while accommodating an angular misfit, although partially released through the introduction of structural defects, is still large throughout the crystal.« less

Revealing chemophoric sites in organophosphorus insecticides through the MIA-QSPR modeling of soil sorption data.

PubMed

Daré, Joyce K; Silva, Cristina F; Freitas, Matheus P

2017-10-01

Soil sorption of insecticides employed in agriculture is an important parameter to probe the environmental fate of organic chemicals. Therefore, methods for the prediction of soil sorption of new agrochemical candidates, as well as for the rationalization of the molecular characteristics responsible for a given sorption profile, are extremely beneficial for the environment. A quantitative structure-property relationship method based on chemical structure images as molecular descriptors provided a reliable model for the soil sorption prediction of 24 widely used organophosphorus insecticides. By means of contour maps obtained from the partial least squares regression coefficients and the variable importance in projection scores, key molecular moieties were targeted for possible structural modification, in order to obtain novel and more environmentally friendly insecticide candidates. The image-based descriptors applied encode molecular arrangement, atoms connectivity, groups size, and polarity; consequently, the findings in this work cannot be achieved by a simple relationship with hydrophobicity, usually described by the octanol-water partition coefficient. Copyright © 2017 Elsevier Inc. All rights reserved.

Phase structure of NJL model with weak renormalization group

NASA Astrophysics Data System (ADS)

Aoki, Ken-Ichi; Kumamoto, Shin-Ichiro; Yamada, Masatoshi

2018-06-01

We analyze the chiral phase structure of the Nambu-Jona-Lasinio model at finite temperature and density by using the functional renormalization group (FRG). The renormalization group (RG) equation for the fermionic effective potential V (σ ; t) is given as a partial differential equation, where σ : = ψ bar ψ and t is a dimensionless RG scale. When the dynamical chiral symmetry breaking (DχSB) occurs at a certain scale tc, V (σ ; t) has singularities originated from the phase transitions, and then one cannot follow RG flows after tc. In this study, we introduce the weak solution method to the RG equation in order to follow the RG flows after the DχSB and to evaluate the dynamical mass and the chiral condensate in low energy scales. It is shown that the weak solution of the RG equation correctly captures vacuum structures and critical phenomena within the pure fermionic system. We show the chiral phase diagram on temperature, chemical potential and the four-Fermi coupling constant.

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

Zhang Xuenan; Zhang Yundong; Tian He

We propose to employ the storage of light in a dynamically tuned add-drop resonator to realize an optical gyroscope of ultrahigh sensitivity and compact size. Taking the impact of the linewidth of incident light on the sensitivity into account, we investigate the effect of rotation on the propagation of a partially coherent light field in this dynamically tuned slow-light structure. It is demonstrated that the fundamental trade-off between the rotation-detection sensitivity and the linewidth will be overcome and the sensitivity-linewidth product will be enhanced by two orders of magnitude in comparison to that of the corresponding static slow-light structure. Furthermore,more » the optical gyroscope employing the storage of light in the dynamically tuned add-drop resonator can acquire ultrahigh sensitivity by extremely short fiber length without a high-performance laser source of narrow linewidth and a complex laser frequency stabilization system. Thus the proposal in this paper provides a promising and feasible scheme to realize highly sensitive and compact integrated optical gyroscopes by slow-light structures.« less

Automating the parallel processing of fluid and structural dynamics calculations

NASA Technical Reports Server (NTRS)

Arpasi, Dale J.; Cole, Gary L.

1987-01-01

The NASA Lewis Research Center is actively involved in the development of expert system technology to assist users in applying parallel processing to computational fluid and structural dynamic analysis. The goal of this effort is to eliminate the necessity for the physical scientist to become a computer scientist in order to effectively use the computer as a research tool. Programming and operating software utilities have previously been developed to solve systems of ordinary nonlinear differential equations on parallel scalar processors. Current efforts are aimed at extending these capabilities to systems of partial differential equations, that describe the complex behavior of fluids and structures within aerospace propulsion systems. This paper presents some important considerations in the redesign, in particular, the need for algorithms and software utilities that can automatically identify data flow patterns in the application program and partition and allocate calculations to the parallel processors. A library-oriented multiprocessing concept for integrating the hardware and software functions is described.

Ceria based inverse opals for thermochemical fuel production: Quantification and prediction of high temperature behavior

NASA Astrophysics Data System (ADS)

Casillas, Danielle Courtney

Solar energy has the potential to supply more than enough energy to meet humanity's energy demands. Here, a method for thermochemical solar energy storage through fuel production is presented. A porous non-stoichiometric oxide, ceria, undergoes partial thermal reduction and oxidation with concentrated solar energy as a heat source, and water as an oxidant. The resulting yields for hydrogen fuel and oxygen are produced in two discrete steps, while the starting material maintains its original phase. Ordered porosity has been shown superior to random porosity for thermochemical fuel production applications, but stability limits for these structures are currently undefined. Ceria-based inverse opals are currently being investigated to assess the architectural influence on thermochemical hydrogen production. Low tortuosity and continuous interconnected pore network allow for facile gas transport and improved reaction kinetics. Ceria-based ordered materials have recently been shown to increase maximum hydrogen production over non-ordered porous ceria. Thermal stability of ordered porosity was quantified using quantitative image analysis. Fourier analysis was applied to SEM images of the material. The algorithm results in an order parameter gamma that describes the degree of long range order maintained by these structures, where gamma>4 signifies ordered porosity. According to this metric, a minimum zirconium content of 20 atomic percent (at%) is necessary for these architectures to survive aggressive annealing up to 1000°C. Zirconium substituted ceria (ZSC) with Zr loadings in excess of 20at% developed undesired tetragonal phases. Through gamma, we were able to find a balance between the benefit of zirconium additions on structural stability and its negative impact on phase. This work demonstrates the stability of seemingly delicate architectures, and the operational limit for ceria based inverse opals to be 1000°C for 1microm pore size. Inverse opals having sub-micron pores did not sustain ordered structures after heating, and those larger than 1microm had reinforced structural stability. Furthermore, this analysis was applied to materials which underwent isothermal hydrogen/water redox cycles. ZDC20 inverse opals having 300, 650 and 1000nm pore sizes maintained ordered porosity at 800°C, indicating a novel opportunity for use at higher temperatures. The mechanism of inverse opal degradation was investigated. Both in situ and ex situ electron microscopy studies were performed on inverse opals subjected to high temperatures. Coarsening by surface diffusion was found to be the dominant grain growth mechanism. The inverse opal grain growth mechanism was found to deviate from that of porous materials due to the high porosity and an upper limit to grain size caused by structural confinement. Furthermore, in situ experiments enabled correlation of nano-scale grain growth to micro-scale feature changes, resulting in an empirical relationship. Lastly, this dissertation presents an investigation of the effect of ordered porosity on hydrogen production rate and quantity. These results differ from those presented in literature, and an opportunity for further investigation is proposed.

Object similarity affects the perceptual strategy underlying invariant visual object recognition in rats

PubMed Central

Rosselli, Federica B.; Alemi, Alireza; Ansuini, Alessio; Zoccolan, Davide

2015-01-01

In recent years, a number of studies have explored the possible use of rats as models of high-level visual functions. One central question at the root of such an investigation is to understand whether rat object vision relies on the processing of visual shape features or, rather, on lower-order image properties (e.g., overall brightness). In a recent study, we have shown that rats are capable of extracting multiple features of an object that are diagnostic of its identity, at least when those features are, structure-wise, distinct enough to be parsed by the rat visual system. In the present study, we have assessed the impact of object structure on rat perceptual strategy. We trained rats to discriminate between two structurally similar objects, and compared their recognition strategies with those reported in our previous study. We found that, under conditions of lower stimulus discriminability, rat visual discrimination strategy becomes more view-dependent and subject-dependent. Rats were still able to recognize the target objects, in a way that was largely tolerant (i.e., invariant) to object transformation; however, the larger structural and pixel-wise similarity affected the way objects were processed. Compared to the findings of our previous study, the patterns of diagnostic features were: (i) smaller and more scattered; (ii) only partially preserved across object views; and (iii) only partially reproducible across rats. On the other hand, rats were still found to adopt a multi-featural processing strategy and to make use of part of the optimal discriminatory information afforded by the two objects. Our findings suggest that, as in humans, rat invariant recognition can flexibly rely on either view-invariant representations of distinctive object features or view-specific object representations, acquired through learning. PMID:25814936

Structural and Functional Characterization of a Multifunctional Alanine-Rich Peptide Analogue from Pleuronectes americanus

PubMed Central

Migliolo, Ludovico; Silva, Osmar N.; Silva, Paula A.; Costa, Maysa P.; Costa, Carolina R.; Nolasco, Diego O.; Barbosa, João A. R. G.; Silva, Maria R. R.; Bemquerer, Marcelo P.; Lima, Lidia M. P.; Romanos, Maria T. V.; Freitas, Sonia M.; Magalhães, Beatriz S.; Franco, Octavio L.

2012-01-01

Recently, defense peptides that are able to act against several targets have been characterized. The present work focuses on structural and functional evaluation of the peptide analogue Pa-MAP, previously isolated as an antifreeze peptide from Pleuronectes americanus. Pa-MAP showed activities against different targets such as tumoral cells in culture (CACO-2, MCF-7 and HCT-116), bacteria (Escherichia coli ATCC 8739 and Staphylococcus aureus ATCC 25923), viruses (HSV-1 and HSV-2) and fungi (Candida parapsilosis ATCC 22019, Trichophyton mentagrophytes (28d&E) and T. rubrum (327)). This peptide did not show toxicity against mammalian cells such as erythrocytes, Vero and RAW 264.7 cells. Molecular mechanism of action was related to hydrophobic residues, since only the terminal amino group is charged at pH 7 as confirmed by potentiometric titration. In order to shed some light on its structure-function relations, in vitro and in silico assays were carried out using circular dichroism and molecular dynamics. Furthermore, Pa-MAP showed partial unfolding of the peptide changes in a wide pH (3 to 11) and temperature (25 to 95°C) ranges, although it might not reach complete unfolding at 95°C, suggesting a high conformational stability. This peptide also showed a conformational transition with a partial α-helical fold in water and a full α-helical core in SDS and TFE environments. These results were corroborated by spectral data measured at 222 nm and by 50 ns dynamic simulation. In conclusion, data reported here show that Pa-MAP is a potential candidate for drug design against pathogenic microorganisms due to its structural stability and wide activity against a range of targets. PMID:23056574

Structural and numerical chromosome aberration inducers in liver micronucleus test in rats with partial hepatectomy.

PubMed

Itoh, Satoru; Hattori, Chiharu; Nagata, Mayumi; Sanbuissho, Atsushi

2012-08-30

The liver micronucleus test is an important method to detect pro-mutagens such as active metabolites not reaching bone marrow due to their short lifespan. We have already reported that dosing of the test compound after partial hepatectomy (PH) is essential to detect genotoxicity of numerical chromosome aberration inducers in mice [Mutat. Res. 632 (2007) 89-98]. In naive animals, the proportion of binucleated cells in rats is less than half of that in mice, which suggests a species difference in the response to chromosome aberration inducers. In the present study, we investigated the responses to structural and numerical chromosome aberration inducers in the rat liver micronucleus test. Two structural chromosome aberretion inducers (diethylnitrosamine and 1,2-dimethylhydrazine) and two numerical chromosome aberration inducers (colchicine and carbendazim) were used in the present study. PH was performed a day before or after the dosing of the test compound in 8-week old male F344 rats and hepatocytes were isolated 4 days after the PH. As a result, diethylnitrosamine and 1,2-dimethylhydrazine, structural chromosome aberration inducers, exhibited significant increase in the incidence of micronucleated hepatocyte (MNH) when given either before and after PH. Colchicine and carbendazim, numerical chromosome aberration inducers, did not result in any toxicologically significant increase in MNH frequency when given before PH, while they exhibited MNH induction when given after PH. It is confirmed that dosing after PH is essential in order to detect genotoxicity of numerical chromosome aberration inducers in rats as well as in mice. Regarding the species difference, a different temporal response to colchicine was identified. Colchicine increased the incidence of MNH 4 days after PH in rats, although such induction in mice was observed 8-10 days after PH. Copyright © 2012 Elsevier B.V. All rights reserved.

Ni-doped (CeO2- δ )-YSZ mesoarchitectured with nanocrystalline framework: the effect of thermal treatment on structure, surface chemistry and catalytic properties in the partial oxidation of methane (CPOM)

NASA Astrophysics Data System (ADS)

Somacescu, Simona; Florea, Mihaela; Osiceanu, Petre; Calderon-Moreno, Jose Maria; Ghica, Corneliu; Serra, Jose Manuel

2015-11-01

Ni-doped (CeO2- δ )-YSZ (5 mol% Ni oxide, 10 mol% ceria) mesoarchitectures (MA) with nanocrystalline framework have been synthesized by an original, facile and cheap approach based on Triton X100 nonionic surfactant as template and water as solvent at a strong basic pH value. Following the hydrothermal treatment under autogenous pressure ( 18 bars), Ni, Ce, Y, and Zr were well ordered as MA with nanocrystalline framework, assuring thermal stability. A comprehensive investigation of structure, texture, morphology, and surface chemistry was performed by means of a variety of complementary techniques (X-Ray Diffraction, XRD; Raman Spectroscopy, RS; Brunauer—Emmett—Teller, BET; Temperature—Programmed Reduction, TPR; Transmission Electron Microscopy, TEM and DF-STEM; X-ray Photoelectron Spectroscopy, XPS; Catalytic activity and selectivity). N2 sorption measurements highlighted that the mesoporous structure is formed at 600 °C and remains stable at 800 °C. At 900 °C, the MA collapses, favoring the formation of macropores. The XRD and Raman Spectroscopy of all samples showed the presence of a pure, single phase with fluorite-type structure. At 900 °C, an increased tetragonal distortion of the cubic lattice was observed. The surface chemistry probed by XPS exhibits a mixture of oxidation states (Ce3+ + Ce4+) with high percentage of Ce3+ valence state 35 % and (Ni3+ and Ni2+) oxidation states induced by the thermal treatment. These nanoparticles assembled into MA show high stability and selectivity over time in catalytic partial oxidation of methane (CPOM). These promising performances suggest an interesting prospect for introduction as anode within IT-SOFC assemblies.

Fourth-order partial differential equation noise removal on welding images

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

Halim, Suhaila Abd; Ibrahim, Arsmah; Sulong, Tuan Nurul Norazura Tuan

2015-10-22

Partial differential equation (PDE) has become one of the important topics in mathematics and is widely used in various fields. It can be used for image denoising in the image analysis field. In this paper, a fourth-order PDE is discussed and implemented as a denoising method on digital images. The fourth-order PDE is solved computationally using finite difference approach and then implemented on a set of digital radiographic images with welding defects. The performance of the discretized model is evaluated using Peak Signal to Noise Ratio (PSNR). Simulation is carried out on the discretized model on different level of Gaussianmore » noise in order to get the maximum PSNR value. The convergence criteria chosen to determine the number of iterations required is measured based on the highest PSNR value. Results obtained show that the fourth-order PDE model produced promising results as an image denoising tool compared with median filter.« less

Propagation of partially coherent Lorentz and Lorentz-Gauss beams through a paraxial ABCD optical system in a turbulent atmosphere

NASA Astrophysics Data System (ADS)

Zhao, Chengliang; Cai, Yangjian

2011-05-01

Based on the generalized Huygens-Fresnel integral, propagation of partially coherent Lorentz and Lorentz-Gauss beams through a paraxial ABCD optical system in a turbulent atmosphere was investigated. Analytical propagation formulae were derived for the cross-spectral densities of partially coherent Lorentz and Lorentz-Gauss beams. As an application example, the focusing properties of partially coherent Gaussian, Lorentz and Lorentz-Gauss beams in a turbulent atmosphere and in free space were studied numerically and comparatively. It is found that the focusing properties of such beams are closely related to the initial coherence length and the structure constant of turbulence. By choosing a suitable initial coherence length, a partially coherent Lorentz beam can be focused more tightly than a Gaussian or Lorentz-Gauss beam in free space or in a turbulent atmosphere with small structure constant at the geometrical focal plane.

76 FR 59736 - Public Land Order No. 7779; Partial Revocation of Secretarial Order Dated September 24, 1942; Alaska

Federal Register 2010, 2011, 2012, 2013, 2014

2011-09-27

... Order No. 5184 (37 FR 5588 (1972)), as amended, and any other withdrawals, applications, or segregations...)), as amended, and any other withdrawal or segregation of record. Dated: September 6, 2011. Rhea S. Suh...

Ecological scenarios analyzed and evaluated by a shallow lake model.

PubMed

Kardaetz, Sascha; Strube, Torsten; Brüggemann, Rainer; Nützmann, Gunnar

2008-07-01

We applied the complex ecosystem model EMMO, which was adopted to the shallow lake Müggelsee (Germany), in order to evaluate a large set of ecological scenarios. By means of EMMO, 33 scenarios and 17 indicators were defined to characterize their effects on the lake ecosystem. The indicators were based on model outputs of EMMO and can be separated into biological indicators, such as chlorophyll-a and cyanobacteria, and hydro-chemical indicators, such as phosphorus. The question to be solved was, what is the ranking of the scenarios based on their characterization by these 17 indicators? And how can we handle high quantities of complex data within evaluation procedures? The scenario evaluation was performed by partial order theory which, however, did not provide a clear result. By subsequently applying the hierarchical cluster analysis (complete linkage) it was possible to reduce the data matrix to indicator and scenario representatives. Even though this step implies losses of information, it simplifies the application of partial order theory and the post processing by METEOR. METEOR is derived from partial order theory and allows the stepwise aggregation of indicators, which subsequently leads to a distinct and clear decision. In the final evaluation result the best scenario was the one which defines a minimum nutrient input and no phosphorus release from the sediment while the worst scenario is characterized by a maximum nutrient input and extensive phosphorus release from the sediment. The reasonable and comprehensive results show that the combination of partial order, cluster analysis and METEOR can handle big amounts of data in a very clear and transparent way, and therefore is ideal in the context of complex ecosystem models, like that we applied.

Student Solution Manual for Mathematical Methods for Physics and Engineering Third Edition

NASA Astrophysics Data System (ADS)

Riley, K. F.; Hobson, M. P.

2006-03-01

Preface; 1. Preliminary algebra; 2. Preliminary calculus; 3. Complex numbers and hyperbolic functions; 4. Series and limits; 5. Partial differentiation; 6. Multiple integrals; 7. Vector algebra; 8. Matrices and vector spaces; 9. Normal modes; 10. Vector calculus; 11. Line, surface and volume integrals; 12. Fourier series; 13. Integral transforms; 14. First-order ordinary differential equations; 15. Higher-order ordinary differential equations; 16. Series solutions of ordinary differential equations; 17. Eigenfunction methods for differential equations; 18. Special functions; 19. Quantum operators; 20. Partial differential equations: general and particular; 21. Partial differential equations: separation of variables; 22. Calculus of variations; 23. Integral equations; 24. Complex variables; 25. Application of complex variables; 26. Tensors; 27. Numerical methods; 28. Group theory; 29. Representation theory; 30. Probability; 31. Statistics.

Electronic structure and magnetic properties of Pr-Co intermetallics: ab initio FP-LAPW calculations and correlation with experiments

NASA Astrophysics Data System (ADS)

Bakkari, Karim; Fersi, Riadh; Kebir Hlil, El; Bessais, Lotfi; Thabet Mliki, Najeh

2018-03-01

First-principle calculations combining density functional theory and the full-potential linearized augmented plane wave (FP-LAPW) method are performed to investigate the electronic and magnetic structure of Pr2Co7 in its two polymorphic forms, (2:7 H) and (2:7 R), for the first time. This type of calculation was also performed for PrCo5 and PrCo2 intermetallics. We have computed the valence density of states separately for spin-up and spin-down states in order to investigate the electronic band structure. This is governed by the strong contribution of the partial DOS of 3d-Co bands compared to the partial DOS of the 4f-Pr bands. Such a high ferromagnetic state is discussed in terms of the strong spin polarization observed in the total DOS. The magnetic moments carried by the Co and Pr atoms located in several sites for all compounds are computed. These results mainly indicate that cobalt atoms make a dominant contribution to the magnetic moments. The notable difference in the atomic moments of Pr and Co atoms between different structural slabs is explained in terms of the magnetic characteristics of the PrCo2 and PrCo5 compounds and the local chemical environments of the Pr and Co atoms in different structural slabs of Pr2Co7. From spin-polarized calculations we have simulated the 3d and 4f band population to estimate the local magnetic moments. These results are in accordance with the magnetic moments calculated using the FP-LAPW method. In addition, the exchange interactions J ij are calculated and used as input for M(T) simulations. Involving the data obtained from the electronic structure calculations, the appropriate Padé Table is applied to simulate the magnetization M(T) and to estimate the mean-field Curie temperature. We report a fairly good agreement between the ab initio calculation of magnetization and Curie temperature with the experimental data.

Terahertz disorder-localized rotational modes and lattice vibrational modes in the orientationally-disordered and ordered phases of camphor.

PubMed

Nickel, Daniel V; Ruggiero, Michael T; Korter, Timothy M; Mittleman, Daniel M

2015-03-14

The temperature-dependent terahertz spectra of the partially-disordered and ordered phases of camphor (C10H16O) are measured using terahertz time-domain spectroscopy. In its partially-disordered phases, a low-intensity, extremely broad resonance is found and is characterized using both a phenomenological approach and an approach based on ab initio solid-state DFT simulations. These two descriptions are consistent and stem from the same molecular origin for the broad resonance: the disorder-localized rotational correlations of the camphor molecules. In its completely ordered phase(s), multiple lattice phonon modes are measured and are found to be consistent with those predicted using solid-state DFT simulations.

Numerical investigation of the aerodynamic and structural characteristics of a corrugated wing

NASA Astrophysics Data System (ADS)

Hord, Kyle

Previous experimental studies on static, bio-inspired corrugated wings have shown that they produce favorable aerodynamic properties such as delayed stall compared to streamlined wings and flat plates at high Reynolds numbers (Re ≥ 4x104). The majority of studies have been carried out with scaled models of dragonfly forewings from the Aeshna Cyanea in either wind tunnels or water channels. In this thesis, the aerodynamics of a corrugated airfoil was studied using computational fluid dynamics methods at a low Reynolds number of 1000. Structural analysis was also performed using the commercial software SolidWorks 2009. The flow field is described by solving the incompressible Navier-Stokes equations on an overlapping grid using the pressure-Poisson method. The equations are discretized in space with second-order accurate central differences. Time integration is achieved through the second-order Crank-Nicolson implicit method. The complex vortex structures that form in the corrugated airfoil valleys and around the corrugated airfoil are studied in detail. Comparisons are made with experimental measurements from corrugated wings and also with simulations of a flat plate. Contrary to the studies at high Reynolds numbers, our study shows that at low Reynolds numbers the wing corrugation does not provide any aerodynamic benefit compared to a smoothed flat plate. Instead, the corrugated profile generates more pressure drag which is only partially offset by the reduction of friction drag, leading to more total drag than the flat plate. Structural analysis shows that the wing corrugation can increase the resistance to bending moments on the wing structure. A smoothed structure has to be three times thicker to provide the same stiffness. It was concluded the corrugated wing has the structural benefit to provide the same resistance to bending moments with a much reduced weight.

Further insights on the French WISC-IV factor structure through Bayesian structural equation modeling.

PubMed

Golay, Philippe; Reverte, Isabelle; Rossier, Jérôme; Favez, Nicolas; Lecerf, Thierry

2013-06-01

The interpretation of the Wechsler Intelligence Scale for Children--Fourth Edition (WISC-IV) is based on a 4-factor model, which is only partially compatible with the mainstream Cattell-Horn-Carroll (CHC) model of intelligence measurement. The structure of cognitive batteries is frequently analyzed via exploratory factor analysis and/or confirmatory factor analysis. With classical confirmatory factor analysis, almost all cross-loadings between latent variables and measures are fixed to zero in order to allow the model to be identified. However, inappropriate zero cross-loadings can contribute to poor model fit, distorted factors, and biased factor correlations; most important, they do not necessarily faithfully reflect theory. To deal with these methodological and theoretical limitations, we used a new statistical approach, Bayesian structural equation modeling (BSEM), among a sample of 249 French-speaking Swiss children (8-12 years). With BSEM, zero-fixed cross-loadings between latent variables and measures are replaced by approximate zeros, based on informative, small-variance priors. Results indicated that a direct hierarchical CHC-based model with 5 factors plus a general intelligence factor better represented the structure of the WISC-IV than did the 4-factor structure and the higher order models. Because a direct hierarchical CHC model was more adequate, it was concluded that the general factor should be considered as a breadth rather than a superordinate factor. Because it was possible for us to estimate the influence of each of the latent variables on the 15 subtest scores, BSEM allowed improvement of the understanding of the structure of intelligence tests and the clinical interpretation of the subtest scores. PsycINFO Database Record (c) 2013 APA, all rights reserved.

Effect of visual experience on structural organization of the human brain: a voxel based morphometric study using DARTEL.

PubMed

Modi, Shilpi; Bhattacharya, Manisha; Singh, Namita; Tripathi, Rajendra Prasad; Khushu, Subash

2012-10-01

To investigate structural reorganization in the brain with differential visual experience using Voxel-Based Morphometry with Diffeomorphic Anatomic Registration Through Exponentiated Lie algebra algorithm (DARTEL) approach. High resolution structural MR images were taken in fifteen normal sighted healthy controls, thirteen totally blind subjects and six partial blind subjects. The analysis was carried out using SPM8 software on MATLAB 7.6.0 platform. VBM study revealed gray matter volume atrophy in the cerebellum and left inferior parietal cortex in total blind subjects and in left inferior parietal cortex, right caudate nucleus, and left primary visual cortex in partial blind subjects as compared to controls. White matter volume loss was found in calcarine gyrus in total blind subjects and Thlamus-somatosensory region in partially blind subjects as compared to controls. Besides, an increase in Gray Matter volume was also found in left middle occipital and middle frontal gyrus and right entorhinal cortex, and an increase in White Matter volume was found in superior frontal gyrus, left middle temporal gyrus and right Heschl's gyrus in totally blind subjects as compared to controls. Comparison between total and partial blind subjects revealed a greater Gray Matter volume in left cerebellum of partial blinds and left Brodmann area 18 of total blind subjects. Results suggest that, loss of vision at an early age can induce significant structural reorganization on account of the loss of visual input. These plastic changes are different in early onset of total blindness as compared to partial blindness. Copyright © 2011 Elsevier Ireland Ltd. All rights reserved.

Improved toughness of silicon carbide

NASA Technical Reports Server (NTRS)

Palm, J. A.

1976-01-01

Impact energy absorbing layers (EALs) comprised of partially densified silicon carbide were formed in situ on fully sinterable silicon carbide substrates. After final sintering, duplex silicon carbide structures resulted which were comprised of a fully sintered, high density silicon carbide substrate or core, overlayed with an EAL of partially sintered silicon carbide integrally bonded to its core member. Thermal cycling tests proved such structures to be moderately resistant to oxidation and highly resistant to thermal shock stresses. The strength of the developed structures in some cases exceeded but essentially it remained the same as the fully sintered silicon carbide without the EAL. Ballistic impact tests indicated that substantial improvements in the toughness of sintered silicon carbide were achieved by the use of the partially densified silicon carbide EALs.

Structure transition in lipids and nucleic acids of tumor cells under anticancer drugs applications

NASA Astrophysics Data System (ADS)

Dovbeshko, G. I.; Repnytska, O. P.; Tryndiak, V. P.; Todor, I. N.

2003-12-01

Interaction of DNA and phospholipids from Carcinoma Guerina resistant and sensitive cells of Wistar line rats with anti-cancer drugs - cis-platin and doxorubicin (DOX) have been studied in vivo and in vitro experiments. Surface enhanced infrared absorption (SEIRA) spectroscopy was applied for registration of conformational changes in DNA and lipids induced by anti-cancer drugs. It has been shown in vivo experiment that doxorubicin influences less structural disordering of the membrane than cis-platin. Cis-platin creates irreversible complex with memebrane phospholipids, strongly interacting with phosophates and carbohydrate chains. Doxorubicin influences the ordering of carbohydrate chains and does not strongly influence phosphate heads. This change seems to be partially reversible. In contrast, in vivo experiment the doxorubicin strongly influences the DNA structure, leading to DNA stabilization and formation of new H-bonds in DNA-doxorubicin complex. We have not registered the interaction of DNA with cis-platin in vivo experiment. Experiment in vitro for cis-platin incubation with phospholipids from cancer cells during 0.5 hour at 37°C has not shown those drastic structural peculiarities that it was observed in vivo experiments.

Design of co-existence parallel periodic surface structure induced by picosecond laser pulses on the Al/Ti multilayers

NASA Astrophysics Data System (ADS)

Petrović, Suzana; Peruško, D.; Kovač, J.; Panjan, P.; Mitrić, M.; Pjević, D.; Kovačević, A.; Jelenković, B.

2017-09-01

Formation of periodic nanostructures on the Ti/5x(Al/Ti)/Si multilayers induced by picosecond laser pulses is studied in order to better understand the formation of a laser-induced periodic surface structure (LIPSS). At fluence slightly below the ablation threshold, the formation of low spatial frequency-LIPSS (LSFL) oriented perpendicular to the direction of the laser polarization is observed on the irradiated area. Prolonged irradiation while scanning results in the formation of a high spatial frequency-LIPSS (HSFL), on top of the LSFLs, creating a co-existence parallel periodic structure. HSFL was oriented parallel to the incident laser polarization. Intermixing between the Al and Ti layers with the formation of Al-Ti intermetallic compounds was achieved during the irradiation. The intermetallic region was formed mostly within the heat affected zone of the sample. Surface segregation of aluminium with partial ablation of the top layer of titanium was followed by the formation of an ultra-thin Al2O3 film on the surface of the multi-layered structure.

Average structure and local configuration of excess oxygen in UO(2+x).

PubMed

Wang, Jianwei; Ewing, Rodney C; Becker, Udo

2014-03-19

Determination of the local configuration of interacting defects in a crystalline, periodic solid is problematic because defects typically do not have a long-range periodicity. Uranium dioxide, the primary fuel for fission reactors, exists in hyperstoichiometric form, UO(2+x). Those excess oxygen atoms occur as interstitial defects, and these defects are not random but rather partially ordered. The widely-accepted model to date, the Willis cluster based on neutron diffraction, cannot be reconciled with the first-principles molecular dynamics simulations present here. We demonstrate that the Willis cluster is a fair representation of the numerical ratio of different interstitial O atoms; however, the model does not represent the actual local configuration. The simulations show that the average structure of UO(2+x) involves a combination of defect structures including split di-interstitial, di-interstitial, mono-interstitial, and the Willis cluster, and the latter is a transition state that provides for the fast diffusion of the defect cluster. The results provide new insights in differentiating the average structure from the local configuration of defects in a solid and the transport properties of UO(2+x).

Synchronization invariance under network structural transformations

NASA Astrophysics Data System (ADS)

Arola-Fernández, Lluís; Díaz-Guilera, Albert; Arenas, Alex

2018-06-01

Synchronization processes are ubiquitous despite the many connectivity patterns that complex systems can show. Usually, the emergence of synchrony is a macroscopic observable; however, the microscopic details of the system, as, e.g., the underlying network of interactions, is many times partially or totally unknown. We already know that different interaction structures can give rise to a common functionality, understood as a common macroscopic observable. Building upon this fact, here we propose network transformations that keep the collective behavior of a large system of Kuramoto oscillators invariant. We derive a method based on information theory principles, that allows us to adjust the weights of the structural interactions to map random homogeneous in-degree networks into random heterogeneous networks and vice versa, keeping synchronization values invariant. The results of the proposed transformations reveal an interesting principle; heterogeneous networks can be mapped to homogeneous ones with local information, but the reverse process needs to exploit higher-order information. The formalism provides analytical insight to tackle real complex scenarios when dealing with uncertainty in the measurements of the underlying connectivity structure.

Prolongation structures of nonlinear evolution equations

NASA Technical Reports Server (NTRS)

Wahlquist, H. D.; Estabrook, F. B.

1975-01-01

A technique is developed for systematically deriving a 'prolongation structure' - a set of interrelated potentials and pseudopotentials - for nonlinear partial differential equations in two independent variables. When this is applied to the Korteweg-de Vries equation, a new infinite set of conserved quantities is obtained. Known solution techniques are shown to result from the discovery of such a structure: related partial differential equations for the potential functions, linear 'inverse scattering' equations for auxiliary functions, Backlund transformations. Generalizations of these techniques will result from the use of irreducible matrix representations of the prolongation structure.

Dislocation core structures of tungsten with dilute solute hydrogen

NASA Astrophysics Data System (ADS)

Wang, Yinan; Li, Qiulin; Li, Chengliang; Shu, Guogang; Xu, Ben; Liu, Wei

2017-12-01

In this paper, a combination of quantum mechanical and interatomic potential-based atomistic calculations are used to predict the core structures of screw and edge dislocations in tungsten in the presence of a particular concentration of hydrogen atoms. These configurations of the core structures are the results of two competing energies: the interaction between the partial dislocations and the corresponding generalized stacking fault energy in between the two partial dislocations, which are presented in this work. With this, we can precisely predict the configurations of the hydrogen-doped dislocation core structures.

Thermal control structure and garment

DOEpatents

Klett, James W [Knoxville, TN; Cameron, Christopher Stan [Sanford, NC

2012-03-13

A flexible thermally conductive structure. The structure generally includes a plurality of thermally conductive yarns, at least some of which are at least partially disposed adjacent to an elastomeric material. Typically, at least a portion of the plurality of thermally conductive yarns is configured as a sheet. The yarns may be constructed from graphite, metal, or similar materials. The elastomeric material may be formed from urethane or silicone foam that is at least partially collapsed, or from a similar material. A thermal management garment is provided, the garment incorporating a flexible thermally conductive structure.

12 CFR 509.30 - Partial summary disposition.

Code of Federal Regulations, 2010 CFR

2010-01-01

... PROCEDURE IN ADJUDICATORY PROCEEDINGS Uniform Rules of Practice and Procedure § 509.30 Partial summary disposition. If the administrative law judge determines that a party is entitled to summary disposition as to... on the remaining issues must be ordered. Those claims for which the administrative law judge has...

Midwest Generation, Waukegan Generating Station; Order Partially Denying And Partially Granting Petition For Objection To Permit

EPA Pesticide Factsheets

This document may be of assistance in applying the Title V air operating permit regulations. This document is part of the Title V Petition Database available at www2.epa.gov/title-v-operating-permits/title-v-petition-database.