The intensive terahertz electroluminescence induced by Bloch oscillations in SiC natural superlattices

PubMed Central

2012-01-01

We report on efficient terahertz (THz) emission from high-electric-field-biased SiC structures with a natural superlattice at liquid helium temperatures. The emission spectrum demonstrates a single line, the maximum of which shifts linearly with increases in bias field. We attribute this emission to steady-state Bloch oscillations of electrons in the SiC natural superlattice. The properties of the THz emission agree fairly with the parameters of the Bloch oscillator regime, which have been proven by high-field electron transport studies of SiC structures with natural superlattices. PMID:23043773

Parasitic Parameters Extraction for InP DHBT Based on EM Method and Validation up to H-Band

NASA Astrophysics Data System (ADS)

Li, Oupeng; Zhang, Yong; Wang, Lei; Xu, Ruimin; Cheng, Wei; Wang, Yuan; Lu, Haiyan

2017-05-01

This paper presents a small-signal model for InGaAs/InP double heterojunction bipolar transistor (DHBT). Parasitic parameters of access via and electrode finger are extracted by 3-D electromagnetic (EM) simulation. By analyzing the equivalent circuit of seven special structures and using the EM simulation results, the parasitic parameters are extracted systematically. Compared with multi-port s-parameter EM model, the equivalent circuit model has clear physical intension and avoids the complex internal ports setting. The model is validated on a 0.5 × 7 μm2 InP DHBT up to 325 GHz. The model provides a good fitting result between measured and simulated multi-bias s-parameters in full band. At last, an H-band amplifier is designed and fabricated for further verification. The measured amplifier performance is highly agreed with the model prediction, which indicates the model has good accuracy in submillimeterwave band.

Turbulent circulation above the surface heat source in a stably stratified environment

NASA Astrophysics Data System (ADS)

Kurbatskii, A. F.; Kurbatskaya, L. I.

2016-09-01

The results of the numerical modeling of turbulent structure of the penetrating convection above the urban heat island with a small aspect ratio in a stably stratified medium at rest are presented. The gradient diffusion representations for turbulent momentum and heat fluxes are used, which depend on three parameters — the turbulence kinetic energy, the velocity of its spectral expenditure, and the dispersion of temperature fluctuations. These parameters are found from the closed differential equations of balance in the RANS approach of turbulence description. The distributions of averaged velocity and temperature fields as well as turbulent characteristics agree well with measurement data.

Dynamic Testing of a Pre-stretched Flexible Tube for Identifying the Factors Affecting Modal Parameter Estimation

NASA Astrophysics Data System (ADS)

Unnikrishnan, Madhusudanan; Rajan, Akash; Basanthvihar Raghunathan, Binulal; Kochupillai, Jayaraj

2017-08-01

Experimental modal analysis is the primary tool for obtaining the fundamental dynamic characteristics like natural frequency, mode shape and modal damping ratio that determine the behaviour of any structure under dynamic loading conditions. This paper discusses about a carefully designed experimental method for calculating the dynamic characteristics of a pre-stretched horizontal flexible tube made of polyurethane material. The factors that affect the modal parameter estimation like the application time of shaker excitation, pause time between successive excitation cycles, averaging and windowing of measured signal, as well as the precautions to be taken during the experiment are explained in detail. The modal parameter estimation is done using MEscopeVESTM software. A finite element based pre-stressed modal analysis of the flexible tube is also done using ANSYS ver.14.0 software. The experimental and analytical results agreed well. The proposed experimental methodology may be extended for carrying out the modal analysis of many flexible structures like inflatables, tires and membranes.

Application of viscous and Iwan modal damping models to experimental measurements from bolted structures

DOE PAGES

Deaner, Brandon J.; Allen, Matthew S.; Starr, Michael James; ...

2015-01-20

Measurements are presented from a two-beam structure with several bolted interfaces in order to characterize the nonlinear damping introduced by the joints. The measurements (all at force levels below macroslip) reveal that each underlying mode of the structure is well approximated by a single degree-of-freedom (SDOF) system with a nonlinear mechanical joint. At low enough force levels, the measurements show dissipation that scales as the second power of the applied force, agreeing with theory for a linear viscously damped system. This is attributed to linear viscous behavior of the material and/or damping provided by the support structure. At larger forcemore » levels, the damping is observed to behave nonlinearly, suggesting that damping from the mechanical joints is dominant. A model is presented that captures these effects, consisting of a spring and viscous damping element in parallel with a four-parameter Iwan model. As a result, the parameters of this model are identified for each mode of the structure and comparisons suggest that the model captures the stiffness and damping accurately over a range of forcing levels.« less

Alloying effects on structural and thermal behavior of Ti{sub 1-x}Zr{sub x}C: A first principles study

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

Chauhan, Mamta, E-mail: mamta-physics@yahoo.co.in; Gupta, Dinesh C., E-mail: sosfizix@gmail.com

2016-05-06

The formation energy, equilibrium lattice parameter, bulk modulus, Debye temperature and heat capacity at constant volume have been calculated for TiC, ZrC, and their intermediate alloys (Ti{sub 1-x}Zr{sub x}C, x = 0,0.25.0.5,0.75,1) using first principles approach. The calculated values of lattice parameter and bulk modulus agree well with the available experimental and earlier theoretical reports. The variation of lattice parameter and bulk modulus with the change in concentration of Zr atom in Ti{sub 1-x}Zr{sub x}C has also been reported. The heat capacities of TiC, ZrC, and their intermediate alloys have been calculated by considering both vibrational and electronic contributions.

A contact angle hysteresis model based on the fractal structure of contact line.

PubMed

Wu, Shuai; Ma, Ming

2017-11-01

Contact angle is one of the most popular concept used in fields such as wetting, transport and microfludics. In practice, different contact angles such as equilibrium, receding and advancing contact angles are observed due to hysteresis. The connection among these contact angles is important in revealing the chemical and physical properties of surfaces related to wetting. Inspired by the fractal structure of contact line, we propose a single parameter model depicting the connection of the three angles. This parameter is decided by the fractal structure of the contact line. The results of this model agree with experimental observations. In certain cases, it can be reduced to other existing models. It also provides a new point of view in understanding the physical nature of the contact angle hysteresis. Interestingly, some counter-intuitive phenomena, such as the binary receding angles, are indicated in this model, which are waited to be validated by experiments. Copyright © 2017 Elsevier Inc. All rights reserved.

Modelling biological invasions: species traits, species interactions, and habitat heterogeneity.

PubMed

Cannas, Sergio A; Marco, Diana E; Páez, Sergio A

2003-05-01

In this paper we explore the integration of different factors to understand, predict and control ecological invasions, through a general cellular automaton model especially developed. The model includes life history traits of several species in a modular structure interacting multiple cellular automata. We performed simulations using field values corresponding to the exotic Gleditsia triacanthos and native co-dominant trees in a montane area. Presence of G. triacanthos juvenile bank was a determinant condition for invasion success. Main parameters influencing invasion velocity were mean seed dispersal distance and minimum reproductive age. Seed production had a small influence on the invasion velocity. Velocities predicted by the model agreed well with estimations from field data. Values of population density predicted matched field values closely. The modular structure of the model, the explicit interaction between the invader and the native species, and the simplicity of parameters and transition rules are novel features of the model.

Control of the conformations of ion Coulomb crystals in a Penning trap

PubMed Central

Mavadia, Sandeep; Goodwin, Joseph F.; Stutter, Graham; Bharadia, Shailen; Crick, Daniel R.; Segal, Daniel M.; Thompson, Richard C.

2013-01-01

Laser-cooled atomic ions form ordered structures in radiofrequency ion traps and in Penning traps. Here we demonstrate in a Penning trap the creation and manipulation of a wide variety of ion Coulomb crystals formed from small numbers of ions. The configuration can be changed from a linear string, through intermediate geometries, to a planar structure. The transition from a linear string to a zigzag geometry is observed for the first time in a Penning trap. The conformations of the crystals are set by the applied trap potential and the laser parameters, and agree with simulations. These simulations indicate that the rotation frequency of a small crystal is mainly determined by the laser parameters, independent of the number of ions and the axial confinement strength. This system has potential applications for quantum simulation, quantum information processing and tests of fundamental physics models from quantum field theory to cosmology. PMID:24096901

The structural, electronic and optical properties of CuGa (SexS1-x)2 compounds from first-principle calculations

NASA Astrophysics Data System (ADS)

Shen, Ke-Sheng; Jiao, Zhao-Yong; Zhang, Xian-Zhou; Huang, Xiao-Fen

2013-11-01

The structural, electronic and optical properties of the CuGa (Se x S1- x )2 alloy system have been performed systematic within generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) implemented in the Cambridge serial total energy package (CASTEP) code. We calculate the lattice parameters and axial ratio, which agree with the experimental values quite well. The anion position parameters u are also predicted using the model of Abrahams and Bernstein and the results seem to be trustworthy as compared to the experimental and theoretical values. The total and part density of states are discussed which follow the common rule of the conventional semiconductors. The static dielectric tenser and refractive index are summarized compared with available experimental and theoretical values. Also the spectra of the dielectric functions, refractive index, reflectance, absorption coefficient and real parts of photoconductivity are discussed in details.

Measurements of the Temperature Structure-Function Parameters with a Small Unmanned Aerial System Compared with a Sodar

NASA Astrophysics Data System (ADS)

Bonin, Timothy A.; Goines, David C.; Scott, Aaron K.; Wainwright, Charlotte E.; Gibbs, Jeremy A.; Chilson, Phillip B.

2015-06-01

The structure function is often used to quantify the intensity of spatial inhomogeneities within turbulent flows. Here, the Small Multifunction Research and Teaching Sonde (SMARTSonde), an unmanned aerial system, is used to measure horizontal variations in temperature and to calculate the structure function of temperature at various heights for a range of separation distances. A method for correcting for the advection of turbulence in the calculation of the structure function is discussed. This advection correction improves the data quality, particularly when wind speeds are high. The temperature structure-function parameter can be calculated from the structure function of temperature. Two case studies from which the SMARTSonde was able to take measurements used to derive at several heights during multiple consecutive flights are discussed and compared with sodar measurements, from which is directly related to return power. Profiles of from both the sodar and SMARTSonde from an afternoon case exhibited generally good agreement. However, the profiles agreed poorly for a morning case. The discrepancies are partially attributed to different averaging times for the two instruments in a rapidly evolving environment, and the measurement errors associated with the SMARTSonde sampling within the stable boundary layer.

Experimental and Theoretical Research on the Compression Performance of CFRP Sheet Confined GFRP Short Pipe

PubMed Central

Zhao, Qilin; Chen, Li; Shao, Guojian

2014-01-01

The axial compressive strength of unidirectional FRP made by pultrusion is generally quite lower than its axial tensile strength. This fact decreases the advantages of FRP as main load bearing member in engineering structure. A theoretical iterative calculation approach was suggested to predict the ultimate axial compressive stress of the combined structure and analyze the influences of geometrical parameters on the ultimate axial compressive stress of the combined structure. In this paper, the experimental and theoretical research on the CFRP sheet confined GFRP short pole was extended to the CFRP sheet confined GFRP short pipe, namely, a hollow section pole. Experiment shows that the bearing capacity of the GFRP short pipe can also be heightened obviously by confining CFRP sheet. The theoretical iterative calculation approach in the previous paper is amended to predict the ultimate axial compressive stress of the CFRP sheet confined GFRP short pipe, of which the results agree with the experiment. Lastly the influences of geometrical parameters on the new combined structure are analyzed. PMID:24672288

Insight into the optoelectronic and thermoelectric properties of Ca-based Zintl phase CaCd2X2 (X = P, As) from first principles calculation

NASA Astrophysics Data System (ADS)

Belfarh, T.; Batouche, M.; Seddik, T.; Uğur, G.; Omran, S. Bin; Bouhemadou, A.; Sandeep; Wang, Xiaotian; Sun, Xiao-Wei; Khenata, R.

2018-06-01

We have studied the structural, optical, electronic and thermoelectric properties of the CaCd2X2 (X = P, As) compounds by using the full-potential augmented plane wave plus local orbitals method (FP-APW + lo). The exchange-correlation potential was treated using both the gradient generalized approximation (WC-GGA) and local density approximation (LDA). The estimated structural parameters, including the lattice parameters and internal coordinates agree well with the available experimental data. Our computed band structure shows that both studied compounds are semiconductors, with direct band gaps (Γ-Γ) of approximately 1.78 eV and 1.2 eV for CaCd2P2 and CaCd2As2, respectively, using GGA-TB-mBJ approach. The calculated optical spectra reveal a strong response of these materials in the energy range between the visible light and extreme UV regions, making them a good candidate for optoelectronic devices. Thermoelectric parameters, such as thermal conductivity, electrical conductivity, Seebeck coefficient, power factor and figure of merit were calculated. We note that both the CaCd2P2 and CaCd2As2 compounds show promising thermoelectric properties.

Buckling analysis of planar compression micro-springs

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

Zhang, Jing; Sui, Li; Shi, Gengchen

2015-04-15

Large compression deformation causes micro-springs buckling and loss of load capacity. We analyzed the impact of structural parameters and boundary conditions for planar micro-springs, and obtained the change rules for the two factors that affect buckling. A formula for critical buckling deformation of micro-springs under compressive load was derived based on elastic thin plate theory. Results from this formula were compared with finite element analysis results but these did not always correlate. Therefore, finite element analysis is necessary for micro-spring buckling analysis. We studied the variation of micro-spring critical buckling deformation caused by four structural parameters using ANSYS software undermore » two constraint conditions. The simulation results show that when an x-direction constraint is added, the critical buckling deformation increases by 32.3-297.9%. The critical buckling deformation decreases with increase in micro-spring arc radius or section width and increases with increase in micro-spring thickness or straight beam width. We conducted experiments to confirm the simulation results, and the experimental and simulation trends were found to agree. Buckling analysis of the micro-spring establishes a theoretical foundation for optimizing micro-spring structural parameters and constraint conditions to maximize the critical buckling load.« less

Optical-fiber strain sensors with asymmetric etched structures.

PubMed

Vaziri, M; Chen, C L

1993-11-01

Optical-fiber strain gauges with asymmetric etched structures have been analyzed, fabricated, and tested. These sensors are very sensitive with a gauge factor as high as 170 and a flat frequency response to at least 2.7 kHz. The gauge factor depends on the asymmetry of the etched structures and the number of etched sections. To understand the physical principles involved, researchers have used structural analysis programs based on a finite-element method to analyze fibers with asymmetric etched structures under tensile stress. The results show that lateral bends are induced on the etched fibers when they are stretched axially. To relate the lateral bending to the optical attenuation, we have also employed a ray-tracing technique to investigate the dependence of the attenuation on the structural deformation. Based on the structural analysis and the ray-tracing study parameters affecting the sensitivity have been studied. These results agree with the results of experimental investigations.

Electrochemical fabrication and optical properties of porous tin oxide films with structural colors

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

Cheng, Hua; Shu, Shiwei; Lee, Chris

2014-10-21

Photonic crystals with porous features not only provide the capability to control light but also enable structural colors that are environmentally sensitive. Here, we report a novel kind of tin oxide-based photonic crystal featuring periodically arranged air pores fabricated by the periodic anodization of tin foil. The existence of a photonic band gap in the fabricated structure is verified by its vivid color, and its reflective spectra which are responsive to environmental stimuli. Furthermore, the sample colors (i.e., the photonic band gap positions) can be easily adjusted by manipulating the anodization parameters. The theoretical modeling results of these tin oxidemore » photonic crystals agree well with the reported experimental ones.« less

Towards Structural Analysis of Audio Recordings in the Presence of Musical Variations

NASA Astrophysics Data System (ADS)

Müller, Meinard; Kurth, Frank

2006-12-01

One major goal of structural analysis of an audio recording is to automatically extract the repetitive structure or, more generally, the musical form of the underlying piece of music. Recent approaches to this problem work well for music, where the repetitions largely agree with respect to instrumentation and tempo, as is typically the case for popular music. For other classes of music such as Western classical music, however, musically similar audio segments may exhibit significant variations in parameters such as dynamics, timbre, execution of note groups, modulation, articulation, and tempo progression. In this paper, we propose a robust and efficient algorithm for audio structure analysis, which allows to identify musically similar segments even in the presence of large variations in these parameters. To account for such variations, our main idea is to incorporate invariance at various levels simultaneously: we design a new type of statistical features to absorb microvariations, introduce an enhanced local distance measure to account for local variations, and describe a new strategy for structure extraction that can cope with the global variations. Our experimental results with classical and popular music show that our algorithm performs successfully even in the presence of significant musical variations.

Theoretical research on the spin-Hamiltonian parameters of the rhombic W5+ centers in CaWO4:Y3+ crystal

NASA Astrophysics Data System (ADS)

Mei, Yang; Wei, Cheng-Fu; Zheng, Wen-Chen

2016-02-01

Detailed theoretical calculations for the spin-Hamiltonian parameters (g factors gi and hyperfine structure constants Ai, where i=x, y, z) of the rhombic W5+ center in CaWO4:Y3+ crystal are performed by using the high-order perturbation formulas for d1 ions in rhombic tetrahedral clusters with the ground state |dz2>. These formulas consist of the contributions from two mechanisms, the crystal-field (CF) mechanism connected with CF excited states in the vastly-used CF theory and the frequently-neglected charge-transfer (CT) mechanism related to CT excited states. The calculated results agree well with the experimental values. The calculations indicate that for W5+ ion (or other high valence state dn ions) in crystals, the model calculations of spin-Hamiltonian parameters should take both the CF and CT mechanisms into account. The signs of hyperfine structure constants Ai are suggested and the forming (or defect model) of rhombic W5+ center in CaWO4:Y3+ crystal is confirmed from the calculations.

Feathering instability of spiral arms. II. Parameter study

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

Lee, Wing-Kit, E-mail: wklee@asiaa.sinica.edu.tw; Institute of Astronomy and Astrophysics, Academia Sinica, Taipei 115, Taiwan

2014-09-10

We report the results of a parameter study of the feathering stability in the galactic spiral arms. A two-dimensional, razor-thin magnetized self-gravitating gas disk with an imposed two-armed stellar spiral structure is considered. Using the formulation developed previously by Lee and Shu, a linear stability analysis of the spiral shock is performed in a localized Cartesian geometry. Results of the parameter study of the base state with a spiral shock are also presented. The single-mode feathering instability that leads to growing perturbations may explain the feathering phenomenon found in nearby spiral galaxies. The self-gravity of the gas, characterized by itsmore » average surface density, is an important parameter that (1) shifts the spiral shock farther downstream and (2) increases the growth rate and decreases the characteristic spacing of the feathering structure due to the instability. On the other hand, while the magnetic field suppresses the velocity fluctuation associated with the feathers, it does not strongly affect their growth rate. Using a set of typical parameters of the grand-design spiral galaxy M51 at 2 kpc from the center, the spacing of the feathers with the maximum growth rate is found to be 530 pc, which agrees with the previous observational studies.« less

Hartree-Fock and density functional theory study of alpha-cyclodextrin conformers.

PubMed

Jiménez, Verónica; Alderete, Joel B

2008-01-31

Herein, we report the geometry optimization of four conformers of alpha-cyclodextrin (alpha-CD) by means of PM3, HF/STO-3G, HF/3-21G, HF/6-31G(d), B3LYP/6-31G(d), and X3LYP/6-31G(d) calculations. The analysis of several geometrical parameters indicates that all conformers possess bond lengths, angles, and dihedrals that agree fairly well with the crystalline structure of alpha-CD. However, only three of them (1-3) resemble the polar character of CDs and show intramolecular hydrogen-bonding patterns that agree with experimental NMR data. Among them, conformer 3 appears to be the most stable species both in the gas phase and in solution; therefore, it is expected to be the most suitable representative structure for alpha-CD conformation. The purpose of selecting such a species is to identify an appropriate structure to be employed as a starting point for reliable computational studies on complexation phenomena. Our results indicate that the choice of a particular alpha-CD conformer should affect the results of ab initio computational studies on the inclusion complexation with this cyclodextrin since both the direction and the magnitude of the dipole moment depend strongly on the conformation of alpha-CD.

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys: density functional calculations

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Jia, Guangrui; Zhang, Xianzhou; Jiao, Zhaoyong

2016-10-01

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys are systematically analysed using first-principles calculations. The lattice parameters agree well with the theoretical and experimental values which are searched as complete as possible indicating our calculations are reliable. The elastic properties are investigated first and are compared with the similar compounds CZTS and CZTSe due to the unavailable experimental data currently. The variation of the optical properties caused by the increase of Se/S ratio is discussed. The static optical constants are calculated and the corrected values are also predicted according to the available experimental data.

The structure and appearance of winds from supercritical accretion disks. II - Dynamical theory of supercritical winds

NASA Technical Reports Server (NTRS)

Meier, D. L.

1982-01-01

A general analytic theory is presented of winds driven by super-Eddington luminosities. The relevant parameters are the mass of the central object, the radius at which the luminosity and matter are injected, the ratio of the free-fall time to the heating time at this radius, and the total luminosity injected at the radius. Several different regimes of dynamical wind structure are identified, and the analytic expressions are shown to agree with the numerical results in Meier (1979) in the appropriate case. It is noted that, in its general form, the theory is the optically thick (to electron scattering) counterpart to optically thin radiation pressure-driven stellar winds.

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.

A Study of the Dependence of Microsegregation on Critical Solidification Parameters in Rapidly-Quenched Structures.

DTIC Science & Technology

1980-12-01

a formulation given in many sources (Refs. 1-3). The laser is assumed to penetrate completely through the material (making a " keyhole ") and the heat...absorbed laser power as determined from calor- imetric measurements. The analytical predictions were brought to close agree- ment with the experimental...kW power setting would be about 45 kW/cm 2. This value is close to the 50 kW/cm2 line predicted by the model. As in Fig. 13, the laser dwell time is

First principles predictions of electronic and elastic properties of BaPb2As2 in the ThCr2Si2-type structure

NASA Astrophysics Data System (ADS)

Bourourou, Y.; Amari, S.; Yahiaoui, I. E.; Bouhafs, B.

2018-01-01

A first-principles approach is used to predicts the electronic and elastic properties of BaPb2As2 superconductor compound, using full-potential linearized augmented plane wave plus local orbitals (FP-L/APW+lo) scheme within the local density approximation LDA. The calculated equilibrium structural parameter a agree well with the experiment while the c/a ratio is far away from the experimental result. The band structure, density of states, together with the charge density and chemical bonding are discussed. The calculated elastic constants for our compound indicate that it is mechanically stable at ambient pressure. Polycrystalline elastic moduli (Young's, Bulk, shear Modulus and the Poisson's ratio) were calculated according to the Voigte-Reusse-Hill (VRH) average.

Modelling the effect of structural QSAR parameters on skin penetration using genetic programming

NASA Astrophysics Data System (ADS)

Chung, K. K.; Do, D. Q.

2010-09-01

In order to model relationships between chemical structures and biological effects in quantitative structure-activity relationship (QSAR) data, an alternative technique of artificial intelligence computing—genetic programming (GP)—was investigated and compared to the traditional method—statistical. GP, with the primary advantage of generating mathematical equations, was employed to model QSAR data and to define the most important molecular descriptions in QSAR data. The models predicted by GP agreed with the statistical results, and the most predictive models of GP were significantly improved when compared to the statistical models using ANOVA. Recently, artificial intelligence techniques have been applied widely to analyse QSAR data. With the capability of generating mathematical equations, GP can be considered as an effective and efficient method for modelling QSAR data.

Theoretical investigations of the optical spectra and g-shift in CsVX 3 ( X=Cl, Br, I)

NASA Astrophysics Data System (ADS)

Lei, Y.; He, W. S.; Zu, X. T.; Zhao, M. G.

2007-04-01

The paper presents a molecular orbital calculation of the optical spectra and g shift in CsVX 3 ( X=Cl, Br, I), in which the contribution due to the electrostatic parameter A0, the Trees correction, the spin-orbit coupling of the central transition metal ion and the ligand are included. In the present calculations, instead of the 10 parameters in the previous works, there are three fitting parameters because the appropriate double- ζ function of V is used. The calculated optical spectra and g shift agree well with the available experimental data. This indicates again that the double- ζ wave functions are the appropriate approximation in the calculation of the electronic structure properties. The results show that the contribution due to the 3s of the ligand and the conjunct action between the center metal ion and the ligand cannot been neglected.

Structure and optical properties of evaporated films of the Cr- and V-group metals

NASA Technical Reports Server (NTRS)

Nestell, J. E., Jr.; Christy, R. W.; Cohen, M. H.; Ruben, G. C.

1980-01-01

Thin films of Cr, Mo, and W rapidly evaporated in high vacuum (5 x 10 to the -7th torr) onto room-temperature substrates show anomalously low reflectance (compared to bulk samples). From electron and X-ray diffraction and electron microscopy, the normal bcc crystal structure is found, but with very fine grains. Columnar grains about 100 A in diameter were separated by a less dense grain-boundary network about 10-A wide. The measured optical conductivity agrees with an inhomogeneous-medium model that assumes the normal crystalline conductivity for the grain interiors, with model parameters that correlate to the observed columnar grain size. In contrast, V and Nb films rapidly evaporated onto room-temperature substrates have the reflectance of bulk crystalline material. On liquid-nitrogen temperature substrates, however, V and Nb have normal bcc crystal structure but with small flat-plate grains, and the same model, with appropriate parameters, accounts for the optical conductivity. The difference between these two groups apparently depends on residual gases segregated at the grain boundaries in the Cr-group films.

Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity

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

Gao, Michael C.; Gao, Pan; Hawk, Jeffrey A.

This study provides a short review on computational modeling on the formation, thermodynamics, and elasticity of single-phase high-entropy alloys (HEAs). Hundreds of predicted single-phase HEAs were re-examined using various empirical thermo-physical parameters. Potential BCC HEAs (CrMoNbTaTiVW, CrMoNbReTaTiVW, and CrFeMoNbReRuTaVW) were suggested based on CALPHAD modeling. The calculated vibrational entropies of mixing are positive for FCC CoCrFeNi, negative for BCC MoNbTaW, and near-zero for HCP CoOsReRu. The total entropies of mixing were observed to trend in descending order: CoCrFeNi > CoOsReRu > MoNbTaW. Calculated lattice parameters agree extremely well with averaged values estimated from the rule of mixtures (ROM) if themore » same crystal structure is used for the elements and the alloy. The deviation in the calculated elastic properties from ROM for select alloys is small but is susceptible to the choice used for the structures of pure components.« less

Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity

DOE PAGES

Gao, Michael C.; Gao, Pan; Hawk, Jeffrey A.; ...

2017-10-12

This study provides a short review on computational modeling on the formation, thermodynamics, and elasticity of single-phase high-entropy alloys (HEAs). Hundreds of predicted single-phase HEAs were re-examined using various empirical thermo-physical parameters. Potential BCC HEAs (CrMoNbTaTiVW, CrMoNbReTaTiVW, and CrFeMoNbReRuTaVW) were suggested based on CALPHAD modeling. The calculated vibrational entropies of mixing are positive for FCC CoCrFeNi, negative for BCC MoNbTaW, and near-zero for HCP CoOsReRu. The total entropies of mixing were observed to trend in descending order: CoCrFeNi > CoOsReRu > MoNbTaW. Calculated lattice parameters agree extremely well with averaged values estimated from the rule of mixtures (ROM) if themore » same crystal structure is used for the elements and the alloy. The deviation in the calculated elastic properties from ROM for select alloys is small but is susceptible to the choice used for the structures of pure components.« less

Transferable tight binding model for strained group IV and III-V heterostructures

NASA Astrophysics Data System (ADS)

Tan, Yaohua; Povolotskyi, Micheal; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

Modern semiconductor devices have reached critical device dimensions in the range of several nanometers. For reliable prediction of device performance, it is critical to have a numerical efficient model that are transferable to material interfaces. In this work, we present an empirical tight binding (ETB) model with transferable parameters for strained IV and III-V group semiconductors. The ETB model is numerically highly efficient as it make use of an orthogonal sp3d5s* basis set with nearest neighbor inter-atomic interactions. The ETB parameters are generated from HSE06 hybrid functional calculations. Band structures of strained group IV and III-V materials by ETB model are in good agreement with corresponding HSE06 calculations. Furthermore, the ETB model is applied to strained superlattices which consist of group IV and III-V elements. The ETB model turns out to be transferable to nano-scale hetero-structure. The ETB band structures agree with the corresponding HSE06 results in the whole Brillouin zone. The ETB band gaps of superlattices with common cations or common anions have discrepancies within 0.05eV.

Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations.

PubMed

Bandura, A V; Sofo, J O; Kubicki, J D

2006-04-27

Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO2 (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H2O present. A classical interatomic force field has been developed to describe bulk SnO2 and SnO2-H2O surface interactions. Periodic density functional theory calculations using the program VASP (Kresse et al., 1996) and molecular cluster calculations using Gaussian 03 (Frisch et al., 2003) were used to derive the parametrization of the force field. The program GULP (Gale, 1997) was used to optimize parameters to reproduce experimental and ab initio results. The experimental crystal structure and elastic constants of SnO2 are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H2O molecules agree well between the ab initio and force field predictions. H2O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.

A model for hormonal control of the menstrual cycle: structural consistency but sensitivity with regard to data.

PubMed

Selgrade, J F; Harris, L A; Pasteur, R D

2009-10-21

This study presents a 13-dimensional system of delayed differential equations which predicts serum concentrations of five hormones important for regulation of the menstrual cycle. Parameters for the system are fit to two different data sets for normally cycling women. For these best fit parameter sets, model simulations agree well with the two different data sets but one model also has an abnormal stable periodic solution, which may represent polycystic ovarian syndrome. This abnormal cycle occurs for the model in which the normal cycle has estradiol levels at the high end of the normal range. Differences in model behavior are explained by studying hysteresis curves in bifurcation diagrams with respect to sensitive model parameters. For instance, one sensitive parameter is indicative of the estradiol concentration that promotes pituitary synthesis of a large amount of luteinizing hormone, which is required for ovulation. Also, it is observed that models with greater early follicular growth rates may have a greater risk of cycling abnormally.

Higher-order mode-based cavity misalignment measurements at the free-electron laser FLASH

NASA Astrophysics Data System (ADS)

Hellert, Thorsten; Baboi, Nicoleta; Shi, Liangliang

2017-12-01

At the Free-Electron Laser in Hamburg (FLASH) and the European X-Ray Free-Electron Laser, superconducting TeV-energy superconducting linear accelerator (TESLA)-type cavities are used for the acceleration of electron bunches, generating intense free-electron laser (FEL) beams. A long rf pulse structure allows one to accelerate long bunch trains, which considerably increases the efficiency of the machine. However, intrabunch-train variations of rf parameters and misalignments of rf structures induce significant trajectory variations that may decrease the FEL performance. The accelerating cavities are housed inside cryomodules, which restricts the ability for direct alignment measurements. In order to determine the transverse cavity position, we use a method based on beam-excited dipole modes in the cavities. We have developed an efficient measurement and signal processing routine and present its application to multiple accelerating modules at FLASH. The measured rms cavity offset agrees with the specification of the TESLA modules. For the first time, the tilt of a TESLA cavity inside a cryomodule is measured. The preliminary result agrees well with the ratio between the offset and angle dependence of the dipole mode which we calculated with eigenmode simulations.

Adsorption parameters and phase behaviour of non-ionic surfactants at liquid interfaces.

PubMed

Slavchov, Radomir Iliev; Ivanov, Ivan Boyanov

2017-11-29

A reasonable adsorption model is one that allows all adsorption parameters (adsorption constant, hard-disc area α, attraction parameter β) of a surfactant at a liquid interface to be predicted accurately as a function of the molecular structure and medium conditions. However, the established adsorption models of van der Waals and Frumkin lead to inconsistencies, such as negative β at water|oil, α significantly larger than the crystallographic area of the molecule, and phase behaviour that contradicts the experimental observations. Several less popular models that are better suited for liquid interfaces are investigated. It is shown that the sticky disc model agrees with the observed adsorption behaviour of several homologous series of surfactants, both at water|air and water|oil interfaces. The area α is independent of the interface and agrees within 6% to what follows from collapse and crystallographic data. A model of the lateral attraction is proposed, from which it follows that β has a strongly non-linear dependence on the hydrocarbon chain length, the area of the head group and the temperature. Using the model of β, experimental data, and the law of corresponding states, the critical point of the adsorbed layer could be determined. Depending on the value of β, the adsorption behaviour of the surfactants at liquid interfaces can be classified into distinct categories: cohesive or non-cohesive, based on their Boyle points (where β = 2), and sub-critical or super-critical, based on their critical points (where β = 38.1).

Implementation of the vortex force formalism in the coupled ocean-atmosphere-wave-sediment transport (COAWST) modeling system for inner shelf and surf zone applications

USGS Publications Warehouse

Kumar, Nirnimesh; Voulgaris, George; Warner, John C.; Olabarrieta, Maitane

2012-01-01

Model results from the planar beach case show good agreement with depth-averaged analytical solutions and with theoretical flow structures. Simulation results for the DUCK' 94 experiment agree closely with measured profiles of cross-shore and longshore velocity data from and . Diagnostic simulations showed that the nonlinear processes of wave roller generation and wave-induced mixing are important for the accurate simulation of surf zone flows. It is further recommended that a more realistic approach for determining the contribution of wave rollers and breaking induced turbulent mixing can be formulated using non-dimensional parameters which are functions of local wave parameters and the beach slope. Dominant terms in the cross-shore momentum balance are found to be the quasi-static pressure gradient and breaking acceleration. In the alongshore direction, bottom stress, breaking acceleration, horizontal advection and horizontal vortex forces dominate the momentum balance. The simulation results for the bar/rip channel morphology case clearly show the ability of the modeling system to reproduce horizontal and vertical circulation patterns similar to those found in laboratory studies and to numerical simulations using the radiation stress representation. The vortex force term is found to be more important at locations where strong flow vorticity interacts with the wave-induced Stokes flow field. Outside the surf zone, the three-dimensional model simulations of wave-induced flows for non-breaking waves closely agree with flow observations from MVCO, with the vertical structure of the simulated flow varying as a function of the vertical viscosity as demonstrated by Lentz et al. (2008).

Neural network-based preprocessing to estimate the parameters of the X-ray emission of a single-temperature thermal plasma

NASA Astrophysics Data System (ADS)

Ichinohe, Y.; Yamada, S.; Miyazaki, N.; Saito, S.

2018-04-01

We present data preprocessing based on an artificial neural network to estimate the parameters of the X-ray emission spectra of a single-temperature thermal plasma. The method finds appropriate parameters close to the global optimum. The neural network is designed to learn the parameters of the thermal plasma (temperature, abundance, normalization and redshift) of the input spectra. After training using 9000 simulated X-ray spectra, the network has grown to predict all the unknown parameters with uncertainties of about a few per cent. The performance dependence on the network structure has been studied. We applied the neural network to an actual high-resolution spectrum obtained with Hitomi. The predicted plasma parameters agree with the known best-fitting parameters of the Perseus cluster within uncertainties of ≲10 per cent. The result shows that neural networks trained by simulated data might possibly be used to extract a feature built in the data. This would reduce human-intensive preprocessing costs before detailed spectral analysis, and would help us make the best use of the large quantities of spectral data that will be available in the coming decades.

Elastic properties of sulphur and selenium doped ternary PbTe alloys by first principles

NASA Astrophysics Data System (ADS)

Bali, Ashoka; Chetty, Raju; Mallik, Ramesh Chandra

2014-04-01

Lead telluride (PbTe) is an established thermoelectric material which can be alloyed with sulphur and selenium to further enhance the thermoelectric properties. Here, a first principles study of ternary alloys PbSxTe(1-x) and PbSexTe(1-x) (0≤x≤1) based on the Virtual Crystal Approximation (VCA) is presented for different ratios of the isoelectronic atoms in each series. Equilibrium lattice parameters and elastic constants have been calculated and compared with the reported data. Anisotropy parameter calculated from the stiffness constants showed a slight improvement in anisotropy of elastic properties of the alloys over undoped PbTe. Furthermore, the alloys satisfied the predicted stability criteria from the elastic constants, showing stable structures, which agreed with the previously reported experimental results.

Observational constraints on extended Chaplygin gas cosmologies

NASA Astrophysics Data System (ADS)

Paul, B. C.; Thakur, P.; Saha, A.

2017-08-01

We investigate cosmological models with extended Chaplygin gas (ECG) as a candidate for dark energy and determine the equation of state parameters using observed data namely, observed Hubble data, baryon acoustic oscillation data and cosmic microwave background shift data. Cosmological models are investigated considering cosmic fluid which is an extension of Chaplygin gas, however, it reduces to modified Chaplygin gas (MCG) and also to generalized Chaplygin gas (GCG) in special cases. It is found that in the case of MCG and GCG, the best-fit values of all the parameters are positive. The distance modulus agrees quite well with the experimental Union2 data. The speed of sound obtained in the model is small, necessary for structure formation. We also determine the observational constraints on the constants of the ECG equation.

Non-Relativistic Twistor Theory and Newton-Cartan Geometry

NASA Astrophysics Data System (ADS)

Dunajski, Maciej; Gundry, James

2016-03-01

We develop a non-relativistic twistor theory, in which Newton-Cartan structures of Newtonian gravity correspond to complex three-manifolds with a four-parameter family of rational curves with normal bundle O oplus O(2)}. We show that the Newton-Cartan space-times are unstable under the general Kodaira deformation of the twistor complex structure. The Newton-Cartan connections can nevertheless be reconstructed from Merkulov's generalisation of the Kodaira map augmented by a choice of a holomorphic line bundle over the twistor space trivial on twistor lines. The Coriolis force may be incorporated by holomorphic vector bundles, which in general are non-trivial on twistor lines. The resulting geometries agree with non-relativistic limits of anti-self-dual gravitational instantons.

Luminescence spectra of a cholesteric photonic crystal

NASA Astrophysics Data System (ADS)

Dolganov, P. V.

2017-05-01

The transmission and luminescence spectra of a cholesteric photonic crystal doped with an organic dye are measured. The density of photon states is calculated using the material parameters obtained from the comparison of the experimental and theoretical spectra. The shape of the luminescence spectra is modified with respect to the density of photon states owing to the difference in the structure of the normal modes of the photonic crystal near the short-wavelength and long-wavelength edges of the photonic quasi-band gap upon the "pushing" of the photon states from the gap and to the nonvanishing orientation ordering of the luminescent molecules. The luminescence spectrum calculated taking into account the chiral structure of the photonic crystal agrees with the experimental spectrum.

Investigation of the electronic, magnetic and optical properties of {\\sf Co}_{\\sf 2}{\\sf CrZ} (Z = Si, Ge) under pressure—a density functional theory study

NASA Astrophysics Data System (ADS)

Seema, K.; Kumar, Ranjan

2014-01-01

The structural, electronic, magnetic and optical properties of Co-based Heusler compounds, Co2CrZ (Z = Si, Ge), are studied using first-principle density functional theory. The calculations are performed within the generalized gradient approximation. Our calculated structural parameters at 0 GPa agree well with previous available results. The calculated magnetic moment agrees well with the Slater-Pauling (SP) rule. We have studied the effect of pressure on the electronic and magnetic properties of Co2CrSi and Co2CrGe. With an increase in applied pressure, a decrease in cell volume is observed. Under application of external pressure, the valence band and conduction band are shifted downward which leads to a modification of electronic structure. There exists an indirect band gap along Γ-X for both the alloys. Co2CrSi and Co2CrGe retain 100% spin polarization up to 60 and 50 GPa, respectively. The local magnetic moments of the Co and Si (Ge) atoms increase with an increase in pressure whereas the local magnetic moment of the Cr atom decreases. In addition, the optical properties such as dielectric function, absorption spectra, optical conductivity and energy loss function of these alloys have also been investigated. To our knowledge this is the first theoretical prediction of the pressure dependence of the structural, electronic, magnetic and optical properties of Co2CrSi and Co2CrGe.

Structural, Thermodynamic, Elastic, and Electronic Properties of α-SnS at High Pressure from First-Principles Investigations

NASA Astrophysics Data System (ADS)

Liu, Chun Mei; Xu, Chao; Duan, Man Yi

2015-10-01

SnS has potential technical applications, but many of its properties are still not well studied. In this work, the structural, thermodynamic, elastic, and electronic properties of α-SnS have been investigated by the plane wave pseudo-potential density functional theory with the framework of generalised gradient approximation. The calculated pressure-dependent lattice parameters agree well with the available experimental data. Our thermodynamic properties of α-SnS, including heat capacity CP , entropy S, and Gibbs free energy relation of -(GT -H0) curves, show similar growth trends as the experimental data. At T=298.15 K, our CP =52.31 J/mol·K, S=78.93 J/mol·K, and -(GT -H0)=12.03 J/mol all agree very well with experimental data CP =48.77 J/mol·K and 49.25 J/mol·K, S=76.78 J/mol·K, and -(GT -H0)=12.38 J/mol. The elastic constants, together with other elastic properties, are also computed. The anisotropy analyses indicate obvious elastic anisotropy for α-SnS along different symmetry planes and axes. Moreover, calculations demonstrate that α-SnS is an indirect gap semiconductor, and it transforms to semimetal with pressure increasing up to 10.2 GPa. Combined with the density of states, the characters of the band structure have been analysed in detail.

Permeability estimations and frictional flow features passing through porous media comprised of structured microbeads

NASA Astrophysics Data System (ADS)

Shin, C.

2017-12-01

Permeability estimation has been extensively researched in diverse fields; however, methods that suitably consider varying geometries and changes within the flow region, for example, hydraulic fracture closing for several years, are yet to be developed. Therefore, in the present study a new permeability estimation method is presented based on the generalized Darcy's friction flow relation, in particular, by examining frictional flow parameters and characteristics of their variations. For this examination, computational fluid dynamics (CFD) simulations of simple hydraulic fractures filled with five layers of structured microbeads and accompanied by geometry changes and flow transitions are performed. Consequently, it was checked whether the main structures and shapes of each flow path are preserved, even for geometry variations within porous media. However, the scarcity and discontinuity of streamlines increase dramatically in the transient- and turbulent-flow regions. The quantitative and analytic examinations of the frictional flow features were also performed. Accordingly, the modified frictional flow parameters were successfully presented as similarity parameters of porous flows. In conclusion, the generalized Darcy's friction flow relation and friction equivalent permeability (FEP) equation were both modified using the similarity parameters. For verification, the FEP values of the other aperture models were estimated and then it was checked whether they agreed well with the original permeability values. Ultimately, the proposed and verified method is expected to efficiently estimate permeability variations in porous media with changing geometric factors and flow regions, including such instances as hydraulic fracture closings.

Diffraction-Based Density Restraints for Membrane and Membrane-Peptide Molecular Dynamics Simulations

PubMed Central

Benz, Ryan W.; Nanda, Hirsh; Castro-Román, Francisco; White, Stephen H.; Tobias, Douglas J.

2006-01-01

We have recently shown that current molecular dynamics (MD) atomic force fields are not yet able to produce lipid bilayer structures that agree with experimentally-determined structures within experimental errors. Because of the many advantages offered by experimentally validated simulations, we have developed a novel restraint method for membrane MD simulations that uses experimental diffraction data. The restraints, introduced into the MD force field, act upon specified groups of atoms to restrain their mean positions and widths to values determined experimentally. The method was first tested using a simple liquid argon system, and then applied to a neat dioleoylphosphatidylcholine (DOPC) bilayer at 66% relative humidity and to the same bilayer containing the peptide melittin. Application of experiment-based restraints to the transbilayer double-bond and water distributions of neat DOPC bilayers led to distributions that agreed with the experimental values. Based upon the experimental structure, the restraints improved the simulated structure in some regions while introducing larger differences in others, as might be expected from imperfect force fields. For the DOPC-melittin system, the experimental transbilayer distribution of melittin was used as a restraint. The addition of the peptide caused perturbations of the simulated bilayer structure, but which were larger than observed experimentally. The melittin distribution of the simulation could be fit accurately to a Gaussian with parameters close to the observed ones, indicating that the restraints can be used to produce an ensemble of membrane-bound peptide conformations that are consistent with experiments. Such ensembles pave the way for understanding peptide-bilayer interactions at the atomic level. PMID:16950837

Recurrent noise-induced phase singularities in drifting patterns.

PubMed

Clerc, M G; Coulibaly, S; del Campo, F; Garcia-Nustes, M A; Louvergneaux, E; Wilson, M

2015-11-01

We show that the key ingredients for creating recurrent traveling spatial phase defects in drifting patterns are a noise-sustained structure regime together with the vicinity of a phase transition, that is, a spatial region where the control parameter lies close to the threshold for pattern formation. They both generate specific favorable initial conditions for local spatial gradients, phase, and/or amplitude. Predictions from the stochastic convective Ginzburg-Landau equation with real coefficients agree quite well with experiments carried out on a Kerr medium submitted to shifted optical feedback that evidence noise-induced traveling phase slips and vortex phase-singularities.

Treatment of atomic and molecular line blanketing by opacity sampling. [atmospheric optics - stellar atmospheres

NASA Technical Reports Server (NTRS)

Johnson, H. R.; Krupp, B. M.

1975-01-01

An opacity sampling (OS) technique for treating the radiative opacity of large numbers of atomic and molecular lines in cool stellar atmospheres is presented. Tests were conducted and results show that the structure of atmospheric models is accurately fixed by the use of 1000 frequency points, and 500 frequency points is often adequate. The effects of atomic and molecular lines are separately studied. A test model computed by using the OS method agrees very well with a model having identical atmospheric parameters computed by the giant line (opacity distribution function) method.

Relativistic Coulomb Problem for Z Larger than 137

NASA Astrophysics Data System (ADS)

Alhaidari, A. D.

We propose a relativistic one-parameter Hermitian theory for the Coulomb problem with an electric charge greater than 137. In the nonrelativistic limit, the theory becomes identical to the Schrödinger-Coulomb problem for all Z. Moreover, it agrees with the Dirac-Coulomb problem to order (αZ)2, where α is the fine structure constant. The vacuum in the theory is stable and does not suffer from the "charged vacuum" problem for all Z. Moreover, transition between positive and negative energy states could be eliminated. The relativistic bound states energy spectrum and corresponding spinor wave functions are obtained.

Crystal structure and substrate specificity of the [beta]-ketoacyl-acyl carrier protein synthase III (FabH) from Staphylococcus aureus

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

Qiu, Xiayang; Choudhry, Anthony E.; Janson, Cheryl A.

{beta}-Ketoacyl-ACP synthase III (FabH), an essential enzyme for bacterial viability, catalyzes the initiation of fatty acid elongation by condensing malonyl-ACP with acetyl-CoA. We have determined the crystal structure of FabH from Staphylococcus aureus, a Gram-positive human pathogen, to 2 {angstrom} resolution. Although the overall structure of S. aureus FabH is similar to that of Escherichia coli FabH, the primer binding pocket in S. aureus FabH is significantly larger than that present in E. coli FabH. The structural differences, which agree with kinetic parameters, provide explanation for the observed varying substrate specificity for E. coli and S. aureus FabH. The rankmore » order of activity of S. aureus FabH with various acyl-CoA primers was as follows: isobutyryl- > hexanoyl- > butyryl- > isovaleryl- >> acetyl-CoA. The availability of crystal structure may aid in designing potent, selective inhibitors of S. aureus FabH.« less

Mass Efficiency Considerations for Thermally Insulated Structural Skin of an Aerospace Vehicle

NASA Technical Reports Server (NTRS)

Blosser, Max L.

2012-01-01

An approximate equation was derived to predict the mass of insulation required to limit the maximum temperature reached by an insulated structure subjected to a transient heating pulse. In the course of the derivation two figures of merit were identified. One figure of merit correlates to the effectiveness of the heat capacity of the underlying structural material in reducing the amount of required insulation. The second figure of merit provides an indicator of the mass efficiency of the insulator material. An iterative, one dimensional finite element analysis was used to size the external insulation required to protect the structure at a single location on the Space Shuttle Orbiter and a reusable launch vehicle. Required insulation masses were calculated for a range of different materials for both structure and insulator. The required insulation masses calculated using the approximate equation were shown to typically agree with finite element results within 10 to 20 percent over the range of parameters studied. Finite element results closely followed the trends indicated by both figures of merit.

Ab initio study of structural, elastic, and vibrational properties of transition-metal disilicides NbSi2 and TaSi2 in hexagonal C40 structure

NASA Astrophysics Data System (ADS)

Ertürk, Esra; Gürel, Tanju

2018-05-01

We present an ab initio study of structural, elastic and vibrational properties of transition-metal disilicides NbSi2 and TaSi2. The calculations have been carried out within the density-functional theory and linear-response formalism using norm-conserving pseudopotentials and a plane-wave basis. The calculated lattice parameters, bulk moduli, and elastic constants agree well with previous theoretical and experimental results. The calculated phonon frequencies at the Brillouin zone center are in good agreement with the reported Raman spectra and provide reference values for the future infrared and neutron phonon measurements. Phonon dispersion relations, mode Grüneisen parameters, and total and partial phonon density of states are also discussed. Mode Grüneisen parameters of NbSi2 and TaSi2 at Brillouin zone center show similar trends and all values are found to be positive. From phonon dispersion relations and phonon density of states, we have found a gap around 200 cm-1 for TaSi2, where the frequencies below this gap mainly belong to Ta vibrations and frequencies above the gap is mainly related with Si vibrations. In the case of NbSi2, there is no such gap and both Nb and Si atoms contribute to the phonon density of states in an energy range of 150-270 cm-1.

Crystallohydrodynamics of Protein Assemblies: Combining Sedimentation, Viscometry, and X-Ray Scattering

PubMed Central

Lu, Yanling; Longman, Emma; Davis, Kenneth G.; Ortega, Álvaro; Grossmann, J. Günter; Michaelsen, Terje E.; de la Torre, José García; Harding, Stephen E.

2006-01-01

Crystallohydrodynamics describes the domain orientation in solution of antibodies and other multidomain protein assemblies where the crystal structures may be known for the domains but not the intact structure. The approach removes the necessity for an ad hoc assumed value for protein hydration. Previous studies have involved only the sedimentation coefficient leading to considerable degeneracy or multiplicity of possible models for the conformation of a given protein assembly, all agreeing with the experimental data. This degeneracy can be considerably reduced by using additional solution parameters. Conformation charts are generated for the three universal (i.e., size-independent) shape parameters P (obtained from the sedimentation coefficient or translational diffusion coefficient), ν (from the intrinsic viscosity), and G (from the radius of gyration), and calculated for a wide range of plausible orientations of the domains (represented as bead-shell ellipsoidal models derived from their crystal structures) and after allowance for any linker or hinge regions. Matches are then sought with the set of functions P, ν, and G calculated from experimental data (allowing for experimental error). The number of solutions can be further reduced by the employment of the Dmax parameter (maximum particle dimension) from x-ray scattering data. Using this approach we are able to reduce the degeneracy of possible solution models for IgG3 to a possible representative structure in which the Fab domains are directed away from the plane of the Fc domain, a structure in accord with the recognition that IgG3 is the most efficient complement activator among human IgG subclasses. PMID:16766619

General study of asymmetrical crossed Czerny-Turner spectrometer.

PubMed

Tang, Ming; Fan, Xianguang; Wang, Xin; Xu, Yingjie; Que, Jing; He, Jian

2015-11-20

A study of the spectrum resolution, wavelength range, and primary aberration of the asymmetrical crossed Czerny-Turner spectrometer is presented by deducing the relationship between them and structural parameters of the spectrometer in a new way of thinking based on simple but effective geometric models. The analysis was verified in an experiment and simulation performed on the optical design program ZEMAX, and the obtained results agree with the analysis. Owing to the analysis, initial designed parameters of the spectrometer were given and then optimized by ZEMAX; with the instruction of the study, a small adjustment was made in the actual alignment to obtain the desired final spectrometer. The spectrometer successfully measured the last four characteristic peaks of the Raman spectrum of CCL4, which demonstrates that the research provides important guidance to the design and alignment of an asymmetrical crossed Czerny-Turner spectrometer.

Parameter optimization on the convergence surface of path simulations

NASA Astrophysics Data System (ADS)

Chandrasekaran, Srinivas Niranj

Computational treatments of protein conformational changes tend to focus on the trajectories themselves, despite the fact that it is the transition state structures that contain information about the barriers that impose multi-state behavior. PATH is an algorithm that computes a transition pathway between two protein crystal structures, along with the transition state structure, by minimizing the Onsager-Machlup action functional. It is rapid but depends on several unknown input parameters whose range of different values can potentially generate different transition-state structures. Transition-state structures arising from different input parameters cannot be uniquely compared with those generated by other methods. I outline modifications that I have made to the PATH algorithm that estimates these input parameters in a manner that circumvents these difficulties, and describe two complementary tests that validate the transition-state structures found by the PATH algorithm. First, I show that although the PATH algorithm and two other approaches to computing transition pathways produce different low-energy structures connecting the initial and final ground-states with the transition state, all three methods agree closely on the configurations of their transition states. Second, I show that the PATH transition states are close to the saddle points of free-energy surfaces connecting initial and final states generated by replica-exchange Discrete Molecular Dynamics simulations. I show that aromatic side-chain rearrangements create similar potential energy barriers in the transition-state structures identified by PATH for a signaling protein, a contractile protein, and an enzyme. Finally, I observed, but cannot account for, the fact that trajectories obtained for all-atom and Calpha-only simulations identify transition state structures in which the Calpha atoms are in essentially the same positions. The consistency between transition-state structures derived by different algorithms for unrelated protein systems argues that although functionally important protein conformational change trajectories are to a degree stochastic, they nonetheless pass through a well-defined transition state whose detailed structural properties can rapidly be identified using PATH. In the end, I outline the strategies that could enhance the efficiency and applicability of PATH.

Electronic properties of 3R-CuAlO2 under pressure: Three theoretical approaches

NASA Astrophysics Data System (ADS)

Christensen, N. E.; Svane, A.; Laskowski, R.; Palanivel, B.; Modak, P.; Chantis, A. N.; van Schilfgaarde, M.; Kotani, T.

2010-01-01

The pressure variation in the structural parameters, u and c/a , of the delafossite CuAlO2 is calculated within the local-density approximation (LDA). Further, the electronic structures as obtained by different approximations are compared: LDA, LDA+U , and a recently developed “quasiparticle self-consistent GW ” (QSGW) approximation. The structural parameters obtained by the LDA agree very well with experiments but, as expected, gaps in the formal band structure are underestimated as compared to optical experiments. The (in LDA too high lying) Cu3d states can be down shifted by LDA+U . The magnitude of the electric field gradient (EFG) as obtained within the LDA is far too small. It can be “fitted” to experiments in LDA+U but a simultaneous adjustment of the EFG and the gap cannot be obtained with a single U value. QSGW yields reasonable values for both quantities. LDA and QSGW yield significantly different values for some of the band-gap deformation potentials but calculations within both approximations predict that 3R-CuAlO2 remains an indirect-gap semiconductor at all pressures in its stability range 0-36 GPa, although the smallest direct gap has a negative pressure coefficient.

A preliminary evaluation of the relationship between bioconcentration and hydrophobicity for surfactants

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

Tolls, J.; Sijm, D.T.H.M.

1995-10-01

A statistical analysis was done of the relationship between hydrophobicity and bioconcentration parameters (uptake and elimination rate constants and bioconcentration factor) predicted by the diffusive mass-transfer (DMT) concept of bioconcentration developed previously. The authors employed polychlorinated biphenyls and benzenes (PCB/zs) as model compounds and the octanol/water partition coefficient as hydrophobicity parameter. They conclude that the model is consistent with the data. Subsequently, they applied the DMT concept to a set of preliminary bioconcentration data for surfactants using the critical micelle concentration (CMC) as hydrophobicity parameter. The obtained relationships qualitatively agree with the DMT concept, indicating that hydrophobicity is of greatmore » influence on surfactant bioconcentration. Finally, they investigated the hydrophobicity-bioconcentration relationships of surfactants and PCB/zs using aqueous solubility as common hydrophobicity parameter and found the relationships between the bioconcentration parameters and hydrophobicity to agree with the DMT concept. These findings are based on total radiolabel data. Therefore, they need to be confirmed using compound-specific surfactant bioconcentration data.« less

Theoretical research of the spin-Hamiltonian parameters for two rhombic W5+ centers in KTiOPO4 (KTP) crystal through a two-mechanism model

NASA Astrophysics Data System (ADS)

Mei, Yang; Chen, Bo-Wei; Wei, Chen-Fu; Zheng, Wen-Chen

2016-09-01

The high-order perturbation formulas based on the two-mechanism model are employed to calculate the spin-Hamiltonian parameters (g factors gi and hyperfine structure constants Ai, where i=x, y, z) for two approximately rhombic W5+ centers in KTiOPO4 (KTP) crystal. In the model, both the widely-applied crystal-field (CF) mechanism concerning the interactions of CF excited states with the ground state and the generally-neglected charge-transfer (CT) mechanism concerning the interactions of CT excited states with the ground state are included. The calculated results agree with the experimental values, and the signs of constants Ai are suggested. The calculations indicate that (i) for the high valence state dn ions in crystals, the contributions to spin-Hamiltonian parameters should take into account both the CF and CT mechanisms and (ii) the large g-shifts |Δgi | (=|gi-ge |, where ge≈ 2.0023) for W5+ centers in crystals are due to the large spin-orbit parameter of free W5+ ion.

A simple model for electrical charge in globular macromolecules and linear polyelectrolytes in solution

NASA Astrophysics Data System (ADS)

Krishnan, M.

2017-05-01

We present a model for calculating the net and effective electrical charge of globular macromolecules and linear polyelectrolytes such as proteins and DNA, given the concentration of monovalent salt and pH in solution. The calculation is based on a numerical solution of the non-linear Poisson-Boltzmann equation using a finite element discretized continuum approach. The model simultaneously addresses the phenomena of charge regulation and renormalization, both of which underpin the electrostatics of biomolecules in solution. We show that while charge regulation addresses the true electrical charge of a molecule arising from the acid-base equilibria of its ionizable groups, charge renormalization finds relevance in the context of a molecule's interaction with another charged entity. Writing this electrostatic interaction free energy in terms of a local electrical potential, we obtain an "interaction charge" for the molecule which we demonstrate agrees closely with the "effective charge" discussed in charge renormalization and counterion-condensation theories. The predictions of this model agree well with direct high-precision measurements of effective electrical charge of polyelectrolytes such as nucleic acids and disordered proteins in solution, without tunable parameters. Including the effective interior dielectric constant for compactly folded molecules as a tunable parameter, the model captures measurements of effective charge as well as published trends of pKa shifts in globular proteins. Our results suggest a straightforward general framework to model electrostatics in biomolecules in solution. In offering a platform that directly links theory and experiment, these calculations could foster a systematic understanding of the interrelationship between molecular 3D structure and conformation, electrical charge and electrostatic interactions in solution. The model could find particular relevance in situations where molecular crystal structures are not available or rapid, reliable predictions are desired.

Aircraft to aircraft intercomparison during SEMAPHORE

NASA Astrophysics Data System (ADS)

Lambert, Dominique; Durand, Pierre

1998-10-01

During the Structure des Echanges Mer-Atmosphère, Propriétés des Hétérogénéités Océaniques: Recherche Expérimentale (SEMAPHORE) experiment, performed in the Azores region in 1993, two French research aircraft were simultaneously used for in situ measurements in the atmospheric boundary layer. We present the results obtained from one intercomparison flight between the two aircraft. The mean parameters generally agree well, although the temperature has to be slightly shifted in order to be in agreement for the two aircraft. A detailed comparison of the turbulence parameters revealed no bias. The agreement is good for variances and is satisfactory for fluxes and skewness. A thorough study of the errors involved in flux computation revealed that the greatest accuracy is obtained for latent heat flux. Errors in sensible heat flux are considerably greater, and the worst results are obtained for momentum flux. The latter parameter, however, is more accurate than expected from previous parameterizations.

Free energy landscape from path-sampling: application to the structural transition in LJ38

NASA Astrophysics Data System (ADS)

Adjanor, G.; Athènes, M.; Calvo, F.

2006-09-01

We introduce a path-sampling scheme that allows equilibrium state-ensemble averages to be computed by means of a biased distribution of non-equilibrium paths. This non-equilibrium method is applied to the case of the 38-atom Lennard-Jones atomic cluster, which has a double-funnel energy landscape. We calculate the free energy profile along the Q4 bond orientational order parameter. At high or moderate temperature the results obtained using the non-equilibrium approach are consistent with those obtained using conventional equilibrium methods, including parallel tempering and Wang-Landau Monte Carlo simulations. At lower temperatures, the non-equilibrium approach becomes more efficient in exploring the relevant inherent structures. In particular, the free energy agrees with the predictions of the harmonic superposition approximation.

Comparative study on structural and optical properties of CdS films fabricated by three different low-cost techniques

NASA Astrophysics Data System (ADS)

Ravichandran, K.; Philominathan, P.

2009-03-01

Highly crystalline and transparent cadmium sulphide films were fabricated at relatively low temperature by employing an inexpensive, simplified spray technique using perfume atomizer (generally used for cosmetics). The structural, surface morphological and optical properties of the films were studied and compared with that prepared by conventional spray pyrolysis using air as carrier gas and chemical bath deposition. The films deposited by the simplified spray have preferred orientation along (1 0 1) plane. The lattice parameters were calculated as a = 4.138 Å and c = 6.718 Å which are well agreed with that obtained from the other two techniques and also with the standard data. The optical transmittance in the visible range and the optical band gap were found as 85% and 2.43 eV, respectively. The structural and optical properties of the films fabricated by the simplified spray are found to be desirable for opto-electronic applications.

Prediction of the explosion effect of aluminized explosives

NASA Astrophysics Data System (ADS)

Zhang, Qi; Xiang, Cong; Liang, HuiMin

2013-05-01

We present an approach to predict the explosion load for aluminized explosives using a numerical calculation. A code to calculate the species of detonation products of high energy ingredients and those of the secondary reaction of aluminum and the detonation products, velocity of detonation, pressure, temperature and JWL parameters of aluminized explosives has been developed in this study. Through numerical calculations carried out with this code, the predicted JWL parameters for aluminized explosives have been compared with those measured by the cylinder test. The predicted JWL parameters with this code agree with those measured by the cylinder test. Furthermore, the load of explosion for the aluminized explosive was calculated using the numerical simulation by using the JWL equation of state. The loads of explosion for the aluminized explosive obtained using the predicted JWL parameters have been compared with those using the measured JWL parameters. Both of them are almost the same. The numerical results using the predicted JWL parameters show that the explosion air shock wave is the strongest when the mass fraction of aluminum powder in the explosive mixtures is 30%. This result agrees with the empirical data.

Refining Parameters of the XO-5 Planetary System with High-Precision Transit Photometry

NASA Astrophysics Data System (ADS)

Maciejewski, G.; Seeliger, M.; Adam, Ch.; Raetz, St.; Neuhäuser, R.

2011-03-01

Studies of transiting extrasolar planets provide unique opportunity to get to know the internal structure of those worlds. The transiting exoplanet XO-5 b was found to have an anomalously high Safronov number and surface gravity. Our aim was to refine parameters of this intriguing system and search for signs of transit timing variations. We gathered high-precision light curves for two transits of XO-5 b. Assuming three different limb darkening laws, we found the best-fitting model and redetermined parameters of the system, including planet-to-star radius ratio, impact parameter and central time of transits. Error estimates were derived by the prayer bead method and Monte Carlo simulations. Although system's parameters obtained by us were found to agree with previous studies within one sigma, the planet was found to be notable smaller with the radius of 1.03+0.06-0.05 Jupiter radii. Our results confirm the high Safronov number and surface gravity of the planet. With two new mid-transit times, the ephemeris was refined to BJDTDB=(2454485.66842±0.00028)+(4.1877537±0.000017)E. No significant transit timing variation was detected.

Structural, magnetic, and Mössbauer spectroscopy of Cu substituted M-type hexaferrites

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

Awadallah, Ahmad, E-mail: ahmadmoh@yahoo.co; Mahmood, Sami H., E-mail: s.mahmood@ju.edu.jo; Maswadeh, Yazan, E-mail: nawabra251@gmail.com

2016-02-15

Highlights: • Single BaM hexaferrite structural phases with Cu substations were prepared. • The magnetocrystalline anisotropy decreased with Cu substitution. • The coercivity was significantly modified while the magnetization remained high. • Hexaferrites with 0.2–0.4 Cu possess properties suitable for magnetic recording. • Ionic distributions from structural refinement agreed with Mössbauer spectroscopy. - Abstract: BaFe{sub 12−x}Cu{sub x}O{sub 19} hexaferrites were prepared using ball milling and sintering at 1100 °C. Refinement of the X-ray diffraction patterns was carried out to determine the structural parameters and the ionic distribution over the crystallographic sites. The preferential site occupation and valence state of Cumore » was consistent with the results obtained from the analysis of Mössbauer spectra. Further, the magnetic parameters of the samples were discussed in light of the structural and Mössbauer analyses. The magnetic phase transition temperature was found to decrease with the level of Cu substitution, in accordance with the reduction of the superexchange interactions. Further, the magnetic softening of the hexaferrite and the significant reduction in magnetocrystalline anisotropy with Cu substitution was consistent with the ionic distribution in the lattice. This study clearly demonstrated the feasibility of using a simple method to fabricate hexaferrites with a modified coercivity, while maintain the saturation magnetization high enough for practical applications.« less

Microdosimetry of the full slowing down of protons using Monte Carlo track structure simulations.

PubMed

Liamsuwan, T; Uehara, S; Nikjoo, H

2015-09-01

The article investigates two approaches in microdosimetric calculations based on Monte Carlo track structure (MCTS) simulations of a 160-MeV proton beam. In the first approach, microdosimetric parameters of the proton beam were obtained using the weighted sum of proton energy distributions and microdosimetric parameters of proton track segments (TSMs). In the second approach, phase spaces of energy depositions obtained using MCTS simulations in the full slowing down (FSD) mode were used for the microdosimetric calculations. Targets of interest were water cylinders of 2.3-100 nm in diameters and heights. Frequency-averaged lineal energies ([Formula: see text]) obtained using both approaches agreed within the statistical uncertainties. Discrepancies beyond this level were observed for dose-averaged lineal energies ([Formula: see text]) towards the Bragg peak region due to the small number of proton energies used in the TSM approach and different energy deposition patterns in the TSM and FSD of protons. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

STRUCTURAL PARAMETERS FOR 10 HALO GLOBULAR CLUSTERS IN M33

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

Ma, Jun, E-mail: majun@nao.cas.cn

2015-05-15

In this paper, we present the properties of 10 halo globular clusters (GCs) with luminosities L ≃ 5–7 × 10{sup 5} L{sub ⊙} in the Local Group galaxy M33 using images from the Hubble Space Telescope WFPC2 in the F555W and F814W bands. We obtained the ellipticities, position angles, and surface brightness profiles for each GC. In general, the ellipticities of the M33 sample clusters are similar to those of the M31 clusters. The structural and dynamical parameters are derived by fitting the profiles to three different models combined with mass-to-light ratios (M/L values) from population-synthesis models. The structural parametersmore » include core radii, concentration, half-light radii, and central surface brightness. The dynamical parameters include the integrated cluster mass, integrated binding energy, central surface mass density, and predicted line of sight velocity dispersion at the cluster center. The velocity dispersions of the four clusters predicted here agree well with the observed dispersions by Larsen et al. The results here showed that the majority of the sample halo GCs are better fitted by both the King model and the Wilson model than the Sérsic model. In general, the properties of the clusters in M33, M31, and the Milky Way fall in the same regions of parameter spaces. The tight correlations of cluster properties indicate a “fundamental plane” for clusters, which reflects some universal physical conditions and processes operating at the epoch of cluster formation.« less

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

NASA Astrophysics Data System (ADS)

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

2016-04-01

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

An Analytical Approach to Obtaining JWL Parameters from Cylinder Tests

NASA Astrophysics Data System (ADS)

Sutton, Ben; Ferguson, James

2015-06-01

An analytical method for determining parameters for the JWL equation of state (EoS) from cylinder test data is described. This method is applied to four datasets obtained from two 20.3 mm diameter EDC37 cylinder tests. The calculated parameters and pressure-volume (p-V) curves agree with those produced by hydro-code modelling. The calculated Chapman-Jouguet (CJ) pressure is 38.6 GPa, compared to the model value of 38.3 GPa; the CJ relative volume is 0.729 for both. The analytical pressure-volume curves produced agree with the one used in the model out to the commonly reported expansion of 7 relative volumes, as do the predicted energies generated by integrating under the p-V curve. The calculated and model energies are 8.64 GPa and 8.76 GPa respectively.

Elastic properties of sulphur and selenium doped ternary PbTe alloys by first principles

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

Bali, Ashoka, E-mail: rcmallik@physics.iisc.ernet.in; Chetty, Raju, E-mail: rcmallik@physics.iisc.ernet.in; Mallik, Ramesh Chandra, E-mail: rcmallik@physics.iisc.ernet.in

2014-04-24

Lead telluride (PbTe) is an established thermoelectric material which can be alloyed with sulphur and selenium to further enhance the thermoelectric properties. Here, a first principles study of ternary alloys PbS{sub x}Te{sub (1−x)} and PbSe{sub x}Te{sub (1−x)} (0≤x≤1) based on the Virtual Crystal Approximation (VCA) is presented for different ratios of the isoelectronic atoms in each series. Equilibrium lattice parameters and elastic constants have been calculated and compared with the reported data. Anisotropy parameter calculated from the stiffness constants showed a slight improvement in anisotropy of elastic properties of the alloys over undoped PbTe. Furthermore, the alloys satisfied the predictedmore » stability criteria from the elastic constants, showing stable structures, which agreed with the previously reported experimental results.« less

Symmetry structure in neutron deficient xenon nuclei

NASA Astrophysics Data System (ADS)

Govil, I. M.

1998-12-01

The paper describes the measurements of the lifetimes of the excited states in the ground state band of the Neutron deficient Xe nuclei (122,124Xe) by recoil Distance Method (RDM). The lifetimes of the 2+ state in 122Xe agrees with the RDM measurements but for 124Xe it does not agree the RDM measurements but agrees with the earlier Coulomb-excitation experiment. The experimental results are compared with the existing theories to understand the changes in the symmetry structure of the Xe-nuclei as the Neutron number decreases from N=76(130Xe) to N=64(118Xe).

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

DOE PAGES

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

2016-02-20

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

PKiKP amplitude observations and structure of the inner core boundary

NASA Astrophysics Data System (ADS)

Krasnoshchekov, D.; Adushkin, V.; Ovtchinnikov, V.

2003-04-01

We present PKiKP amplitude observations at distances from 5.6 to 90 degrees that evidence substantial lateral variability of reflecting conditions on the inner core boundary. Unlike other PKiKP studies, that frequently use array data, detection of PKiKP phase in the work was accomplished on single vertical component. We have carefully investigated short-period digital vertical channels of 9 stations in Central Asia that recorded 43 Underground Nuclear Explosions carried out at Nevada, Lop-Nor, Novaya Zemlya and Semipalatinsk Test Sites in 1968 - 1994, and found numerous convincing examples of PKiKP waveforms. The amplitude data set varies in the range from 1 to 62 nm with predominant period of less than 1 s. Using known seismic source parameters we compared the expected PKiKP amplitudes and travel times to the experimental ones. The observed travel times are generally agreed with PREM within 1 s scatter, though amplitudes aren't. In addition, the whole stack of experimental amplitudes may hardly be simultaneously agreed with any regular model of the inner core boundary either sharp or with transition. Thorough analysis of the data set indicates, that detection of PKiKP and its amplitude is basically pre-defined by actual physical conditions at reflection point on the surface of the inner core which may vary substantially due to boundary processes of freezing and chemical (structural) convection.

Development of interatomic potential of Ge(1- x - y )Si x Sn y ternary alloy semiconductors for classical lattice dynamics simulation

NASA Astrophysics Data System (ADS)

Tomita, Motohiro; Ogasawara, Masataka; Terada, Takuya; Watanabe, Takanobu

2018-04-01

We provide the parameters of Stillinger-Weber potentials for GeSiSn ternary mixed systems. These parameters can be used in molecular dynamics (MD) simulations to reproduce phonon properties and thermal conductivities. The phonon dispersion relation is derived from the dynamical structure factor, which is calculated by the space-time Fourier transform of atomic trajectories in an MD simulation. The phonon properties and thermal conductivities of GeSiSn ternary crystals calculated using these parameters mostly reproduced both the findings of previous experiments and earlier calculations made using MD simulations. The atomic composition dependence of these properties in GeSiSn ternary crystals obtained by previous studies (both experimental and theoretical) and the calculated data were almost exactly reproduced by our proposed parameters. Moreover, the results of the MD simulation agree with the previous calculations made using a time-independent phonon Boltzmann transport equation with complicated scattering mechanisms. These scattering mechanisms are very important in complicated nanostructures, as they allow the heat-transfer properties to be more accurately calculated by MD simulations. This work enables us to predict the phonon- and heat-related properties of bulk group IV alloys, especially ternary alloys.

Putting Parameters in Their Proper Place

ERIC Educational Resources Information Center

Montrul, Silvina; Yoon, James

2009-01-01

Seeing the logical problem of second language acquisition as that of primarily selecting and re-assembling bundles of features anew, Lardiere proposes to dispense with the deductive learning approach and its broad range of consequences subsumed under the concept of parameters. While we agree that feature assembly captures more precisely the…

Finite-element reentry heat-transfer analysis of space shuttle Orbiter

NASA Technical Reports Server (NTRS)

Ko, William L.; Quinn, Robert D.; Gong, Leslie

1986-01-01

A structural performance and resizing (SPAR) finite-element thermal analysis computer program was used in the heat-transfer analysis of the space shuttle orbiter subjected to reentry aerodynamic heating. Three wing cross sections and one midfuselage cross section were selected for the thermal analysis. The predicted thermal protection system temperatures were found to agree well with flight-measured temperatures. The calculated aluminum structural temperatures also agreed reasonably well with the flight data from reentry to touchdown. The effects of internal radiation and of internal convection were found to be significant. The SPAR finite-element solutions agreed reasonably well with those obtained from the conventional finite-difference method.

Design of refractory high-entropy alloys

DOE PAGES

Gao, M. C.; Carney, C. S.; Dogan, O. N.; ...

2015-09-15

Here, this report presents a design methodology for refractory high-entropy alloys with a body-centered cubic (bcc) structure using select empirical parameters (i.e., enthalpy of mixing, atomic size difference, Ω-parameter, and electronegativity difference) and CALPHAD approach. Sixteen alloys in equimolar compositions ranging from quinary to ennead systems were designed with experimental verification studies performed on two alloys using x-ray diffraction, energy-dispersive spectroscopy, and scanning electron microscopy. Two bcc phases were identified in the as-cast HfMoNbTaTiVZr, whereas multiple phases formed in the as-cast HfMoNbTaTiVWZr. Observed elemental segregation in the alloys qualitatively agrees with CALPHAD prediction. Comparisons of the thermodynamic mixing properties formore » liquid and bcc phases using the Miedema model and CALPHAD are presented. This study demonstrates that CALPHAD is more effective in predicting HEA formation than empirical parameters, and new single bcc HEAs are suggested: HfMoNbTiZr, HfMoTaTiZr, NbTaTiVZr, HfMoNbTaTiZr, HfMoTaTiVZr, and MoNbTaTiVZr.« less

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

PubMed Central

Juraszek, Jarek; Bolhuis, Peter G.

2008-01-01

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

[Raman, FTIR spectra and normal mode analysis of acetanilide].

PubMed

Liang, Hui-Qin; Tao, Ya-Ping; Han, Li-Gang; Han, Yun-Xia; Mo, Yu-Jun

2012-10-01

The Raman and FTIR spectra of acetanilide (ACN) were measured experimentally in the regions of 3 500-50 and 3 500-600 cm(-1) respectively. The equilibrium geometry and vibration frequencies of ACN were calculated based on density functional theory (DFT) method (B3LYP/6-311G(d, p)). The results showed that the theoretical calculation of molecular structure parameters are in good agreement with previous report and better than the ones calculated based on 6-31G(d), and the calculated frequencies agree well with the experimental ones. Potential energy distribution of each frequency was worked out by normal mode analysis, and based on this, a detailed and accurate vibration frequency assignment of ACN was obtained.

Ultra-Thin Multi-Band Polarization-Insensitive Microwave Metamaterial Absorber Based on Multiple-Order Responses Using a Single Resonator Structure

PubMed Central

Cheng, Zheng Ze; Mao, Xue Song; Gong, Rong Zhou

2017-01-01

We design an ultra-thin multi-band polarization-insensitive metamaterial absorber (MMA) using a single circular sector resonator (CSR) structure in the microwave region. Simulated results show that the proposed MMA has three distinctive absorption peaks at 3.35 GHz, 8.65 GHz, and 12.44 GHz, with absorbance of 98.8%, 99.7%, and 98.3%, respectively, which agree well with an experiment. Simulated surface current distributions of the unit-cell structure reveal that the triple-band absorption mainly originates from multiple-harmonic magnetic resonance. The proposed triple-band MMA can remain at a high absorption level for all polarization of both transverse-electric (TE) and transverse-magnetic (TM) modes under normal incidence. Moreover, by further optimizing the geometric parameters of the CSRs, four-band and five-band MMAs can also be obtained. Thus, our design will have potential application in detection, sensing, and stealth technology. PMID:29077036

Plasma property and performance prediction for mercury ion thrusters

NASA Technical Reports Server (NTRS)

Longhurst, G. R.; Wilbur, P. J.

1979-01-01

The discharge chambers of mercury ion thrusters are modelled so the principal effects and processes which govern discharge plasma properties and thruster performance are described. The conservation relations for mass, charge and energy when applied to the Maxwellian electron population in the ion production region yield equations which may be made one-dimensional by the proper choice of coordinates. Solutions to these equations with the appropriate boundary conditions give electron density and temperature profiles which agree reasonably well with measurements. It is then possible to estimate plasma properties from thruster design data and those operating parameters which are directly controllable. By varying the operating parameter inputs to the computer code written to solve these equations, perfromance curves are obtained which agree quite well with measurements.

Synthesis, crystal structures and spectroscopic properties of triazine-based hydrazone derivatives; a comparative experimental-theoretical study.

PubMed

Arshad, Muhammad Nadeem; Bibi, Aisha; Mahmood, Tariq; Asiri, Abdullah M; Ayub, Khurshid

2015-04-03

We report here a comparative theoretical and experimental study of four triazine-based hydrazone derivatives. The hydrazones are synthesized by a three step process from commercially available benzil and thiosemicarbazide. The structures of all compounds were determined by using the UV-Vis., FT-IR, NMR (1H and 13C) spectroscopic techniques and finally confirmed unequivocally by single crystal X-ray diffraction analysis. Experimental geometric parameters and spectroscopic properties of the triazine based hydrazones are compared with those obtained from density functional theory (DFT) studies. The model developed here comprises of geometry optimization at B3LYP/6-31G (d, p) level of DFT. Optimized geometric parameters of all four compounds showed excellent correlations with the results obtained from X-ray diffraction studies. The vibrational spectra show nice correlations with the experimental IR spectra. Moreover, the simulated absorption spectra also agree well with experimental results (within 10-20 nm). The molecular electrostatic potential (MEP) mapped over the entire stabilized geometries of the compounds indicated their chemical reactivates. Furthermore, frontier molecular orbital (electronic properties) and first hyperpolarizability (nonlinear optical response) were also computed at the B3LYP/6-31G (d, p) level of theory.

Development and Parameters of a Non-Self-Similar CME Caused by the Eruption of a Quiescent Prominence

NASA Astrophysics Data System (ADS)

Kuzmenko, I. V.; Grechnev, V. V.

2017-10-01

The eruption of a large quiescent prominence on 17 August 2013 and an associated coronal mass ejection (CME) were observed from different vantage points by the Solar Dynamics Observatory (SDO), the Solar-Terrestrial Relations Observatory (STEREO), and the Solar and Heliospheric Observatory (SOHO). Screening of the quiet Sun by the prominence produced an isolated negative microwave burst. We estimated the parameters of the erupting prominence from a radio absorption model and measured them from 304 Å images. The variations of the parameters as obtained by these two methods are similar and agree within a factor of two. The CME development was studied from the kinematics of the front and different components of the core and their structural changes. The results were verified using movies in which the CME expansion was compensated for according to the measured kinematics. We found that the CME mass (3.6 × 10^{15} g) was mainly supplied by the prominence (≈ 6 × 10^{15} g), while a considerable part drained back. The mass of the coronal-temperature component did not exceed 10^{15} g. The CME was initiated by the erupting prominence, which constituted its core and remained active. The structural and kinematical changes started in the core and propagated outward. The CME structures continued to form during expansion, which did not become self-similar up to 25 R_{⊙}. The aerodynamic drag was insignificant. The core formed during the CME rise to 4 R_{⊙} and possibly beyond. Some of its components were observed to straighten and stretch outward, indicating the transformation of tangled structures of the core into a simpler flux rope, which grew and filled the cavity as the CME expanded.

Optimization of morphological parameters for mitigation pits on rear KDP surface: experiments and numerical modeling.

PubMed

Yang, Hao; Cheng, Jian; Chen, Mingjun; Wang, Jian; Liu, Zhichao; An, Chenhui; Zheng, Yi; Hu, Kehui; Liu, Qi

2017-07-24

In high power laser systems, precision micro-machining is an effective method to mitigate the laser-induced surface damage growth on potassium dihydrogen phosphate (KDP) crystal. Repaired surfaces with smooth spherical and Gaussian contours can alleviate the light field modulation caused by damage site. To obtain the optimal repairing structure parameters, finite element method (FEM) models for simulating the light intensification caused by the mitigation pits on rear KDP surface were established. The light intensity modulation of these repairing profiles was compared by changing the structure parameters. The results indicate the modulation is mainly caused by the mutual interference between the reflected and incident lights on the rear surface. Owing to the total reflection, the light intensity enhancement factors (LIEFs) of the spherical and Gaussian mitigation pits sharply increase when the width-depth ratios are near 5.28 and 3.88, respectively. To achieve the optimal mitigation effect, the width-depth ratios greater than 5.3 and 4.3 should be applied to the spherical and Gaussian repaired contours. Particularly, for the cases of width-depth ratios greater than 5.3, the spherical repaired contour is preferred to achieve lower light intensification. The laser damage test shows that when the width-depth ratios are larger than 5.3, the spherical repaired contour presents higher laser damage resistance than that of Gaussian repaired contour, which agrees well with the simulation results.

The electrosphere of macroscopc ""nuclei"": diffuse emissions in the MeV band from dark antimatter

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

Forbes, Michael Mcneil; Lawson, Kyle; Zhitnitsky, Ariel R

2009-01-01

Using a Thomas-Fermi model, we calculate the structure of the electrosphere of the quark antimatter nuggets postulated to comprise much of the dark matter. This provides a single self-consistent density profile from ultra-rel ativistic densities to the non-relativistic Boltzmann regime. We use this to present a microscopically justified calculation of several properties of the nuggets, including their net charge, and the ratio of MeV to 511 keV emissions from electron annihilation. We find that the calculated parameters agree with previous phenomenological estimates based on the observational supposition that the nuggets are a source of several unexplained diffuse emissions from themore » galaxy. This provides another nontrivial verification of the dark matter proposal. The structure of the electrosphere is quite general and will also be valid at the surface of strange-quark stars, should they exist.« less

Neutral axis determination of full size concrete structures using coda wave measurements

NASA Astrophysics Data System (ADS)

Jiang, Hanwan; Zhan, Hanyu; Zhuang, Chenxu; Jiang, Ruinian

2018-03-01

Coda waves experiencing multiple scattering behaviors are sensitive to weak changes occurring in media. In this paper, a typical four-point bending test with varied external loads is conducted on a 30-meter T-beam that is removed from a bridge after being in service for 15 years, and the coda wave signals are collected with a couple of sources-receivers pairs. Then the observed coda waves at different loads are compared to calculate their relative velocity variations, which are utilized as the parameter to distinct the compression and tensile zones as well as determine the neutral axis position. Without any prior knowledge of the concrete beam, the estimated axis position agrees well with the associated strain gage measurement results, and the zones bearing stress and tension behaviors are indicated. The presented work offers significant potential for Non-Destructive Testing and Evaluation of full-size concrete structures in future work.

Axial Structure of High-Vacuum Planar Magnetron Discharge Space

NASA Astrophysics Data System (ADS)

Miura, Tsutomu

1999-09-01

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

Magnetic behavior study of samarium nitride using density functional theory

NASA Astrophysics Data System (ADS)

Som, Narayan N.; Mankad, Venu H.; Dabhi, Shweta D.; Patel, Anjali; Jha, Prafulla K.

2018-02-01

In this work, the state-of-art density functional theory is employed to study the structural, electronic and magnetic properties of samarium nitride (SmN). We have performed calculation for both ferromagnetic and antiferromagnetic states in rock-salt phase. The calculated results of optimized lattice parameter and magnetic moment agree well with the available experimental and theoretical values. From energy band diagram and electronic density of states, we observe a half-metallic behaviour in FM phase of rock salt SmN in while metallicity in AFM I and AFM III phases. We present and discuss our current understanding of the possible half-metallicity together with the magnetic ordering in SmN. The calculated phonon dispersion curves shows dynamical stability of the considered structures. The phonon density of states and Eliashberg functional have also been analysed to understand the superconductivity in SmN.

Composite rogue waves and modulation instability for the three-coupled Hirota system in an optical fiber

NASA Astrophysics Data System (ADS)

Chai, Han-Peng; Tian, Bo; Chai, Jun; Du, Zhong

2017-10-01

We investigate the three-coupled Hirota system, which is applied to model the long distance communication and ultrafast signal routing systems governing the propagation of light pulses. With the aid of the Darboux dressing transformation, composite rogue wave solutions are derived. Spatial-temporal structures, including the four-petaled structure for the three-coupled Hirota system, are exhibited. We find that the four-petaled rogue waves occur in two of the three components, whereas the eye-shaped rogue wave occurs in the other one. The composite rogue waves can split up into two or three single rogue waves. The corresponding conditions for the occurrence of such phenomena are discussed and presented. We find that the relative position of every single rogue wave is influenced by the ratios of certain parameters. Besides, the linear instability analysis is performed, and our results agree with those from the baseband modulation instability theory.

First-principles investigations on structural, elastic, electronic properties and Debye temperature of orthorhombic Ni3Ta under pressure

NASA Astrophysics Data System (ADS)

Li, Pan; Zhang, Jianxin; Ma, Shiyu; Jin, Huixin; Zhang, Youjian; Zhang, Wenyang

2018-06-01

The structural, elastic, electronic properties and Debye temperature of Ni3Ta under different pressures are investigated using the first-principles method based on density functional theory. Our calculated equilibrium lattice parameters at 0 GPa well agree with the experimental and previous theoretical results. The calculated negative formation enthalpies and elastic constants both indicate that Ni3Ta is stable under different pressures. The bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν are calculated by the Voigt-Reuss-Hill method. The bigger ratio of B/G indicates Ni3Ta is ductile and the pressure can improve the ductility of Ni3Ta. In addition, the results of density of states and the charge density difference show that the stability of Ni3Ta is improved by the increasing pressure. The Debye temperature ΘD calculated from elastic modulus increases along with the pressure.

RNA Thermodynamic Structural Entropy

PubMed Central

Garcia-Martin, Juan Antonio; Clote, Peter

2015-01-01

Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, where free energy parameters are determined from UV absorption experiments. An algorithm to compute the derivational entropy for RNA secondary structures had previously been introduced, using stochastic context free grammars (SCFGs). However, the numerical value of derivational entropy depends heavily on the chosen context free grammar and on the training set used to estimate rule probabilities. Using data from the Rfam database, we determine that both of our thermodynamic methods, which agree in numerical value, are substantially faster than the SCFG method. Thermodynamic structural entropy is much smaller than derivational entropy, and the correlation between length-normalized thermodynamic entropy and derivational entropy is moderately weak to poor. In applications, we plot the structural entropy as a function of temperature for known thermoswitches, such as the repression of heat shock gene expression (ROSE) element, we determine that the correlation between hammerhead ribozyme cleavage activity and total free energy is improved by including an additional free energy term arising from conformational entropy, and we plot the structural entropy of windows of the HIV-1 genome. Our software RNAentropy can compute structural entropy for any user-specified temperature, and supports both the Turner’99 and Turner’04 energy parameters. It follows that RNAentropy is state-of-the-art software to compute RNA secondary structure conformational entropy. Source code is available at https://github.com/clotelab/RNAentropy/; a full web server is available at http://bioinformatics.bc.edu/clotelab/RNAentropy, including source code and ancillary programs. PMID:26555444

RNA Thermodynamic Structural Entropy.

PubMed

Garcia-Martin, Juan Antonio; Clote, Peter

2015-01-01

Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, where free energy parameters are determined from UV absorption experiments. An algorithm to compute the derivational entropy for RNA secondary structures had previously been introduced, using stochastic context free grammars (SCFGs). However, the numerical value of derivational entropy depends heavily on the chosen context free grammar and on the training set used to estimate rule probabilities. Using data from the Rfam database, we determine that both of our thermodynamic methods, which agree in numerical value, are substantially faster than the SCFG method. Thermodynamic structural entropy is much smaller than derivational entropy, and the correlation between length-normalized thermodynamic entropy and derivational entropy is moderately weak to poor. In applications, we plot the structural entropy as a function of temperature for known thermoswitches, such as the repression of heat shock gene expression (ROSE) element, we determine that the correlation between hammerhead ribozyme cleavage activity and total free energy is improved by including an additional free energy term arising from conformational entropy, and we plot the structural entropy of windows of the HIV-1 genome. Our software RNAentropy can compute structural entropy for any user-specified temperature, and supports both the Turner'99 and Turner'04 energy parameters. It follows that RNAentropy is state-of-the-art software to compute RNA secondary structure conformational entropy. Source code is available at https://github.com/clotelab/RNAentropy/; a full web server is available at http://bioinformatics.bc.edu/clotelab/RNAentropy, including source code and ancillary programs.

Web-based objective structured clinical examination with remote standardized patients and Skype: resident experience.

PubMed

Langenau, Erik; Kachur, Elizabeth; Horber, Dot

2014-07-01

Using Skype and remote standardized patients (RSPs), investigators sought to evaluate user acceptance of a web-based objective structured clinical examination (OSCE) among resident physicians. After participating in four web-based clinical encounters addressing pain with RSPs, 59 residents from different training programs, disciplines and geographic locations completed a 52-item questionnaire regarding their experience with Skype and RSPs. Open-ended responses were solicited as well. The majority of participants (97%) agreed or strongly agreed the web-based format was convenient and a practical learning exercise, and 90% agreed or strongly agreed the format was effective in teaching communication skills. Although 93% agreed or strongly agreed they could communicate easily with RSPs using Skype, 80% preferred traditional face-to-face clinical encounters, and 58% reported technical difficulties during the encounters. Open-ended written responses supported survey results. Findings from this study expose challenges with technology and human factors, but positive experiences support the continued investigation of web-based OSCEs as a synchronous e-learning initiative for teaching and assessing doctor-patient communication. Such educational programs are valuable but unlikely to replace face-to-face encounters with patients. This web-based OSCE program provides physician learners with additional opportunity to improve doctor-patient communication. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

NMR spin-rotation relaxation and diffusion of methane

NASA Astrophysics Data System (ADS)

Singer, P. M.; Asthagiri, D.; Chapman, W. G.; Hirasaki, G. J.

2018-05-01

The translational diffusion-coefficient and the spin-rotation contribution to the 1H NMR relaxation rate for methane (CH4) are investigated using MD (molecular dynamics) simulations, over a wide range of densities and temperatures, spanning the liquid, supercritical, and gas phases. The simulated diffusion-coefficients agree well with measurements, without any adjustable parameters in the interpretation of the simulations. A minimization technique is developed to compute the angular velocity for non-rigid spherical molecules, which is used to simulate the autocorrelation function for spin-rotation interactions. With increasing diffusivity, the autocorrelation function shows increasing deviations from the single-exponential decay predicted by the Langevin theory for rigid spheres, and the deviations are quantified using inverse Laplace transforms. The 1H spin-rotation relaxation rate derived from the autocorrelation function using the "kinetic model" agrees well with measurements in the supercritical/gas phase, while the relaxation rate derived using the "diffusion model" agrees well with measurements in the liquid phase. 1H spin-rotation relaxation is shown to dominate over the MD-simulated 1H-1H dipole-dipole relaxation at high diffusivity, while the opposite is found at low diffusivity. At high diffusivity, the simulated spin-rotation correlation time agrees with the kinetic collision time for gases, which is used to derive a new expression for 1H spin-rotation relaxation, without any adjustable parameters.

A united event grand canonical Monte Carlo study of partially doped polyaniline

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

Byshkin, M. S., E-mail: mbyshkin@unisa.it, E-mail: gmilano@unisa.it; Correa, A.; Buonocore, F.

2013-12-28

A Grand Canonical Monte Carlo scheme, based on united events combining protonation/deprotonation and insertion/deletion of HCl molecules is proposed for the generation of polyaniline structures at intermediate doping levels between 0% (PANI EB) and 100% (PANI ES). A procedure based on this scheme and subsequent structure relaxations using molecular dynamics is described and validated. Using the proposed scheme and the corresponding procedure, atomistic models of amorphous PANI-HCl structures were generated and studied at different doping levels. Density, structure factors, and solubility parameters were calculated. Their values agree well with available experimental data. The interactions of HCl with PANI have beenmore » studied and distribution of their energies has been analyzed. The procedure has also been extended to the generation of PANI models including adsorbed water and the effect of inclusion of water molecules on PANI properties has also been modeled and discussed. The protocol described here is general and the proposed United Event Grand Canonical Monte Carlo scheme can be easily extended to similar polymeric materials used in gas sensing and to other systems involving adsorption and chemical reactions steps.« less

Study of intensification zones in a rectangular acoustic cavity

NASA Technical Reports Server (NTRS)

Peretti, Linda F.; Dowell, Earl H.

1992-01-01

The interior acoustic field of a rectangular acoustic cavity, which is excited by the structural vibration of one of its walls, or a portion of the wall, has been studied. Particularly, the spatial variations of sound pressure levels from the peak levels at the boundaries (intensification zones) to the uniform interior are considered. Analytical expressions, which describe the intensification zones, are obtained using the methodology of asymptotic modal analysis. These results agree well with results computed by a discrete summation over all of the modes. The intensification zones were also modeled as a set of oblique waves incident upon a surface. The result for a rigid surface agrees with the asymptotic modal analysis result. In the presence of an absorptive surface, the character of the intensification zone is dramatically changed. The behavior of the acoustic field near an absorptive wall is described by an expression containing the rigid wall result plus additional terms containing impedance information. The important parameter in the intensification zone analysis is the bandwidth to center frequency ratio. The effect of bandwidth is separated from that of center frequency by expanding the expression about the center frequency wave number. The contribution from the bandwidth is second order in bandwidth to center frequency ratio.

Description of the Hexadecapole Deformation Parameter in the sdg Interacting Boson Model

NASA Astrophysics Data System (ADS)

Liu, Yu-xin; Sun, Di; Wang, Jia-jun; Han, Qi-zhi

1998-04-01

The hexadecapole deformation parameter β4 of the rare-earth and actinide nuclei is investigated in the framework of the sdg interacing boson model. An explicit relation between the geometric hexadecapole deformation parameter β4 and the intrinsic deformation parameters epsilon4, epsilon2 are obtained. The deformation parameters β4 of the rare-earths and actinides are determined without any free parameter. The calculated results agree with experimental data well. It also shows that the SU(5) limit of the sdg interacting boson model can describe the β4 systematics as well as the SU(3) limit.

An analytical approach to obtaining JWL parameters from cylinder tests

NASA Astrophysics Data System (ADS)

Sutton, B. D.; Ferguson, J. W.; Hodgson, A. N.

2017-01-01

An analytical method for determining parameters for the JWL Equation of State from cylinder test data is described. This method is applied to four datasets obtained from two 20.3 mm diameter EDC37 cylinder tests. The calculated pressure-relative volume (p-Vr) curves agree with those produced by hydro-code modelling. The average calculated Chapman-Jouguet (CJ) pressure is 38.6 GPa, compared to the model value of 38.3 GPa; the CJ relative volume is 0.729 for both. The analytical pressure-relative volume curves produced agree with the one used in the model out to the commonly reported expansion of 7 relative volumes, as do the predicted energies generated by integrating under the p-Vr curve. The calculated energy is within 1.6% of that predicted by the model.

Coupled carbon-water exchange of the Amazon rain forest, I. Model description, parameterization and sensitivity analysis

NASA Astrophysics Data System (ADS)

Simon, E.; Meixner, F. X.; Ganzeveld, L.; Kesselmeier, J.

2005-04-01

Detailed one-dimensional multilayer biosphere-atmosphere models, also referred to as CANVEG models, are used for more than a decade to describe coupled water-carbon exchange between the terrestrial vegetation and the lower atmosphere. Within the present study, a modified CANVEG scheme is described. A generic parameterization and characterization of biophysical properties of Amazon rain forest canopies is inferred using available field measurements of canopy structure, in-canopy profiles of horizontal wind speed and radiation, canopy albedo, soil heat flux and soil respiration, photosynthetic capacity and leaf nitrogen as well as leaf level enclosure measurements made on sunlit and shaded branches of several Amazonian tree species during the wet and dry season. The sensitivity of calculated canopy energy and CO2 fluxes to the uncertainty of individual parameter values is assessed. In the companion paper, the predicted seasonal exchange of energy, CO2, ozone and isoprene is compared to observations.

A bi-modal distribution of leaf area density with a total leaf area index of 6 is inferred from several observations in Amazonia. Predicted light attenuation within the canopy agrees reasonably well with observations made at different field sites. A comparison of predicted and observed canopy albedo shows a high model sensitivity to the leaf optical parameters for near-infrared short-wave radiation (NIR). The predictions agree much better with observations when the leaf reflectance and transmission coefficients for NIR are reduced by 25-40%. Available vertical distributions of photosynthetic capacity and leaf nitrogen concentration suggest a low but significant light acclimation of the rain forest canopy that scales nearly linearly with accumulated leaf area.

Evaluation of the biochemical leaf model, using the enclosure measurements, showed that recommended parameter values describing the photosynthetic light response, have to be optimized. Otherwise, predicted net assimilation is overestimated by 30-50%. Two stomatal models have been tested, which apply a well established semi-empirical relationship between stomatal conductance and net assimilation. Both models differ in the way they describe the influence of humidity on stomatal response. However, they show a very similar performance within the range of observed environmental conditions. The agreement between predicted and observed stomatal conductance rates is reasonable. In general, the leaf level data suggests seasonal physiological changes, which can be reproduced reasonably well by assuming increased stomatal conductance rates during the wet season, and decreased assimilation rates during the dry season.

The sensitivity of the predicted canopy fluxes of energy and CO2 to the parameterization of canopy structure, the leaf optical parameters, and the scaling of photosynthetic parameters is relatively low (1-12%), with respect to parameter uncertainty. In contrast, modifying leaf model parameters within their uncertainty range results in much larger changes of the predicted canopy net fluxes (5-35%).

Coupled carbon-water exchange of the Amazon rain forest, I. Model description, parameterization and sensitivity analysis

NASA Astrophysics Data System (ADS)

Simon, E.; Meixner, F. X.; Ganzeveld, L.; Kesselmeier, J.

2005-09-01

Detailed one-dimensional multilayer biosphere-atmosphere models, also referred to as CANVEG models, are used for more than a decade to describe coupled water-carbon exchange between the terrestrial vegetation and the lower atmosphere. Within the present study, a modified CANVEG scheme is described. A generic parameterization and characterization of biophysical properties of Amazon rain forest canopies is inferred using available field measurements of canopy structure, in-canopy profiles of horizontal wind speed and radiation, canopy albedo, soil heat flux and soil respiration, photosynthetic capacity and leaf nitrogen as well as leaf level enclosure measurements made on sunlit and shaded branches of several Amazonian tree species during the wet and dry season. The sensitivity of calculated canopy energy and CO2 fluxes to the uncertainty of individual parameter values is assessed. In the companion paper, the predicted seasonal exchange of energy, CO2, ozone and isoprene is compared to observations.

A bi-modal distribution of leaf area density with a total leaf area index of 6 is inferred from several observations in Amazonia. Predicted light attenuation within the canopy agrees reasonably well with observations made at different field sites. A comparison of predicted and observed canopy albedo shows a high model sensitivity to the leaf optical parameters for near-infrared short-wave radiation (NIR). The predictions agree much better with observations when the leaf reflectance and transmission coefficients for NIR are reduced by 25-40%. Available vertical distributions of photosynthetic capacity and leaf nitrogen concentration suggest a low but significant light acclimation of the rain forest canopy that scales nearly linearly with accumulated leaf area.

Evaluation of the biochemical leaf model, using the enclosure measurements, showed that recommended parameter values describing the photosynthetic light response, have to be optimized. Otherwise, predicted net assimilation is overestimated by 30-50%. Two stomatal models have been tested, which apply a well established semi-empirical relationship between stomatal conductance and net assimilation. Both models differ in the way they describe the influence of humidity on stomatal response. However, they show a very similar performance within the range of observed environmental conditions. The agreement between predicted and observed stomatal conductance rates is reasonable. In general, the leaf level data suggests seasonal physiological changes, which can be reproduced reasonably well by assuming increased stomatal conductance rates during the wet season, and decreased assimilation rates during the dry season.

The sensitivity of the predicted canopy fluxes of energy and CO2 to the parameterization of canopy structure, the leaf optical parameters, and the scaling of photosynthetic parameters is relatively low (1-12%), with respect to parameter uncertainty. In contrast, modifying leaf model parameters within their uncertainty range results in much larger changes of the predicted canopy net fluxes (5-35%).

Theory of electronic and spin-orbit proximity effects in graphene on Cu(111)

NASA Astrophysics Data System (ADS)

Frank, Tobias; Gmitra, Martin; Fabian, Jaroslav

2016-04-01

We study orbital and spin-orbit proximity effects in graphene adsorbed to the Cu(111) surface by means of density functional theory (DFT). The proximity effects are caused mainly by the hybridization of graphene π and copper d orbitals. Our electronic structure calculations agree well with the experimentally observed features. We carry out a graphene-Cu(111) distance dependent study to obtain proximity orbital and spin-orbit coupling parameters, by fitting the DFT results to a robust low energy model Hamiltonian. We find a strong distance dependence of the Rashba and intrinsic proximity induced spin-orbit coupling parameters, which are in the meV and hundreds of μ eV range, respectively, for experimentally relevant distances. The Dirac spectrum of graphene also exhibits a proximity orbital gap, of about 20 meV. Furthermore, we find a band inversion within the graphene states accompanied by a reordering of spin and pseudospin states, when graphene is pressed towards copper.

The structural dynamics of the American five-string banjo

NASA Astrophysics Data System (ADS)

Dickey, Joe

2003-11-01

The American five-string banjo is unique among musical instruments in that many significant parameters that effect tone are easily adjusted. This is probably why so many banjo players fiddle with their banjo. The instrument is a combination of canonical vibrating systems (strings, and a circular membrane) and therefore more amenable to analysis and modeling than most other musical instruments (e.g., the violin). Such an analysis is presented here. The model is a harmonically driven string which excites the other strings and a membrane under tension, causing the membrane to radiate sound. Three figures-of-merit, FOMs, are assumed. They are loudness, brightness, and decay of the sound. The effects of a number of parameters on the proposed FOMs are investigated. Among these are the loss factor and tension of the membrane, the mass of the bridge, and the location on the string of the excitation. It is noted that the calculated effects of the changes agree with generally accepted setup practices.

LES of Temporally Evolving Mixing Layers by an Eighth-Order Filter Scheme

NASA Technical Reports Server (NTRS)

Hadjadj, A; Yee, H. C.; Sjogreen, B.

2011-01-01

An eighth-order filter method for a wide range of compressible flow speeds (H.C. Yee and B. Sjogreen, Proceedings of ICOSAHOM09, June 22-26, 2009, Trondheim, Norway) are employed for large eddy simulations (LES) of temporally evolving mixing layers (TML) for different convective Mach numbers (Mc) and Reynolds numbers. The high order filter method is designed for accurate and efficient simulations of shock-free compressible turbulence, turbulence with shocklets and turbulence with strong shocks with minimum tuning of scheme parameters. The value of Mc considered is for the TML range from the quasi-incompressible regime to the highly compressible supersonic regime. The three main characteristics of compressible TML (the self similarity property, compressibility effects and the presence of large-scale structure with shocklets for high Mc) are considered for the LES study. The LES results using the same scheme parameters for all studied cases agree well with experimental results of Barone et al. (2006), and published direct numerical simulations (DNS) work of Rogers & Moser (1994) and Pantano & Sarkar (2002).

Haemodynamics of giant cerebral aneurysm: A comparison between the rigid-wall, one-way and two-way FSI models

NASA Astrophysics Data System (ADS)

Khe, A. K.; Cherevko, A. A.; Chupakhin, A. P.; Bobkova, M. S.; Krivoshapkin, A. L.; Orlov, K. Yu

2016-06-01

In this paper a computer simulation of a blood flow in cerebral vessels with a giant saccular aneurysm at the bifurcation of the basilar artery is performed. The modelling is based on patient-specific clinical data (both flow domain geometry and boundary conditions for the inlets and outlets). The hydrodynamic and mechanical parameters are calculated in the frameworks of three models: rigid-wall assumption, one-way FSI approach, and full (two-way) hydroelastic model. A comparison of the numerical solutions shows that mutual fluid- solid interaction can result in qualitative changes in the structure of the fluid flow. Other characteristics of the flow (pressure, stress, strain and displacement) qualitatively agree with each other in different approaches. However, the quantitative comparison shows that accounting for the flow-vessel interaction, in general, decreases the absolute values of these parameters. Solving of the hydroelasticity problem gives a more detailed solution at a cost of highly increased computational time.

Initiation and structures of gaseous detonation

NASA Astrophysics Data System (ADS)

Vasil'ev, A. A.; Vasiliev, V. A.

2018-03-01

The analysis of the initiation of a detonation wave (DW) and the emergence of a multi-front structure of the DW-front are presented. It is shown that the structure of the DW arises spontaneously at the stage of a strong overdriven of the wave. The hypothesis of the gradual enhancement of small perturbations on an initially smooth initiating blast wave, traditionally used in the numerical simulation of multi-front detonation, does not agree with the experimental data. The instability of the DW is due to the chemical energy release of the combustible mixture Q. A technique for determining the Q-value of mixture was proposed, based on reconstruction of the trajectory of the expanding wave from the position of the strong explosion model. The wave trajectory at the critical initiation of a multifront detonation in a combustible mixture is compared with the trajectory of an explosive wave from the same initiator in an inert mixture whose gas-dynamic parameters are equivalent to the parameters of the combustible mixture. The energy release of a mixture is defined as the difference in the joint energy release of the initiator and the fuel mixture during the critical initiation and energy release of the initiator when the blast wave is excited in an inert mixture. Observable deviations of the experimental profile of Q from existing model representations were found.

Structure, internal mobility, and spectrum of the ammonia dimer: Calculation of the vibration-rotation-tunneling states

NASA Astrophysics Data System (ADS)

Olthof, E. H. T.; van der Avoird, A.; Wormer, P. E. S.

1994-11-01

We have obtained a potential for (NH3)2 by calculating the six-dimensional vibra- tion-rotation-tunneling (VRT) states from a model potential with some variable parameters, and adjusting some calculated transition frequencies to the observed far-infrared spectrum. The equilibrium geometry is strongly bent away from a linear hydrogen bonded structure. Equivalent minima with the proton donor and acceptor interchanged are separated by a barrier of only 7 cm-1. The barriers to rotation of the monomers about their C3 axes are much higher. The VRT levels from this potential agree to about 0.25 cm-1 with all far-infrared frequencies of (NH3)2 observed for K=0, ‖K‖=1, and ‖K‖=2 and for all the symmetry species: Ai=ortho-ortho, Ei=para-para, and G=ortho-para. Moreover, the dipole moments and the nuclear quadrupole splittings agree well with the values that are observed for the G states. The potential has been explicitly transformed to the center-of-mass coordinates of (ND3)2 and used to study the effects of the deuteration on the VRT states. The observed decrease of the dipole moment and the (small) changes in the nuclear quadrupole splittings are well reproduced. It follows from our calculations that the ammonia dimer is highly nonrigid and that vibrational averaging effects are essential. Seemingly contradictory effects of this averaging on its properties are the consequence of the different hindered rotor behavior of ortho and para monomers.

Solar proton exposure of an ICRU sphere within a complex structure Part I: Combinatorial geometry.

PubMed

Wilson, John W; Slaba, Tony C; Badavi, Francis F; Reddell, Brandon D; Bahadori, Amir A

2016-06-01

The 3DHZETRN code, with improved neutron and light ion (Z≤2) transport procedures, was recently developed and compared to Monte Carlo (MC) simulations using simplified spherical geometries. It was shown that 3DHZETRN agrees with the MC codes to the extent they agree with each other. In the present report, the 3DHZETRN code is extended to enable analysis in general combinatorial geometry. A more complex shielding structure with internal parts surrounding a tissue sphere is considered and compared against MC simulations. It is shown that even in the more complex geometry, 3DHZETRN agrees well with the MC codes and maintains a high degree of computational efficiency. Published by Elsevier Ltd.

Magnetic and transport properties of Ce 6MnSb 15

NASA Astrophysics Data System (ADS)

Godart, Claude; Rogl, Peter; Alleno, Eric; Gonçalves, António P.; Rouleau, Olivier

2006-05-01

In our effort to look for new Ce/Yb-based compounds with large unit cell, we studied Ce 6MnSb 15. Rietveld refinements of X-ray powder diffraction confirm that the material crystallizes in orthorhombic structure La 6MnSb 15-type, Imm2 space group, with 2 Ce sites (8e and 4d) and lattice parameters a=15.1643 Å, b=19.3875 Å and c=4.2794 Å, which closely agree with those already published. Magnetic susceptibility results show a paramagnetic behavior and no magnetic order down to 2 K in contrast to antiferromagnetic order previously reported at 7 K. Resistivity shows a metallic behavior and the Seebeck coefficient is very low, typically -2 μV/K.

Predicting Flory-Huggins χ from Simulations

NASA Astrophysics Data System (ADS)

Zhang, Wenlin; Gomez, Enrique D.; Milner, Scott T.

2017-07-01

We introduce a method, based on a novel thermodynamic integration scheme, to extract the Flory-Huggins χ parameter as small as 10-3k T for polymer blends from molecular dynamics (MD) simulations. We obtain χ for the archetypical coarse-grained model of nonpolar polymer blends: flexible bead-spring chains with different Lennard-Jones interactions between A and B monomers. Using these χ values and a lattice version of self-consistent field theory (SCFT), we predict the shape of planar interfaces for phase-separated binary blends. Our SCFT results agree with MD simulations, validating both the predicted χ values and our thermodynamic integration method. Combined with atomistic simulations, our method can be applied to predict χ for new polymers from their chemical structures.

Evaluation of scintillometery measurements of fluxes of momentum and sensible heat in the roughness sublayer

NASA Astrophysics Data System (ADS)

Sugawara, Hirofumi; Inagaki, Atsushi; Roth, Matthias; Kanda, Manabu

2016-11-01

Scintillometer measurements of turbulent fluxes of momentum and sensible heat in the roughness sublayer over a regular array of cubes in an outdoor environment were tested with direct measurement from sonic anemometers. The dissipation rate, ɛ, and temperature structure parameter, C T 2 , obtained from the scintillometer agreed well with those from four sonic anemometers located along the scintillometer path. The fluxes measured by the scintillometer also corresponded well to those from the line-averaged eddy covariance approach, although this agreement was greatly influenced by the choice of the zero-plane displacement length and the form of the similarity function used in the scintillometer software. A guide for choosing the appropriate similarity function for the urban roughness sublayer is proposed.

Electrical characteristics of rocks in fractured and caved reservoirs

NASA Astrophysics Data System (ADS)

Tang, Tianzhi; Lu, Tao; Zhang, Haining; Jiang, Liming; Liu, Tangyan; Meng, He; Wang, Feifei

2017-12-01

The conductive paths formed by fractures and cave in complex reservoirs differ from those formed by pores and throats in clastic rocks. In this paper, a new formation model based on fractured and caved reservoirs is established, and the electrical characteristics of rocks are analyzed with different pore structures using resistance law to understand their effects on rock resistivity. The ratio of fracture width to cave radius (C e value) and fracture dip are employed to depict pore structure in this model. Our research shows that the electrical characteristics of rocks in fractured and caved reservoirs are strongly affected by pore structure and porous fluid distribution. Although the rock electrical properties associated with simple pore structure agree well with Archie formulae, the relationships between F and φ or between I and S w , in more complicated pore structures, are nonlinear in double logarithmic coordinates. The parameters in Archie formulae are not constant and they depend on porosity and fluid saturation. Our calculations suggest that the inclined fracture may lead to resistivity anisotropy in the formation. The bigger dip the inclining fracture has, the more anisotropy the formation resistivity has. All of these studies own practical sense for the evaluation of oil saturation using resistivity logging data.

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

Zarkevich, Nikolai A; Johnson, Duane D

Nitinol (NiTi), the most widely used shape-memory alloy, exhibits an austenite phase that has yet to be identified. The usually assumed austenitic structure is cubic B2, which has imaginary phonon modes, hence it is unstable. We suggest a stable austenitic structure that “on average” has B2 symmetry (observed by x-ray and neutron diffraction), but it exhibits finite atomic displacements from the ideal B2 sites. The proposed structure has a phonon spectrum that agrees with that from neutron scattering, has diffraction spectra in agreement with x-ray diffraction, and has an energy relative to the ground state that agrees with calorimetry data.

Chemical and nanometer-scale structure of kerogen and its change during thermal maturation investigated by advanced solid-state 13C NMR spectroscopy

USGS Publications Warehouse

Mao, J.; Fang, X.; Lan, Y.; Schimmelmann, A.; Mastalerz, Maria; Xu, L.; Schmidt-Rohr, K.

2010-01-01

We have used advanced and quantitative solid-state nuclear magnetic resonance (NMR) techniques to investigate structural changes in a series of type II kerogen samples from the New Albany Shale across a range of maturity (vitrinite reflectance R0 from 0.29% to 1.27%). Specific functional groups such as CH3, CH2, alkyl CH, aromatic CH, aromatic C-O, and other nonprotonated aromatics, as well as "oil prone" and "gas prone" carbons, have been quantified by 13C NMR; atomic H/C and O/C ratios calculated from the NMR data agree with elemental analysis. Relationships between NMR structural parameters and vitrinite reflectance, a proxy for thermal maturity, were evaluated. The aromatic cluster size is probed in terms of the fraction of aromatic carbons that are protonated (???30%) and the average distance of aromatic C from the nearest protons in long-range H-C dephasing, both of which do not increase much with maturation, in spite of a great increase in aromaticity. The aromatic clusters in the most mature sample consist of ???30 carbons, and of ???20 carbons in the least mature samples. Proof of many links between alkyl chains and aromatic rings is provided by short-range and long-range 1H-13C correlation NMR. The alkyl segments provide most H in the samples; even at a carbon aromaticity of 83%, the fraction of aromatic H is only 38%. While aromaticity increases with thermal maturity, most other NMR structural parameters, including the aromatic C-O fractions, decrease. Aromaticity is confirmed as an excellent NMR structural parameter for assessing thermal maturity. In this series of samples, thermal maturation mostly increases aromaticity by reducing the length of the alkyl chains attached to the aromatic cores, not by pronounced growth of the size of the fused aromatic ring clusters. ?? 2010 Elsevier Ltd. All rights reserved.

Demonstration of Aerosol Property Profiling by Multi-wavelength Lidar Under Varying Relative Humidity Conditions

NASA Technical Reports Server (NTRS)

Whiteman, D.N.; Veselovskii, I.; Kolgotin, A.; Korenskii, M.; Andrews, E.

2008-01-01

The feasibility of using a multi-wavelength Mie-Raman lidar based on a tripled Nd:YAG laser for profiling aerosol physical parameters in the planetary boundary layer (PBL) under varying conditions of relative humidity (RH) is studied. The lidar quantifies three aerosol backscattering and two extinction coefficients and from these optical data the particle parameters such as concentration, size and complex refractive index are retrieved through inversion with regularization. The column-integrated, lidar-derived parameters are compared with results from the AERONET sun photometer. The lidar and sun photometer agree well in the characterization of the fine mode parameters, however the lidar shows less sensitivity to coarse mode. The lidar results reveal a strong dependence of particle properties on RH. The height regions with enhanced RH are characterized by an increase of backscattering and extinction coefficient and a decrease in the Angstrom exponent coinciding with an increase in the particle size. We present data selection techniques useful for selecting cases that can support the calculation of hygroscopic growth parameters using lidar. Hygroscopic growth factors calculated using these techniques agree with expectations despite the lack of co-located radiosonde data. Despite this limitation, the results demonstrate the potential of multi-wavelength Raman lidar technique for study of aerosol humidification process.

Perceptions of Public Relations Education.

ERIC Educational Resources Information Center

Stacks, Don W.; Botan, Carl; Turk, Judy VanSlyke

1999-01-01

Surveys 258 public-relations educators and practitioners, finding they agree that public-relations education is on track; that systematic assessment is an important feature of public-relations education; and that they agreed on how public-relations education should be structured, and demonstrated a high degree of similarity in their preferences…

OESbathy version 1.0: a method for reconstructing ocean bathymetry with generalized continental shelf-slope-rise structures

NASA Astrophysics Data System (ADS)

Goswami, A.; Olson, P. L.; Hinnov, L. A.; Gnanadesikan, A.

2015-09-01

We present a method for reconstructing global ocean bathymetry that combines a standard plate cooling model for the oceanic lithosphere based on the age of the oceanic crust, global oceanic sediment thicknesses, plus generalized shelf-slope-rise structures calibrated at modern active and passive continental margins. Our motivation is to develop a methodology for reconstructing ocean bathymetry in the geologic past that includes heterogeneous continental margins in addition to abyssal ocean floor. First, the plate cooling model is applied to maps of ocean crustal age to calculate depth to basement. To the depth to basement we add an isostatically adjusted, multicomponent sediment layer constrained by sediment thickness in the modern oceans and marginal seas. A three-parameter continental shelf-slope-rise structure completes the bathymetry reconstruction, extending from the ocean crust to the coastlines. Parameters of the shelf-slope-rise structures at active and passive margins are determined from modern ocean bathymetry at locations where a complete history of seafloor spreading is preserved. This includes the coastal regions of the North, South, and central Atlantic, the Southern Ocean between Australia and Antarctica, and the Pacific Ocean off the west coast of South America. The final products are global maps at 0.1° × 0.1° resolution of depth to basement, ocean bathymetry with an isostatically adjusted multicomponent sediment layer, and ocean bathymetry with reconstructed continental shelf-slope-rise structures. Our reconstructed bathymetry agrees with the measured ETOPO1 bathymetry at most passive margins, including the east coast of North America, north coast of the Arabian Sea, and northeast and southeast coasts of South America. There is disagreement at margins with anomalous continental shelf-slope-rise structures, such as around the Arctic Ocean, the Falkland Islands, and Indonesia.

Quality assessment of osteoporosis clinical practice guidelines for physical activity and safe movement: an AGREE II appraisal.

PubMed

Armstrong, James Jacob; Rodrigues, Isabel Braganca; Wasiuta, Tom; MacDermid, Joy C

2016-01-01

Many osteoporosis clinical practice guidelines are published, and the extent to which physical activity and safe movement is addressed varies. To better inform clinical decision-making, a quality assessment and structured analysis of recommendations was undertaken. Guideline quality varied substantially, and improvement is necessary in physical activity and safe movement recommendations. The purpose of the present study is to survey available osteoporosis clinical practice guidelines (CPGs) containing physical activity and safe movement recommendations in order to assess the methodological quality with which they were developed. An analysis of the various physical activity and safe movement recommendations was conducted to determine variability between CPGs. An online literature search revealed 19 CPGs meeting our inclusion criteria. Three independent scorers evaluated CPG quality using the Appraisal of Guidelines for Research and Evaluation version II (AGREE II) instrument. Two separate individuals used a standard table to extract relevant recommendations. Intra-reviewer AGREE II score agreement ranged from fair to good (intra-class correlation coefficient (ICC) = 0.34 to 0.65). The quality of the 19 included CPGs was variable (AGREE sub-scores: 14 to 100%). CPGs scored higher in the "scope and purpose" and "clarity of presentation" domains. They scored the lowest in "applicability" and "editorial independence." Four CPGs were classified as high quality, ten average quality, and five low quality. Most CPGs recommended weight-bearing, muscle-strengthening, and resistance exercises. Information on exercise dosage, progression, and contraindications was often absent. Immobility and movements involving spinal flexion and/or torsion were discouraged. There were several high-quality CPGs; however, variability in quality and lack of specific parameters for implementation necessitates caution and critical examination by readers. CPG development groups should pay special attention to the clinical applicability of their CPGs as well as fully disclosing conflicts of interest. CPGs were in general an agreement regarding safe physical activity and safe movement recommendations. However, recommendations were often vague and the more specific recommendations were inconsistent between CPGs.

Upper bounds on sequential decoding performance parameters

NASA Technical Reports Server (NTRS)

Jelinek, F.

1974-01-01

This paper presents the best obtainable random coding and expurgated upper bounds on the probabilities of undetectable error, of t-order failure (advance to depth t into an incorrect subset), and of likelihood rise in the incorrect subset, applicable to sequential decoding when the metric bias G is arbitrary. Upper bounds on the Pareto exponent are also presented. The G-values optimizing each of the parameters of interest are determined, and are shown to lie in intervals that in general have nonzero widths. The G-optimal expurgated bound on undetectable error is shown to agree with that for maximum likelihood decoding of convolutional codes, and that on failure agrees with the block code expurgated bound. Included are curves evaluating the bounds for interesting choices of G and SNR for a binary-input quantized-output Gaussian additive noise channel.

Wind loading analysis and strategy for deflection reduction on HET wide field upgrade

NASA Astrophysics Data System (ADS)

South, Brian J.; Soukup, Ian M.; Worthington, Michael S.; Zierer, Joseph J.; Booth, John A.; Good, John M.

2010-07-01

Wind loading can be a detrimental source of vibration and deflection for any large terrestrial optical telescope. The Hobby-Eberly Telescope* (HET) in the Davis Mountains of West Texas is undergoing a Wide Field Upgrade (WFU) in support of the Dark Energy Experiment (HETDEX) that will greatly increase the size of the instrumentation subjected to operating wind speeds of up to 20.1 m/s (45 mph). A non-trivial consideration for this telescope (or others) is to quantify the wind loads and resulting deflections of telescope structures induced under normal operating conditions so that appropriate design changes can be made. A quasi-static computational fluid dynamics (CFD) model was generated using wind speeds collected on-site as inputs to characterize dynamic wind forces on telescope structures under various conditions. The CFD model was refined until predicted wind speed and direction inside the dome agreed with experimental data. The dynamic wind forces were then used in static loading analysis to determine maximum deflections under typical operating conditions. This approach also allows for exploration of operating parameters without impact to the observation schedule of the telescope. With optimum combinations of parameters (i.e. dome orientation, tracker position, and louver deployment), deflections due to current wind conditions can be significantly reduced. Furthermore, the upper limit for operating wind speed could be increased, provided these parameters are monitored closely. This translates into increased image quality and observing time.

On Designing Construct Driven Situational Judgment Tests: Some Preliminary Recommendations

ERIC Educational Resources Information Center

Guenole, Nigel; Chernyshenko, Oleksandr S.; Weekly, Jeff

2017-01-01

Situational judgment tests (SJTs) are widely agreed to be a measurement technique. It is also widely agreed that SJTs are a questionable methodological choice for measurement of psychological constructs, such as behavioral competencies, due to a lack of evidence supporting appropriate factor structures and high internal consistencies.…

Polite Plurals and Predicate Agreement

ERIC Educational Resources Information Center

Comrie, Bernard

1975-01-01

Data from a number of language (Slavic, Romance, Modern Greek) concerning predicate agreement with the polite plural (semantically singular, but plural in surface structure) suggest that more verb-like predicates tend to agree with the surface subject, while more noun-like predicates tend to agree with the underlying subject. (Author/KM)

Responses of squirrel monkeys to their experimentally modified mobbing calls

NASA Astrophysics Data System (ADS)

Fichtel, Claudia; Hammerschmidt, Kurt

2003-05-01

Previous acoustic analyses suggested emotion-correlated changes in the acoustic structure of squirrel monkey (Saimiri sciureus) vocalizations. Specifically, calls given in aversive contexts were characterized by an upward shift in frequencies, often accompanied by an increase in amplitude. In order to test whether changes in frequencies or amplitude are indeed relevant for conspecific listeners, playback experiments were conducted in which either frequencies or amplitude of mobbing calls were modified. Latency and first orienting response were measured in playback experiments with six adult squirrel monkeys. After broadcasting yaps with increased frequencies or amplitude, squirrel monkeys showed a longer orienting response towards the speaker than after the corresponding control stimuli. Furthermore, after broadcasting yaps with decreased frequencies or amplitude, squirrel monkeys showed a shorter orienting response towards the speaker than after the corresponding manipulated calls with higher frequencies or amplitude. These results suggest that changes in frequencies or amplitude were perceived by squirrel monkeys, indicating that the relationship between call structure and the underlying affective state of the caller agreed with the listener's assessment of the calls. However, a simultaneous increase in frequencies and amplitude did not lead to an enhanced response, compared to each single parameter. Thus, from the receiver's perspective, both call parameters may mutually replace each other.

Compression-recovery model of absorptive glass mat (AGM) separator guided by X-ray micro-computed tomography analysis

NASA Astrophysics Data System (ADS)

Kameswara Rao, P. V.; Rawal, Amit; Kumar, Vijay; Rajput, Krishn Gopal

2017-10-01

Absorptive glass mat (AGM) separators play a key role in enhancing the cycle life of the valve regulated lead acid (VRLA) batteries by maintaining the elastic characteristics under a defined level of compression force with the plates of the electrodes. Inevitably, there are inherent challenges to maintain the required level of compression characteristics of AGM separators during the charge and discharge of the battery. Herein, we report a three-dimensional (3D) analytical model for predicting the compression-recovery behavior of AGM separators by formulating a direct relationship with the constituent fiber and structural parameters. The analytical model of compression-recovery behavior of AGM separators has successfully included the fiber slippage criterion and internal friction losses. The presented work uses, for the first time, 3D data of fiber orientation from X-ray micro-computed tomography, for predicting the compression-recovery behavior of AGM separators. A comparison has been made between the theoretical and experimental results of compression-recovery behavior of AGM samples with defined fiber orientation characteristics. In general, the theory agreed reasonably well with the experimental results of AGM samples in both dry and wet states. Through theoretical modeling, fiber volume fraction was established as one of the key structural parameters that modulates the compression hysteresis of an AGM separator.

Application of ground-penetrating radar technique to evaluate the waterfront location in hardened concrete

NASA Astrophysics Data System (ADS)

Rodríguez-Abad, Isabel; Klysz, Gilles; Martínez-Sala, Rosa; Balayssac, Jean Paul; Mené-Aparicio, Jesús

2016-12-01

The long-term performance of concrete structures is directly tied to two factors: concrete durability and strength. When assessing the durability of concrete structures, the study of the water penetration is paramount, because almost all reactions like corrosion, alkali-silica, sulfate, etc., which produce their deterioration, require the presence of water. Ground-penetrating radar (GPR) has shown to be very sensitive to water variations. On this basis, the objective of this experimental study is, firstly, to analyze the correlation between the water penetration depth in concrete samples and the GPR wave parameters. To do this, the samples were immersed into water for different time intervals and the wave parameters were obtained from signals registered when the antenna was placed on the immersed surface of the samples. Secondly, a procedure has been developed to be able to determine, from those signals, the reliability in the detection and location of waterfront depths. The results have revealed that GPR may have an enormous potential in this field, because excellent agreements were found between the correlated variables. In addition, when comparing the waterfront depths calculated from GPR measurements and those visually registered after breaking the samples, we observed that they totally agreed when the waterfront was more than 4 cm depth.

Adaptation of model proteins from cold to hot environments involves continuous and small adjustments of average parameters related to amino acid composition.

PubMed

De Vendittis, Emmanuele; Castellano, Immacolata; Cotugno, Roberta; Ruocco, Maria Rosaria; Raimo, Gennaro; Masullo, Mariorosario

2008-01-07

The growth temperature adaptation of six model proteins has been studied in 42 microorganisms belonging to eubacterial and archaeal kingdoms, covering optimum growth temperatures from 7 to 103 degrees C. The selected proteins include three elongation factors involved in translation, the enzymes glyceraldehyde-3-phosphate dehydrogenase and superoxide dismutase, the cell division protein FtsZ. The common strategy of protein adaptation from cold to hot environments implies the occurrence of small changes in the amino acid composition, without altering the overall structure of the macromolecule. These continuous adjustments were investigated through parameters related to the amino acid composition of each protein. The average value per residue of mass, volume and accessible surface area allowed an evaluation of the usage of bulky residues, whereas the average hydrophobicity reflected that of hydrophobic residues. The specific proportion of bulky and hydrophobic residues in each protein almost linearly increased with the temperature of the host microorganism. This finding agrees with the structural and functional properties exhibited by proteins in differently adapted sources, thus explaining the great compactness or the high flexibility exhibited by (hyper)thermophilic or psychrophilic proteins, respectively. Indeed, heat-adapted proteins incline toward the usage of heavier-size and more hydrophobic residues with respect to mesophiles, whereas the cold-adapted macromolecules show the opposite behavior with a certain preference for smaller-size and less hydrophobic residues. An investigation on the different increase of bulky residues along with the growth temperature observed in the six model proteins suggests the relevance of the possible different role and/or structure organization played by protein domains. The significance of the linear correlations between growth temperature and parameters related to the amino acid composition improved when the analysis was collectively carried out on all model proteins.

Swarm intelligence application for optimization of CO2 diffusivity in polystyrene-b-polybutadiene-b-polystyrene (SEBS) foaming

NASA Astrophysics Data System (ADS)

Sharudin, Rahida Wati; Ajib, Norshawalina Muhamad; Yusoff, Marina; Ahmad, Mohd Aizad

2017-12-01

Thermoplastic elastomer SEBS foams were prepared by using carbon dioxide (CO2) as a blowing agent and the process is classified as physical foaming method. During the foaming process, the diffusivity of CO2 need to be controlled since it is one of the parameter that will affect the final cellular structure of the foam. Conventionally, the rate of CO2 diffusion was measured experimentally by using a highly sensitive device called magnetic suspension balance (MSB). Besides, this expensive MSB machine is not easily available and measurement of CO2 diffusivity is quite complicated as well as time consuming process. Thus, to overcome these limitations, a computational method was introduced. Particle Swarm Optimization (PSO) is a part of Swarm Intelligence system which acts as a beneficial optimization tool where it can solve most of nonlinear complications. PSO model was developed for predicting the optimum foaming temperature and CO2 diffusion rate in SEBS foam. Results obtained by PSO model are compared with experimental results for CO2 diffusivity at various foaming temperature. It is shown that predicted optimum foaming temperature at 154.6 °C was not represented the best temperature for foaming as the cellular structure of SEBS foamed at corresponding temperature consisted pores with unstable dimension and the structure was not visibly perceived due to foam shrinkage. The predictions were not agreed well with experimental result when single parameter of CO2 diffusivity is considered in PSO model because it is not the only factor that affected the controllability of foam shrinkage. The modification on the PSO model by considering CO2 solubility and rigidity of SEBS as additional parameters needs to be done for obtaining the optimum temperature for SEBS foaming. Hence stable SEBS foam could be prepared.

Analysis of Radiation Effects in Silicon using Kinetic Monte Carlo Methods

DOE PAGES

Hehr, Brian Douglas

2014-11-25

The transient degradation of semiconductor device performance under irradiation has long been an issue of concern. Neutron irradiation can instigate the formation of quasi-stable defect structures, thereby introducing new energy levels into the bandgap that alter carrier lifetimes and give rise to such phenomena as gain degradation in bipolar junction transistors. Normally, the initial defect formation phase is followed by a recovery phase in which defect-defect or defect-dopant interactions modify the characteristics of the damaged structure. A kinetic Monte Carlo (KMC) code has been developed to model both thermal and carrier injection annealing of initial defect structures in semiconductor materials.more » The code is employed to investigate annealing in electron-irradiated, p-type silicon as well as the recovery of base current in silicon transistors bombarded with neutrons at the Los Alamos Neutron Science Center (LANSCE) “Blue Room” facility. Our results reveal that KMC calculations agree well with these experiments once adjustments are made, within the appropriate uncertainty bounds, to some of the sensitive defect parameters.« less

Military Return to Duty and Civilian Return to Work Factors Following Burns With Focus on the Hand and Literature Review

DTIC Science & Technology

2008-10-01

the three parameters of skin graft - ing, treatment time and presence of a face burn where all reports agree as to the influence of each one of these...cluding the presence of hand burns. Of the studies that agree on factor influence, five document that skin grafting had a significant effect on...stepwise multiple regression analysis, Helm et al determined TBSA to be the stron- gest predictor of RTW followed equally by skin graft - ing and hand burn

Noise parameter estimation for poisson corrupted images using variance stabilization transforms.

PubMed

Jin, Xiaodan; Xu, Zhenyu; Hirakawa, Keigo

2014-03-01

Noise is present in all images captured by real-world image sensors. Poisson distribution is said to model the stochastic nature of the photon arrival process and agrees with the distribution of measured pixel values. We propose a method for estimating unknown noise parameters from Poisson corrupted images using properties of variance stabilization. With a significantly lower computational complexity and improved stability, the proposed estimation technique yields noise parameters that are comparable in accuracy to the state-of-art methods.

Theoretical investigation of the structural stabilities, optoelectronic properties and thermodynamic characteristics of GaPxSb1-x ternary alloys

NASA Astrophysics Data System (ADS)

Oumelaz, F.; Nemiri, O.; Boumaza, A.; Ghemid, S.; Meradji, H.; Bin Omran, S.; El Haj Hassan, F.; Rai, D. P.; Khenata, R.

2018-06-01

In this theoretical study, we have investigated the structural, phase transition, electronic, thermodynamic and optical properties of GaPxSb1-x ternary alloys. Our calculations are performed with the WIEN2k code based on density functional theory using the full-potential linearized augmented plane wave method. For the electron exchange-correlation potential, a generalized gradient approximation within Wu-Cohen scheme is considered. The recently developed Tran-Blaha modified Becke-Johnson potential has also been used to improve the underestimated band gap. The structural properties, including the lattice constants, the bulk moduli and their pressure derivatives are in very good agreement with the available experimental data and theoretical results. Several structural phase transitions were studied here to establish the stable structure and to predict the phase transition under hydrostatic pressure. The computed transition pressure (Pt) of the material of our interest from the zinc blende (B3) to the rock salt (B1) phase has been determined and found to agree well with the experimental and theoretical data. The calculated band structure shows that GaSb binary compound and the ternary alloys are direct band gap semiconductors. Optical parameters such as the dielectric constants and the refractive indices are calculated and analyzed. The thermodynamic results are also interpreted and analyzed.

Exploring glycogen biosynthesis through Monte Carlo simulation.

PubMed

Zhang, Peng; Nada, Sharif S; Tan, Xinle; Deng, Bin; Sullivan, Mitchell A; Gilbert, Robert G

2018-05-08

Glycogen, a complex branched polymer of glucose (average chain length ~10 monomer units), is the blood-sugar reservoir in humans and other animals. Certain aspects of its molecular structure relevant to its biological functions are currently unamenable to experimental exploration. Knowledge of these is needed to develop future models for quantitative data-fitting to obtain mechanistic understanding of the biosynthetic processes that give rise to glycogen structure. Monte Carlo simulations of the biosynthesis of this structure with realistic macromolecular parameters reveal how chain growth and stoppage (the latter assumed to be through both the action of glycogen branching enzyme and other degradative enzymes, and by hindrance) control structural features. The simulated chain-length, pair-distance and radial density distributions agree semi-quantitatively with the limited available data. The simulations indicate that a steady state in molecular structure and size is rapidly obtained, that molecular density reaches a maximum near the center of the particle (not at the periphery, as is the case with dendrimers), and that particle size is controlled by both enzyme activity and hindrance. This knowledge will aid in the understanding of diabetes (loss of blood-sugar control), which has been found to involve subtle differences in glycogen molecular structure. Copyright © 2018 Elsevier B.V. All rights reserved.

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

NASA Astrophysics Data System (ADS)

Smirnov, N. A.

2017-03-01

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

Structural, vibrational, and quasiparticle band structure of 1,1-diamino-2,2-dinitroethelene from ab initio calculations

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

Appalakondaiah, S.; Vaitheeswaran, G., E-mail: gvaithee@gmail.com; Lebègue, S.

The effects of pressure on the structural and vibrational properties of the layered molecular crystal 1,1-diamino-2,2-dinitroethelene (FOX-7) are explored by first principles calculations. We observe significant changes in the calculated structural properties with different corrections for treating van der Waals interactions to Density Functional Theory (DFT), as compared with standard DFT functionals. In particular, the calculated ground state lattice parameters, volume and bulk modulus obtained with Grimme's scheme, are found to agree well with experiments. The calculated vibrational frequencies demonstrate the dependence of the intra and inter-molecular interactions on FOX-7 under pressure. In addition, we also found a significant incrementmore » in the N–H...O hydrogen bond strength under compression. This is explained by the change in bond lengths between nitrogen, hydrogen, and oxygen atoms, as well as calculated IR spectra under pressure. Finally, the computed band gap is about 2.3 eV with generalized gradient approximation, and is enhanced to 5.1 eV with the GW approximation, which reveals the importance of performing quasiparticle calculations in high energy density materials.« less

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

PubMed

Smirnov, N A

2017-03-15

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

The f ( R ) halo mass function in the cosmic web

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

Braun-Bates, F. von; Winther, H.A.; Alonso, D.

An important indicator of modified gravity is the effect of the local environment on halo properties. This paper examines the influence of the local tidal structure on the halo mass function, the halo orientation, spin and the concentration-mass relation. We use the excursion set formalism to produce a halo mass function conditional on large-scale structure. Our simple model agrees well with simulations on large scales at which the density field is linear or weakly non-linear. Beyond this, our principal result is that f ( R ) does affect halo abundances, the halo spin parameter and the concentration-mass relationship in anmore » environment-independent way, whereas we find no appreciable deviation from \\text(ΛCDM) for the mass function with fixed environment density, nor the alignment of the orientation and spin vectors of the halo to the eigenvectors of the local cosmic web. There is a general trend for greater deviation from \\text(ΛCDM) in underdense environments and for high-mass haloes, as expected from chameleon screening.« less

Simulation of FRET dyes allows quantitative comparison against experimental data

NASA Astrophysics Data System (ADS)

Reinartz, Ines; Sinner, Claude; Nettels, Daniel; Stucki-Buchli, Brigitte; Stockmar, Florian; Panek, Pawel T.; Jacob, Christoph R.; Nienhaus, Gerd Ulrich; Schuler, Benjamin; Schug, Alexander

2018-03-01

Fully understanding biomolecular function requires detailed insight into the systems' structural dynamics. Powerful experimental techniques such as single molecule Förster Resonance Energy Transfer (FRET) provide access to such dynamic information yet have to be carefully interpreted. Molecular simulations can complement these experiments but typically face limits in accessing slow time scales and large or unstructured systems. Here, we introduce a coarse-grained simulation technique that tackles these challenges. While requiring only few parameters, we maintain full protein flexibility and include all heavy atoms of proteins, linkers, and dyes. We are able to sufficiently reduce computational demands to simulate large or heterogeneous structural dynamics and ensembles on slow time scales found in, e.g., protein folding. The simulations allow for calculating FRET efficiencies which quantitatively agree with experimentally determined values. By providing atomically resolved trajectories, this work supports the planning and microscopic interpretation of experiments. Overall, these results highlight how simulations and experiments can complement each other leading to new insights into biomolecular dynamics and function.

Experimental and theoretical study on the structure and vibrational spectra of β-2-aminopyridinium dihydrogenphosphate

NASA Astrophysics Data System (ADS)

Çırak, Çağrı; Demir, Selçuk; Ucun, Fatih; Çubuk, Osman

2011-08-01

Experimental and theoretical vibrational spectra of β-2-aminopyridinium dihydrogenphosphate (β-2APDP) have been investigated. The FT-IR spectrum of β-2APDP was recorded in the region 4000-400 cm -1. The optimized molecular structure and theoretical vibrational frequencies of β-2APDP have been investigated using ab initio Hartree-Fock (HF) and density functional B3LYP method with 6-311++G(d,p) basis set. The optimized geometric parameters (bond lengths and bond angles) and theoretical frequencies have been compared with the corresponding experimental data and it is found that they agree well with each other. All the assignments of the theoretical frequencies were performed by potential energy distributions using VEDA 4 program. Furthermore, the used scale factors were obtained from the ratio of the frequency values of the strongest peaks in the experimental and theoretical IR spectra. From the results it was concluded that the B3LYP method is superior to the HF method for the vibrational frequencies.

Determination of stability and control parameters of a light airplane from flight data using two estimation methods. [equation error and maximum likelihood methods

NASA Technical Reports Server (NTRS)

Klein, V.

1979-01-01

Two identification methods, the equation error method and the output error method, are used to estimate stability and control parameter values from flight data for a low-wing, single-engine, general aviation airplane. The estimated parameters from both methods are in very good agreement primarily because of sufficient accuracy of measured data. The estimated static parameters also agree with the results from steady flights. The effect of power different input forms are demonstrated. Examination of all results available gives the best values of estimated parameters and specifies their accuracies.

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

Bhattacharya, Sourav; Dialektopoulos, Konstantinos F.; Romano, Antonio Enea

The maximum size of a cosmic structure is given by the maximum turnaround radius—the scale where the attraction due to its mass is balanced by the repulsion due to dark energy. We derive generic formulae for the estimation of the maximum turnaround radius in any theory of gravity obeying the Einstein equivalence principle, in two situations: on a spherically symmetric spacetime and on a perturbed Friedman-Robertson-Walker spacetime. We show that the two formulae agree. As an application of our formula, we calculate the maximum turnaround radius in the case of the Brans-Dicke theory of gravity. We find that for thismore » theory, such maximum sizes always lie above the ΛCDM value, by a factor 1 + 1/3ω, where ω>> 1 is the Brans-Dicke parameter, implying consistency of the theory with current data.« less

A dynamic growth model of vegetative soya bean plants: model structure and behaviour under varying root temperature and nitrogen concentration

NASA Technical Reports Server (NTRS)

Lim, J. T.; Wilkerson, G. G.; Raper, C. D. Jr; Gold, H. J.

1990-01-01

A differential equation model of vegetative growth of the soya bean plant (Glycine max (L.) Merrill cv. Ransom') was developed to account for plant growth in a phytotron system under variation of root temperature and nitrogen concentration in nutrient solution. The model was tested by comparing model outputs with data from four different experiments. Model predictions agreed fairly well with measured plant performance over a wide range of root temperatures and over a range of nitrogen concentrations in nutrient solution between 0.5 and 10.0 mmol NO3- in the phytotron environment. Sensitivity analyses revealed that the model was most sensitive to changes in parameters relating to carbohydrate concentration in the plant and nitrogen uptake rate.

Effect of unitarization on the amplitudes for the decays K{sub 1}{sup 0} {sup {yields} {pi}+{pi}-} and K{sup +} {sup {yields} {pi}+{pi}+{pi}-}

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

Shabalin, E. P., E-mail: shabalin@itep.r

The unitarization of the amplitude for the decay process K{sub 1}{sup 0} {sup {yields} {pi}+{pi}-} and allowance for the rescattering of final-state pions in the decay process K{sup +} {sup {yields} {pi}+{pi}+{pi}-} make it possible to evaluate, by using the parameters extracted from data on K {sup {yields}}2{pi} decays, the K{sup +} {sup {yields} {pi}+{pi}+{pi}-} decay width. The result agrees with the experimental width value at a level of a few percent. Allowance for corrections for higher order terms of the momentum expansion of the amplitude for the decay process K{sup +} {sup {yields} {pi}+{pi}+{pi}-} leads to the slope-parameter valuemore » of g{sub ++-}{sup th} = 0.2182, which agrees with its experimental counterpart, g{sub ++-}{sup exp} = 0.2154 {+-} 0.0035.« less

Seismic structure of the European crust and upper mantle based on adjoint tomography

NASA Astrophysics Data System (ADS)

Zhu, H.; Bozdag, E.; Peter, D.; Tromp, J.

2013-12-01

We present a new crustal and upper mantle model for the European continent and the North Atlantic Ocean, named EU60. It is constructed based on adjoint tomography and involves 3D variations in elastic wavespeeds, anelastic attenuation, and radial/azimuthal anisotropy. Long-wavelength elastic wavespeed structure of EU60 agree with previous body- and surface-wave tomographic models. Some hitherto unidentified features, such as the Adria microplate, naturally emerge from smoothed starting model. Subducting slabs, slab detachment, ancient suture zones, continental rifts and back-arc basins are well resolved in EU60. For anelastic structure, we find an anti-correlation between shear wavespeeds and anelastic attenuation at shallow depths. At greater depths, this anti-correlation becomes relatively weak, in agreement with previous attenuation studies at global scales. Consistent with radial anisotropy in 1D reference models, the European continent is dominated by features with radially anisotropic parameter xi>1, indicating the presence of horizontal flow within the upper mantle. In addition, subduction zones, such as the Apennines and Hellenic arcs, are characterized as vertical flow with xi<1 at depths greater than 150~km. For azimuthal anisotropy, we find that the direction of fast anisotropic axis is well correlated with complicated tectonic evolution in this region, such as extension along the North Atlantic Ridge, trench retreat in the Mediterranean and counter-clockwise rotation of the Anatolian Plate. The ``point spread function'' is used to assess image quality and analyze tradeoff between different model parameters.

Study of pressure variation effect on structural, opto-electronic, elastic, mechanical, and thermodynamic properties of SrLiF3

NASA Astrophysics Data System (ADS)

Erum, Nazia; Iqbal, Muhammad Azhar

2017-11-01

The structural, electronic, elastic, optical and thermodynamic properties of cubic fluoroperovskite SrLiF3 at ambient and high-pressure are investigated by using first-principles total energy calculations within the framework of Generalized Gradient Approximation (GGA), combined with Quasi-harmonic Debye model in which the phonon effects are considered. The pressure effects are determined in the range of 0-50 GPa, in which cubic stability of SrLiF3 fluoroperovskite remains valid. The computed lattice parameters agree well with experimental and previous theoretical results. Decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 50 GPa. The effect of increase in pressure on electronic band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on elastic constants and their related mechanical parameters have been discussed in detail. All the calculated optical properties such as the complex dielectric function Ԑ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n (ω), reflectivity R (ω), and effective number of electrons neff, via sum rules shift towards the higher energies under the application of pressure. Moreover, important thermodynamic properties heat capacities (Cp and Cv), volume expansion coefficient (α), and Debye temperature (θD) are predicted successfully in the wide temperature and pressure ranges.

Zwitterionization of glycine in water environment: Stabilization mechanism and NMR spectral signatures

NASA Astrophysics Data System (ADS)

Valverde, Danillo; da Costa Ludwig, Zélia Maria; da Costa, Célia Regina; Ludwig, Valdemir; Georg, Herbert C.

2018-01-01

At physiological conditions, myriads of biomolecules (e.g., amino acids, peptides, and proteins) exist predominantly in the zwitterionic structural form and their biological functions will result in these conditions. However these geometrical structures are inaccessible energetically in the gas phase, and at this point, stabilization of amino-acids in physiological conditions is still under debate. In this paper, the electronic properties of a glycine molecule in the liquid environment were studied by performing a relaxation of the glycine geometry in liquid water using the free energy gradient method combined with a sequential quantum mechanics/molecular mechanics approach. A series of Monte Carlo Metropolis simulations of the glycine molecule embedded in liquid water, followed by only a quantum mechanical calculation in each of them were carried out. Both the local and global liquid environments were emphasized to obtain nuclear magnetic resonance (NMR) parameters for the glycine molecule in liquid water. The results of the equilibrium structure in solution and the systematic study of the hydrogen bonds were used to discard the direct proton transfer from the carboxyl group to the ammonium group of the glycine molecule in water solution. The calculations of the Density Functional Theory (DFT) were performed to study the polarization of the solvent in the parameters of nuclear magnetic resonance of the glycine molecule in liquid water. DFT calculations predicted isotropic chemical changes on the H, C, N, and O atoms of glycine in liquid water solution which agree with the available experimental data.

Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory

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

Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G.

Here, pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice–Ramsperger–Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition statemore » theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional–potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure.« less

Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory

DOE PAGES

Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G.

2016-02-03

Here, pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice–Ramsperger–Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition statemore » theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional–potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure.« less

Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory.

PubMed

Bao, Junwei Lucas; Zheng, Jingjing; Truhlar, Donald G

2016-03-02

Pressure-dependent reactions are ubiquitous in combustion and atmospheric chemistry. We employ a new calibration procedure for quantum Rice-Ramsperger-Kassel (QRRK) unimolecular rate theory within a chemical activation mechanism to calculate the pressure-falloff effect of a radical association with an aromatic ring. The new theoretical framework is applied to the reaction of H with toluene, which is a prototypical reaction in the combustion chemistry of aromatic hydrocarbons present in most fuels. Both the hydrogen abstraction reactions and the hydrogen addition reactions are calculated. Our system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition state theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The new method avoids the need for the usual empirical estimations of the QRRK parameters, and it eliminates the need for variational transition state theory calculations as a function of energy, although in this first application we do validate the falloff curves by comparing SS-QRRK results without tunneling to multistructural microcanonical variational transition state theory (MS-μVT) rate constants without tunneling. At low temperatures, the two approaches agree well with each other, but at high temperatures, SS-QRRK tends to overestimate falloff slightly. We also show that the variational effect is important in computing the energy-resolved rate constants. Multiple-structure anharmonicity, torsional-potential anharmonicity, and high-frequency-mode vibrational anharmonicity are all included in the rate computations, and torsional anharmonicity effects on the density of states are investigated. Branching fractions, which are both temperature- and pressure-dependent (and for which only limited data is available from experiment), are predicted as a function of pressure.

Subwavelength resolution from multilayered structure (Conference Presentation)

NASA Astrophysics Data System (ADS)

Cheng, Bo Han; Jen, Yi-Jun; Liu, Wei-Chih; Lin, Shan-wen; Lan, Yung-Chiang; Tsai, Din Ping

2016-10-01

Breaking optical diffraction limit is one of the most important issues needed to be overcome for the demand of high-density optoelectronic components. Here, a multilayered structure which consists of alternating semiconductor and dielectric layers for breaking optical diffraction limitation at THz frequency region are proposed and analyzed. We numerically demonstrate that such multilayered structure not only can act as a hyperbolic metamaterial but also a birefringence material via the control of the external temperature (or magnetic field). A practical approach is provided to control all the diffraction signals toward a specific direction by using transfer matrix method and effective medium theory. Numerical calculations and computer simulation (based on finite element method, FEM) are carried out, which agree well with each other. The temperature (or magnetic field) parameter can be tuned to create an effective material with nearly flat isofrequency feature to transfer (project) all the k-space signals excited from the object to be resolved to the image plane. Furthermore, this multilayered structure can resolve subwavelength structures at various incident THz light sources simultaneously. In addition, the resolution power for a fixed operating frequency also can be tuned by only changing the magnitude of external magnetic field. Such a device provides a practical route for multi-functional material, photolithography and real-time super-resolution image.

Solution conformation of a peptide fragment representing a proposed RNA-binding site of a viral coat protein studied by two-dimensional NMR

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

van der Graaf, M.; van Mierlo, C.P.M.; Hemminga, M.A.

1991-06-11

The first 25 amino acids of the coat protein of cowpea chlorotic mottle virus are essential for binding the encapsidated RNA. Although an {alpha}-helical conformation has been predicted for this highly positively charged N-terminal region. No experimental evidence for this conformation has been presented so far. In this study, two-dimensional proton NMR experiments were performed on a chemically synthesized pentacosapeptide containing the first 25 amino acids of this coat protein. All resonances could be assigned by a combined use of two-dimensional correlated spectroscopy and nuclear Overhauser enhancement spectroscopy carried out at four different temperatures. Various NMR parameters indicate the presencemore » of a conformational ensemble consisting of helical structures rapidly converting into more extended states. Differences in chemical shifts and nuclear Overhauser effects indicate that lowering the temperature induces a shift of the dynamic equilibrium toward more helical structures. At 10{degrees}C, a perceptible fraction of the conformational ensemble consists of structures with an {alpha}-helical conformation between residues 9 and 17, likely starting with a turnlike structure around Thr9 and Arg10. Both the conformation and the position of this helical region agree well with the secondary structure predictions mentioned above.« less

Homogenization Theory for the Prediction of Obstructed Solute Diffusivity in Macromolecular Solutions.

PubMed

Donovan, Preston; Chehreghanianzabi, Yasaman; Rathinam, Muruhan; Zustiak, Silviya Petrova

2016-01-01

The study of diffusion in macromolecular solutions is important in many biomedical applications such as separations, drug delivery, and cell encapsulation, and key for many biological processes such as protein assembly and interstitial transport. Not surprisingly, multiple models for the a-priori prediction of diffusion in macromolecular environments have been proposed. However, most models include parameters that are not readily measurable, are specific to the polymer-solute-solvent system, or are fitted and do not have a physical meaning. Here, for the first time, we develop a homogenization theory framework for the prediction of effective solute diffusivity in macromolecular environments based on physical parameters that are easily measurable and not specific to the macromolecule-solute-solvent system. Homogenization theory is useful for situations where knowledge of fine-scale parameters is used to predict bulk system behavior. As a first approximation, we focus on a model where the solute is subjected to obstructed diffusion via stationary spherical obstacles. We find that the homogenization theory results agree well with computationally more expensive Monte Carlo simulations. Moreover, the homogenization theory agrees with effective diffusivities of a solute in dilute and semi-dilute polymer solutions measured using fluorescence correlation spectroscopy. Lastly, we provide a mathematical formula for the effective diffusivity in terms of a non-dimensional and easily measurable geometric system parameter.

One-dimensional magnetophotonic crystals with magnetooptical double layers

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

Berzhansky, V. N., E-mail: v.n.berzhansky@gmail.com; Shaposhnikov, A. N.; Prokopov, A. R.

2016-11-15

One-dimensional magnetophotonic microcavity crystals with nongarnet dielectric mirrors are created and investigated. The defect layers in the magnetophotonic crystals are represented by two bismuth-substituted yttrium iron garnet Bi:YIG layers with various bismuth contents in order to achieve a high magnetooptical response of the crystals. The parameters of the magnetophotonic crystal layers are optimized by numerical solution of the Maxwell equations by the transfer matrix method to achieve high values of Faraday rotation angle Θ{sub F} and magnetooptical Q factor. The calculated and experimental data agree well with each other. The maximum values of Θ{sub F} =–20.6°, Q = 8.1° atmore » a gain t = 16 are obtained for magnetophotonic crystals with m = 7 pairs of layers in Bragg mirrors, and the parameters obtained for crystals with m = 4 and t = 8.5 are Θ{sub F} =–12.5° and Q = 14.3°. It is shown that, together with all-garnet and multimicrocavities magnetophotonic crystals, such structures have high magnetooptical characteristics.« less

Linear and nonlinear ion-acoustic waves in nonrelativistic quantum plasmas with arbitrary degeneracy.

PubMed

Haas, Fernando; Mahmood, Shahzad

2015-11-01

Linear and nonlinear ion-acoustic waves are studied in a fluid model for nonrelativistic, unmagnetized quantum plasma with electrons with an arbitrary degeneracy degree. The equation of state for electrons follows from a local Fermi-Dirac distribution function and applies equally well both to fully degenerate and classical, nondegenerate limits. Ions are assumed to be cold. Quantum diffraction effects through the Bohm potential are also taken into account. A general coupling parameter valid for dilute and dense plasmas is proposed. The linear dispersion relation of the ion-acoustic waves is obtained and the ion-acoustic speed is discussed for the limiting cases of extremely dense or dilute systems. In the long-wavelength limit, the results agree with quantum kinetic theory. Using the reductive perturbation method, the appropriate Korteweg-de Vries equation for weakly nonlinear solutions is obtained and the corresponding soliton propagation is analyzed. It is found that soliton hump and dip structures are formed depending on the value of the quantum parameter for the degenerate electrons, which affect the phase velocities in the dispersive medium.

Linear and nonlinear ion-acoustic waves in nonrelativistic quantum plasmas with arbitrary degeneracy

NASA Astrophysics Data System (ADS)

Haas, Fernando; Mahmood, Shahzad

2015-11-01

Linear and nonlinear ion-acoustic waves are studied in a fluid model for nonrelativistic, unmagnetized quantum plasma with electrons with an arbitrary degeneracy degree. The equation of state for electrons follows from a local Fermi-Dirac distribution function and applies equally well both to fully degenerate and classical, nondegenerate limits. Ions are assumed to be cold. Quantum diffraction effects through the Bohm potential are also taken into account. A general coupling parameter valid for dilute and dense plasmas is proposed. The linear dispersion relation of the ion-acoustic waves is obtained and the ion-acoustic speed is discussed for the limiting cases of extremely dense or dilute systems. In the long-wavelength limit, the results agree with quantum kinetic theory. Using the reductive perturbation method, the appropriate Korteweg-de Vries equation for weakly nonlinear solutions is obtained and the corresponding soliton propagation is analyzed. It is found that soliton hump and dip structures are formed depending on the value of the quantum parameter for the degenerate electrons, which affect the phase velocities in the dispersive medium.

First-principles Studies of Ferroelectricity in BiMnO3 Thin Films

NASA Astrophysics Data System (ADS)

Wang, Yun-Peng; Cheng, Hai-Ping

The ferroelectricity in BiMnO3 thin films is a long-standing problem. We employed a first-principles density functional theory with inclusion of the local Hubbard Coulomb (U) and exchange (J) terms. The parameters U and J are optimized to reproduce the atomic structure and the energy gap of bulk C2/c BiMnO3. With these optimal U and J parameters, the calculated ferromagnetic Curie temperature and lattice dynamics properties agree with experiments. We then studied the ferroelectricity in few-layer BiMnO3 thin films on SrTiO3(001) substrates. Our calculations identified ferroelectricity in monolayer, bilayer and trilayer BiMnO3 thin films. We find that the energy barrier for 90° rotation of electric polarization is about 3 - 4 times larger than that of conventional ferroelectric materials. This work was supported by the US Department of Energy (DOE), Office of Basic Energy Sciences (BES), under Contract No. DE-FG02-02ER45995. Computations were done using the utilities of the National Energy Research Scientific Computing Center (NERSC).

Sample size determination for GEE analyses of stepped wedge cluster randomized trials.

PubMed

Li, Fan; Turner, Elizabeth L; Preisser, John S

2018-06-19

In stepped wedge cluster randomized trials, intact clusters of individuals switch from control to intervention from a randomly assigned period onwards. Such trials are becoming increasingly popular in health services research. When a closed cohort is recruited from each cluster for longitudinal follow-up, proper sample size calculation should account for three distinct types of intraclass correlations: the within-period, the inter-period, and the within-individual correlations. Setting the latter two correlation parameters to be equal accommodates cross-sectional designs. We propose sample size procedures for continuous and binary responses within the framework of generalized estimating equations that employ a block exchangeable within-cluster correlation structure defined from the distinct correlation types. For continuous responses, we show that the intraclass correlations affect power only through two eigenvalues of the correlation matrix. We demonstrate that analytical power agrees well with simulated power for as few as eight clusters, when data are analyzed using bias-corrected estimating equations for the correlation parameters concurrently with a bias-corrected sandwich variance estimator. © 2018, The International Biometric Society.

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

PubMed

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

2017-06-01

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

Statistical Mechanical Theory of Penetrant Diffusion in Polymer Melts and Glasses

NASA Astrophysics Data System (ADS)

Zhang, Rui; Schweizer, Kenneth

We generalize our force-level, self-consistent nonlinear Langevin equation theory of activated diffusion of a dilute spherical penetrant in hard sphere fluids to predict the long-time diffusivity of molecular penetrants in supercooled polymer liquids and non-aging glasses. Chemical complexity is treated using an a priori mapping to a temperature-dependent hard sphere mixture model where polymers are disconnected into effective spheres based on the Kuhn length as the relevant coarse graining scale. A key parameter for mobility is the penetrant to polymer segment diameter ratio, R. Our calculations agree well with experimental measurements for a wide range of temperatures, penetrant sizes (from gas molecules with R ~0.3 to aromatic molecules with R ~1) and diverse amorphous polymers, over 10 decades variation of penetrant diffusivity. Structural parameter transferability is good. We have also formulated a theory at finite penetrant loading for the coupled penetrant-polymer dynamics in chemically (nearly) matched mixtures (e.g., toluene-polystyrene) which captures well the increase of penetrant diffusivity and decrease of polymer matrix vitrification temperature with increasing loading.

The polarization of continuum radiation in sunspots. I - Rayleigh and Thomson scattering

NASA Technical Reports Server (NTRS)

Finn, G. D.; Jefferies, J. T.

1974-01-01

Expressions are derived for the Stokes parameters of light scattered by a layer of free electrons and hydrogen atoms in a sunspot. A physically reasonable sunspot model was found so that the direction of the calculated linear polarization agrees reasonably with observations. The magnitude of the calculated values of the linear polarization agrees generally with values observed in the continuum at 5830 A. Circular polarization in the continuum also accompanies electron scattering in spot regions; however for commonly accepted values of the longitudinal magnetic field, the predicted circular polarization is much smaller than observed.

Research on hysteresis loop considering the prestress effect and electrical input dynamics for a giant magnetostrictive actuator

NASA Astrophysics Data System (ADS)

Zhu, Yuchuan; Yang, Xulei; Wereley, Norman M.

2016-08-01

In this paper, focusing on the application-oriented giant magnetostrictive material (GMM)-based electro-hydrostatic actuator, which features an applied magnetic field at high frequency and high amplitude, and concentrating on the static and dynamic characteristics of a giant magnetostrictive actuator (GMA) considering the prestress effect on the GMM rod and the electrical input dynamics involving the power amplifier and the inductive coil, a methodology for studying the static and dynamic characteristics of a GMA using the hysteresis loop as a tool is developed. A GMA that can display the preforce on the GMM rod in real-time is designed, and a magnetostrictive model dependent on the prestress on a GMM rod instead of the existing quadratic domain rotation model is proposed. Additionally, an electrical input dynamics model to excite GMA is developed according to the simplified circuit diagram, and the corresponding parameters are identified by the experimental data. A dynamic magnetization model with the eddy current effect is deduced according to the Jiles-Atherton model and the Maxwell equations. Next, all of the parameters, including the electrical input characteristics, the dynamic magnetization and the mechanical structure of GMA, are identified by the experimental data from the current response, magnetization response and displacement response, respectively. Finally, a comprehensive comparison between the model results and experimental data is performed, and the results show that the test data agree well with the presented model results. An analysis on the relation between the GMA displacement response and the parameters from the electrical input dynamics, magnetization dynamics and mechanical structural dynamics is performed.

Calculation of a coaxial microwave torch

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

Gritsinin, S. I.; Kossyi, I. A.; Kulumbaev, E. B.

2006-10-15

Parameters of an equilibrium microwave discharge in an atmospheric-pressure argon flow in a coaxial waveguide with a truncated inner electrode are calculated numerically by using a self-consistent two-dimensional MHD model. The results obtained agree satisfactorily with the experimental data.

Slow-electron collisions with CO molecules in an exact-exchange plus parameter-free polarization model

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

Jain, A.; Norcross, D.W.

1992-02-01

We report low-energy (0.001--10-eV) electron-CO scattering cross sections obtained using an exact-exchange (via a separable-exchange formulation) plus a parameter-free correlation-polarization model in the fixed-nuclei approximation (FNA). The differential, total, and momentum-transfer cross sections are reported for rotationally elastic, inelastic, and summed processes. To remove the limitations of the FNA with respect to the convergence of total and differential cross sections, the multipole-extracted-adiabatic-nuclei approximation is used. The position and width of the well-known {sup 2}{Pi} shape-resonance structure in the cross section around 2 eV are reproduced quite well; however, some discrepancy between theory and experiment in the magnitude of the totalmore » cross section in the resonance region exists. We also present results for {sup 2}{Pi} shape-resonance parameters as a function of internuclear separation. Differential-cross-section results agree well with the measurements of Tanaka, Srivastava, and Chutjian (J. Chem. Phys. 69, 5329 (1978)) but are about a factor of 2 larger than the results obtained by Jung {ital et} {ital al}. (J. Phys. B 15, 3535 (1982)) in the vicinity of the {sup 2}{Pi} resonance.« less

Generalized Finsler geometric continuum physics with applications in fracture and phase transformations

NASA Astrophysics Data System (ADS)

Clayton, J. D.

2017-02-01

A theory of deformation of continuous media based on concepts from Finsler differential geometry is presented. The general theory accounts for finite deformations, nonlinear elasticity, and changes in internal state of the material, the latter represented by elements of a state vector of generalized Finsler space whose entries consist of one or more order parameter(s). Two descriptive representations of the deformation gradient are considered. The first invokes an additive decomposition and is applied to problems involving localized inelastic deformation mechanisms such as fracture. The second invokes a multiplicative decomposition and is applied to problems involving distributed deformation mechanisms such as phase transformations or twinning. Appropriate free energy functions are posited for each case, and Euler-Lagrange equations of equilibrium are derived. Solutions are obtained for specific problems of tensile fracture of an elastic cylinder and for amorphization of a crystal under spherical and uniaxial compression. The Finsler-based approach is demonstrated to be more general and potentially more physically descriptive than existing hyperelasticity models couched in Riemannian geometry or Euclidean space, without incorporation of supplementary ad hoc equations or spurious fitting parameters. Predictions for single crystals of boron carbide ceramic agree qualitatively, and in many instances quantitatively, with results from physical experiments and atomic simulations involving structural collapse and failure of the crystal along its c-axis.

Spanish jet: something more than gemstone with magical properties

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

Suarez-Ruiz, I.; Iglesias, M.J.

The first reference to the existence of jet in Spain dates back to the 7th century. Due to the magical powers attributed to this stone, it has always been considered a mysterious gem. Spanish jet is now a scarce natural resource. The article gives scientific explanation for the magical properties of Spanish jet. It is a humic coal, black in colour, bright, carves and polishes well and has a remarkably stability on exposure to the air, for centuries. Its composition is almost exclusively organic and FTIR analysis shows a high proportion of aliphatic over condensed aromatic structures. The conventional rankmore » parameters are not applicable as the results are contradictory. Carbon content and rank of organic matter suggest it is a high volatile bituminous coal, which agrees with the reflectance for phlobaphinite, the other maceral of the huminite/vitrinite group in this coal. These contradictory characteristics of Spanish jet are derived from an anomalous high enrichment of hydrogen. During coalification there is an increase in aromaticity which is responsible for the variation in coal rank parameters, carbon content and responsible for the variation in coal rank parameters, carbon content and vitrinite reflectance. The remarkable stability is attributed to the adsorbed hydrocarbons preventing easy access of oxygen. 2 figs.« less

System for Delivering Student Aid Is Flawed, Many Agree, But What's the Solution?

ERIC Educational Resources Information Center

Burd, Stephen

1997-01-01

Public officials and student aid experts agree that the federal program delivery system is outdated, inefficient, and vulnerable to fraud, but they disagree on how bad the situation is and whether the Education Department has the structure necessary to fix it. A 1995 project to integrate all federal grant and loan programs into one system has not…

Geometry at the aliphatic tertiary carbon atom: computational and experimental test of the Walsh rule.

PubMed

Böhm, Stanislav; Exner, Otto

2004-02-01

The geometrical parameters of molecules of 2-substituted 2-methylpropanes and 1-substituted bicyclo[2.2.2]octanes were calculated at the B3LYP/6-311+G(d,p) level. They agreed reasonably well with the mean crystallographic values retrieved from the Cambridge Structural Database for a set of diverse non-cyclic structures with a tertiary C atom. The angle deformations at this C atom produced by the immediately bonded substituent are also closely related to those observed previously in benzene mono derivatives (either as calculated or as derived from crystallographic data). The calculated geometrical parameters were used to test the classical Walsh rule: It is evidently true that an electron-attracting substituent increases the proportion of C-atom p-electrons in the bond to the substituent and leaves more s-electrons to the remaining bonds; as a consequence the C-C-C angles at a tertiary carbon are widened and the C-C bonds shortened. However, this rule describes only part of the reality since the bond angles and lengths are controlled by other factors as well, for instance by steric crowding. Another imperfection of the Walsh rule is that the sequence of substituents does not correspond to their electronegativities, as measured by any known scale; more probably it is connected with the inductive effect, but then only very roughly.

Long-term variation of radar-auroral backscatter and the interplanetary sector structure

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

Yeoman, T.K.; Burrage, M.D.; Lester, M.

Recurrent variation of geomagnetic activity at the {approximately}27-day solar rotation period and higher harmonics is a well-documented phenomenon. Auroral radar backscatter data from the Sweden and Britain Radar-Auroral Experiment (SABRE) radar provide a continuous time series from 1981 to the present which is a highly sensitive monitor of geomagnetic activity. In this study, Maximum Entropy Method (MEM) dynamic power spectra of SABRE backscatter data from 1981 to 1989, concurrent interplanetary magnetic field (IMF) and solar wind parameters from 1981 to 1987, and the Kp index since 1932 are examined. Data since 1977 are compared with previously published heliospheric current sheetmore » measurements mapped out from the solar photosphere. Stong periodic behavior is observed in the radar backscatter during the declining phase of solar cycle 21, but this periodicity disappears at the start of solar cycle 22. Similar behavior is observed in earlier solar cycles in the Kp spectra. Details of the radar backscatter, IMF, and solar wind spectra indicate that the solar wind momentum density is the dominant parameter in determining the backscatter periodicity. The temporal evolution of two- and four-sector structures, as predicted by SABRE backscatter spectra, throughout solar cycle 21 generally still agree well with heliospheric current sheet measurements. For one interval, however, there is evidence that evolution of the current sheet has occurred between the photospheric source surface and the Earth.« less

Effect of van der Waals interactions on the structural and binding properties of GaSe

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

Sarkisov, Sergey Y., E-mail: sarkisov@mail.tsu.ru; Kosobutsky, Alexey V., E-mail: kosobutsky@kemsu.ru; Kemerovo State University, Krasnaya 6, 650043 Kemerovo

The influence of van der Waals interactions on the lattice parameters, band structure, elastic moduli and binding energy of layered GaSe compound has been studied using projector-augmented wave method within density functional theory. We employed the conventional local/semilocal exchange-correlation functionals and recently developed van der Waals functionals which are able to describe dispersion forces. It is found that application of van der Waals density functionals allows to substantially increase the accuracy of calculations of the lattice constants a and c and interlayer distance in GaSe at ambient conditions and under hydrostatic pressure. The pressure dependences of the a-parameter, Ga–Ga, Ga–Semore » bond lengths and Ga–Ga–Se bond angle are characterized by a relatively low curvature, while c(p) has a distinct downward bowing due to nonlinear shrinking of the interlayer spacing. From the calculated binding energy curves we deduce the interlayer binding energy of GaSe, which is found to be in the range 0.172–0.197 eV/layer (14.2–16.2 meV/Å{sup 2}). - Highlights: • Effects of van der Waals interactions are analyzed using advanced density functionals. • Calculations with vdW-corrected functionals closely agree with experiment. • Interlayer binding energy of GaSe is estimated to be 14.2–16.2 meV/Å{sup 2}.« less

Combined hybrid functional and DFT+U calculations for metal chalcogenides

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

Aras, Mehmet; Kılıç, Çetin, E-mail: cetin-kilic@gyte.edu.tr

2014-07-28

In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter U as in the LDA+U method or mixed with a fraction of exactly computed (Fock) exchange energy yielding a hybrid functional. Although some inaccuracies of the semilocal density approximations are thus fixed to a certain extent, the improvements are not sufficient to make the predictions agree with the experimental data. Here, we put forward the perspective that the hybrid functional scheme and the LDA+U method should be treated as complementary, and propose to combine the range-separated Heyd-Scuseria-Ernzerhof (HSE)more » hybrid functional with the Hubbard U. We thus present a variety of HSE+U calculations for a set of II-VI semiconductors, consisting of zinc and cadmium monochalcogenides, along with comparison to the experimental data. Our findings imply that an optimal value U{sup *} of the Hubbard parameter could be determined, which ensures that the HSE+U{sup *} calculation reproduces the experimental band gap. It is shown that an improved description not only of the electronic structure but also of the crystal structure and energetics is obtained by adding the U{sup *} term to the HSE functional, proving the utility of HSE+U{sup *} approach in modeling semiconductors with localized electronic states.« less

Mode selection in swirling jet experiments: a linear stability analysis

NASA Astrophysics Data System (ADS)

Gallaire, François; Chomaz, Jean-Marc

2003-11-01

The primary goal of the study is to identify the selection mechanism responsible for the appearance of a double-helix structure in the pre-breakdown stage of so-called screened swirling jets for which the circulation vanishes away from the jet. The family of basic flows under consideration combines the azimuthal velocity profiles of Carton & McWilliams (1989) and the axial velocity profiles of Monkewitz (1988). This model satisfactorily represents the nozzle exit velocity distributions measured in the swirling jet experiment of Billant et al. (1998). Temporal and absolute/convective instability properties are directly retrieved from numerical simulations of the linear impulse response for different swirl parameter settings. A large range of negative helical modes, winding with the basic flow, are destabilized as swirl is increased, and their characteristics for large azimuthal wavenumbers are shown to agree with the asymptotic analysis of Leibovich & Stewartson (1983). However, the temporal study fails to yield a clear selection principle. The absolute/convective instability regions are mapped out in the plane of the external axial flow and swirl parameters. The absolutely unstable domain is enhanced by rotation and it remains open for arbitrarily large swirl. The swirling jet with zero external axial flow is found to first become absolutely unstable to a mode of azimuthal wavenumber m {=} {-}2, winding with the jet. It is suggested that this selection mechanism accounts for the experimental observation of a double-helix structure.

Researching on resonance characteristics influenced by the structure parameters of 1-3-2 piezocomposites plate.

PubMed

Li, Li; Qin, Lei; Wang, Li-Kun; Wan, Yuan-Yuan; Sun, Bai-Sheng

2008-05-01

The 1-3-2 composite is made of 1-3 composite and ceramic base. Its effective properties are calculated based on the linear piezoelectric theory and uniform field theory. The influence of piezoelectric phase volume fraction and composite aspect (thickness/width) on resonance characteristic of square 1-3-2 piezoelectric composite plate has been researched. In addition, some 1-3-2 composite samples were fabricated by dice-fill technology. The resonance frequency of samples was investigated. The results show that the experiment agrees well with the calculation. The pure thickness resonance mode of 1-3-2 composite will be gained when the volume fraction of ceramic bottom is less than 30%; that of ceramic rods is in the range of 30 approximately 80% and the ratio of thickness to width is less than 0.35.

The Bulk Lunar Electrical Conductivity. Ph.D. Thesis. Final Report; [from Explorer 35 satellite and the Apollo 12 flight

NASA Technical Reports Server (NTRS)

Leavy, Donald Lucien

1975-01-01

The electrical conductivity structure was studied of a spherically layered moon consistent with the very low frequency magnetic data collected on the lunar surface and by Explorer 35. In order to obtain good agreement with the lunar surface magnetometer observations, the inclusion of a void cavity behind the moon requires a conductivity at shallow depths higher than that of models having the solar wind impinging on all sides. By varying only the source parameters, a conductivity model can be found that yields a good fit to both the tangential response upstream and the radial response downstream. This model also satisfies the dark side tangential response in the frequency range above 0.006 Hz, but the few data points presently available below this range do not seem to agree with the theory.

Prediction of multiple resonance characteristics by an extended resistor-inductor-capacitor circuit model for plasmonic metamaterials absorbers in infrared.

PubMed

Xu, Xiaolun; Li, Yongqian; Wang, Binbin; Zhou, Zili

2015-10-01

The resonance characteristics of plasmonic metamaterials absorbers (PMAs) are strongly dependent on geometric parameters. A resistor-inductor-capacitor (RLC) circuit model has been extended to predict the resonance wavelengths and the bandwidths of multiple magnetic polaritons modes in PMAs. For a typical metallic-dielectric-metallic structure absorber working in the infrared region, the developed model describes the correlation between the resonance characteristics and the dimensional sizes. In particular, the RLC model is suitable for not only the fundamental resonance mode, but also for the second- and third-order resonance modes. The prediction of the resonance characteristics agrees fairly well with those calculated by the finite-difference time-domain simulation and the experimental results. The developed RLC model enables the facilitation of designing multi-band PMAs for infrared radiation detectors and thermal emitters.

Treatment of atomic and molecular line blanketing by opacity sampling

NASA Technical Reports Server (NTRS)

Johnson, H. R.; Krupp, B. M.

1976-01-01

A sampling technique for treating the radiative opacity of large numbers of atomic and molecular lines in cool stellar atmospheres is subjected to several tests. In this opacity sampling (OS) technique, the global opacity is sampled at only a selected set of frequencies, and at each of these frequencies the total monochromatic opacity is obtained by summing the contribution of every relevant atomic and molecular line. In accord with previous results, we find that the structure of atmospheric models is accurately fixed by the use of 1000 frequency points, and 100 frequency points are adequate for many purposes. The effects of atomic and molecular lines are separately studied. A test model computed using the OS method agrees very well with a model having identical atmospheric parameters, but computed with the giant line (opacity distribution function) method.

The effect of pressure on the structural, electronic, magnetic, and thermodynamic properties of the Mn2RuGe inverse Heusler alloy

NASA Astrophysics Data System (ADS)

Song, Ting; Sun, Xiao-Wei; Tian, Jun-Hong; Wei, Xiao-Ping; Wan, Gui-Xin; Ma, Qin

2017-04-01

In the frame of density functional theory, first-principles calculations based on generalized gradient approximation and quasi-harmonic Debye approximation model in which the phononic effects are taken into account have been carried out to investigate the structural, electronic, magnetic, and thermodynamic properties of full-Heusler alloy Mn2RuGe in CuHg2Ti-type structure in the pressure range of 0-50 GPa. Present calculations predict that Mn2RuGe is a ferrimagnet with an optimized lattice parameter of 5.854 Å. The calculated total magnetic moment of 2.01 μB per formula unit is very close to integer value and agree well with the Slater-Pauling rule, where the partial spin moments of Mn (A) and Mn (B) which mainly contribute to the total magnetic moment are 2.66 μB and -0.90 μB, respectively. In the study of the energy band structures and density of states, Mn2RuGe exhibits half-metallicity with an indirect gap of 0.235 eV in the spin-down channels, and the shifting of bands towards higher energies in spin-down channel under high pressure. Meanwhile, the high-pressure thermodynamic properties of Mn2RuGe, such as the pressure-volume-temperature relationship, bulk modulus, thermal expansivity, heat capacity, Debye temperature, and Grüneisen parameter are evaluated systematically in the temperature range of 0-900 K. This set of data is considered as the useful information to understand the high-pressure and high-temperature properties for the Mn2RuZ-type Heusler alloy family.

An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale.

PubMed

McCarty, J; Clark, A J; Copperman, J; Guenza, M G

2014-05-28

Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is a coarse-grained model based on integral equation theory, which can represent polymer chains at variable levels of chemical details. The model is analytical and depends on molecular and thermodynamic parameters of the system under study, as well as on the direct correlation function in the k → 0 limit, c0. A numerical solution to the PRISM integral equations is used to determine c0, by adjusting the value of the effective hard sphere diameter, dHS, to agree with the predicted equation of state. This single quantity parameterizes the coarse-grained potential, which is used to perform mesoscale simulations that are directly compared with atomistic-level simulations of the same system. We test our coarse-graining formalism by comparing structural correlations, isothermal compressibility, equation of state, Helmholtz and Gibbs free energies, and potential energy and entropy using both united atom and coarse-grained descriptions. We find quantitative agreement between the analytical formalism for the thermodynamic properties, and the results of Molecular Dynamics simulations, independent of the chosen level of representation. In the mesoscale description, the potential energy of the soft-particle interaction becomes a free energy in the coarse-grained coordinates which preserves the excess free energy from an ideal gas across all levels of description. The structural consistency between the united-atom and mesoscale descriptions means the relative entropy between descriptions has been minimized without any variational optimization parameters. The approach is general and applicable to any polymeric system in different thermodynamic conditions.

Effective concentration as a tool for quantitatively addressing preorganization in multicomponent assemblies: application to the selective complexation of lanthanide cations.

PubMed

Canard, Gabriel; Koeller, Sylvain; Bernardinelli, Gérald; Piguet, Claude

2008-01-23

The beneficial entropic effect, which may be expected from the connection of three tridentate binding units to a strain-free covalent tripod for complexing nine-coordinate cations (Mz+ = Ca2+, La3+, Eu3+, Lu3+), is quantitatively analyzed by using a simple thermodynamic additive model. The switch from pure intermolecular binding processes, characterizing the formation of the triple-helical complexes [M(L2)3]z+, to a combination of inter- and intramolecular complexation events in [M(L8)]z+ shows that the ideal structural fit observed in [M(L8)]z+ indeed masks large energetic constraints. This limitation is evidenced by the faint effective concentrations, ceff, which control the intramolecular ring-closing reactions operating in [M(L8)]z+. This predominence of the thermodynamic approach over the usual structural analysis agrees with the hierarchical relationships linking energetics and structures. Its simple estimation by using a single microscopic parameter, ceff, opens novel perspectives for the molecular tuning of specific receptors for the recognition of large cations, a crucial point for the programming of heterometallic f-f complexes under thermodynamic control.

Predicting the vibroacoustic response of satellite equipment panels.

PubMed

Conlon, S C; Hambric, S A

2003-03-01

Modern satellites are constructed of large, lightweight equipment panels that are strongly excited by acoustic pressures during launch. During design, performing vibroacoustic analyses to evaluate and ensure the integrity of the complex electronics mounted on the panels is critical. In this study the attached equipment is explicitly addressed and how its properties affect the panel responses is characterized. FEA and BEA methods are used to derive realistic parameters to input to a SEA hybrid model of a panel with multiple attachments. Specifically, conductance/modal density and radiation efficiency for nonhomogeneous panel structures with and without mass loading are computed. The validity of using the spatially averaged conductance of panels with irregular features for deriving the structure modal density is demonstrated. Maidanik's proposed method of modifying the traditional SEA input power is implemented, illustrating the importance of accounting for system internal couplings when calculating the external input power. The predictions using the SEA hybrid model agree with the measured data trends, and are found to be most sensitive to the assumed dynamic mass ratio (attachments/structure) and the attachment internal loss factor. Additional experimental and analytical investigations are recommended to better characterize dynamic masses, modal densities and loss factors.

Structural, electronic, elastic and thermodynamic properties of Li2ZrO3: A comprehensive study using DFT formalism

NASA Astrophysics Data System (ADS)

Chattaraj, D.

2017-12-01

Lithium zirconate is considered to be potential tritium breeder material for fusion reactors. Here I report a comprehensive study on structural, electronic, elastic, and thermodynamic properties of Li2ZrO3 using plane wave based density functional theory. While the electron-ion interaction term has been described by projected-augmented wave method, the exchange-correlation energy was taken care of through generalized gradient approximation scheme. The optimized lattice and internal parameters of Li2ZrO3 unit cell agree well within ±1-2% from the experimental values. From the electronic structure analysis it is seen that the Fermi energy has significant contribution from the 2s, 2p and 4d orbitals of Li, O and Zr atoms, respectively. Elastic property calculation of Li2ZrO3 showed mechanical stability and anisotropy at ambient pressure. The formation energy (ΔfH) of Li2ZrO3 at 0 K, after zero point energy correction, has been estimated to be -1550 kJ/mol. The temperature dependent thermodynamic functions of Li2ZrO3 have also been calculated from the Debye-Grüneisen quasi-harmonic approximation and reported here.

[Magnetic resonance imaging of the penis. Its normal anatomy].

PubMed

Banchik, E L; Mineev, N I; Mitusov, V V; Dombrovskiĭ, V I; Kogan, M I

2012-01-01

To estimate the capabilities of magnetic resonance imaging (MRI) to identify penile anatomic structures and their topographic relationships. Penile MRI results were analyzed in 52 men of different ages who had no history, clinical, laboratory, and radiological data in favor of diseases of this organ. Penile imaging technology and its algorithm, including patient preparation and posi-tioning and a list of impulse sequences and their parameters, are proposed. Penile MRI and anatomy are described in detail; magnetic resonance signal characteristics of the main structural elements of the organ and its adjacent tissues on T1- and T2-weighted images are specified. The MRI morphometry results of the cavernous and spongy bodies, urethra, and penis as a whole, which agree well with the similar known literature data, are given. The investigation has provided evidence for the high informative value of the technique in recognizing the relatively small anatomic structures of the penis, which is comparable with that of the morphological study of a gross specimen of this organ, which in turn predetermines a further investigation of the capabilities of MRI to diagnose penile diseases and to estimate the quality of their treatment.

Molecular classification of pesticides including persistent organic pollutants, phenylurea and sulphonylurea herbicides.

PubMed

Torrens, Francisco; Castellano, Gloria

2014-06-05

Pesticide residues in wine were analyzed by liquid chromatography-tandem mass spectrometry. Retentions are modelled by structure-property relationships. Bioplastic evolution is an evolutionary perspective conjugating effect of acquired characters and evolutionary indeterminacy-morphological determination-natural selection principles; its application to design co-ordination index barely improves correlations. Fractal dimensions and partition coefficient differentiate pesticides. Classification algorithms are based on information entropy and its production. Pesticides allow a structural classification by nonplanarity, and number of O, S, N and Cl atoms and cycles; different behaviours depend on number of cycles. The novelty of the approach is that the structural parameters are related to retentions. Classification algorithms are based on information entropy. When applying procedures to moderate-sized sets, excessive results appear compatible with data suffering a combinatorial explosion. However, equipartition conjecture selects criterion resulting from classification between hierarchical trees. Information entropy permits classifying compounds agreeing with principal component analyses. Periodic classification shows that pesticides in the same group present similar properties; those also in equal period, maximum resemblance. The advantage of the classification is to predict the retentions for molecules not included in the categorization. Classification extends to phenyl/sulphonylureas and the application will be to predict their retentions.

Update on mathematical modeling research to support the development of automated insulin delivery systems.

PubMed

Steil, Garry M; Hipszer, Brian; Reifman, Jaques

2010-05-01

One year after its initial meeting, the Glycemia Modeling Working Group reconvened during the 2009 Diabetes Technology Meeting in San Francisco, CA. The discussion, involving 39 scientists, again focused on the need for individual investigators to have access to the clinical data required to develop and refine models of glucose metabolism, the need to understand the differences among the distinct models and control algorithms, and the significance of day-to-day subject variability. The key conclusion was that model-based comparisons of different control algorithms, or the models themselves, are limited by the inability to access individual model-patient parameters. It was widely agreed that these parameters, as opposed to the average parameters that are typically reported, are necessary to perform such comparisons. However, the prevailing view was that, if investigators were to make the parameters available, it would limit their ability (and that of their institution) to benefit from the invested work in developing their models. A general agreement was reached regarding the importance of each model having an insulin pharmacokinetic/pharmacodynamic profile that is not different from profiles reported in the literature (88% of the respondents agreed that the model should have similar curves or be analyzed separately) and the importance of capturing intraday variance in insulin sensitivity (91% of the respondents indicated that this could result in changes in fasting glucose of >or=15%, with 52% of the respondents believing that the variability could effect changes of >or=30%). Seventy-six percent of the participants indicated that high-fat meals were thought to effect changes in other model parameters in addition to gastric emptying. There was also widespread consensus as to how a closed-loop controller should respond to day-to-day changes in model parameters (with 76% of the participants indicating that fasting glucose should be within 15% of target, with 30% of the participants believing that it should be at target). The group was evenly divided as to whether the glucose sensor per se continues to be the major obstacle in achieving closed-loop control. Finally, virtually all participants agreed that a future two-day workshop should be organized to compare, contrast, and understand the differences among the different models and control algorithms. (c) 2010 Diabetes Technology Society.

Crystal structure, vibrational spectra and DFT studies of hydrogen bonded 1,2,4-triazolium hydrogenselenate

NASA Astrophysics Data System (ADS)

Arjunan, V.; Thirunarayanan, S.; Marchewka, M. K.; Mohan, S.

2017-10-01

The new hydrogen bonded molecular complex 1,2,4-triazolium hydrogenselenate (THS) is prepared by the reaction of 1H-1,2,4-triazole and selenic acid. This complex is stabilised by N-H⋯O and C-H⋯O hydrogen bonding and electrostatic attractive forces between 1H and 1,2,4-triazolium cations and hydrogen selenate anions. The XRD studies revealed that intermolecular proton transfer occur from selenic acid to 1H-1,2,4-triazole molecule, results in the formation of 1,2,4-triazolium hydrogenselenate which contains 1,2,4-triazolium cations and hydrogenselenate anions. The molecular structure of THS crystal has also been optimised by using Density Functional Theory (DFT) using B3LYP/cc-pVTZ and B3LYP/6-311++G** methods in order to find the whole characteristics of the molecular complex. The theoretical structural parameters such as bond length, bond angle and dihedral angle determined by DFT methods are well agreed with the XRD parameters. The atomic charges and thermodynamic properties are also calculated and analysed. The energies of frontier molecular orbitals HOMO, LUMO, HOMO-1, LUMO+1 and LUMO-HUMO energy gap are calculated to understand the kinetic stability and chemical reactivity of the molecular complex. The natural bond orbital analysis (NBO) has been performed in order to study the intramolecular bonding interactions and delocalisation of electrons. These intra molecular charge transfer may induce biological activities such as antimicrobials, antiinflammatory, antifungal etc. The complete vibrational assignments of THS have been performed by using FT-IR and FT-Raman spectra.

Response of the plasma to the size of an anode electrode biased near the plasma potential

DOE PAGES

Barnat, E. V.; Laity, G. R.; Baalrud, S. D.

2014-10-01

As the size of a positively biased electrode increases, the nature of the interface formed between the electrode and the host plasma undergoes a transition from an electron-rich structure (electron sheath) to an intermediate structure containing both ion and electron rich regions (double layer) and ultimately forms an electron-depleted structure (ion sheath). In this study, measurements are performed to further test how the size of an electron-collecting electrode impacts the plasma discharge the electrode is immersed in. This is accomplished using a segmented disk electrode in which individual segments are individually biased to change the effective surface area of themore » anode. Measurements of bulk plasma parameters such as the collected current density, plasma potential, electron density, electron temperature and optical emission are made as both the size and the bias placed on the electrode are varied. Abrupt transitions in the plasma parameters resulting from changing the electrode surface area are identified in both argon and helium discharges and are compared to the interface transitions predicted by global current balance [S. D. Baalrud, N. Hershkowitz, and B. Longmier, Phys. Plasmas 14, 042109 (2007)]. While the size-dependent transitions in argon agree, the size-dependent transitions observed in helium systematically occur at lower electrode sizes than those nominally derived from prediction. Thus, the discrepancy in helium is anticipated to be caused by the finite size of the interface that increases the effective area offered to the plasma for electron loss to the electrode.« less

Characterizing Solution Surface Loop Conformational Flexibility of the GM2 Activator Protein

PubMed Central

2015-01-01

GM2AP has a β-cup topology with numerous X-ray structures showing multiple conformations for some of the surface loops, revealing conformational flexibility that may be related to function, where function is defined as either membrane binding associated with ligand binding and extraction or interaction with other proteins. Here, site-directed spin labeling (SDSL) electron paramagnetic resonance (EPR) spectroscopy and molecular dynamic (MD) simulations are used to characterize the mobility and conformational flexibility of various structural regions of GM2AP. A series of 10 single cysteine amino acid substitutions were generated, and the constructs were chemically modified with the methanethiosulfonate spin label. Continuous wave (CW) EPR line shapes were obtained and subsequently simulated using the microscopic order macroscopic disorder (MOMD) program. Line shapes for sites that have multiple conformations in the X-ray structures required two spectral components, whereas spectra of the remaining sites were adequately fit with single-component parameters. For spin labeled sites L126C and I66C, spectra were acquired as a function of temperature, and simulations provided for the determination of thermodynamic parameters associated with conformational change. Binding to GM2 ligand did not alter the conformational flexibility of the loops, as evaluated by EPR and NMR spectroscopies. These results confirm that the conformational flexibility observed in the surface loops of GM2AP crystals is present in solution and that the exchange is slow on the EPR time scale (>ns). Furthermore, MD simulation results are presented and agree well with the conformational heterogeneity revealed by SDSL. PMID:25127419

Hard-thermal-loop perturbation theory to two loops

NASA Astrophysics Data System (ADS)

Andersen, Jens O.; Braaten, Eric; Petitgirard, Emmanuel; Strickland, Michael

2002-10-01

We calculate the pressure for pure-glue QCD at high temperature to two-loop order using hard-thermal-loop (HTL) perturbation theory. At this order, all the ultraviolet divergences can be absorbed into renormalizations of the vacuum energy density and the HTL mass parameter. We determine the HTL mass parameter by a variational prescription. The resulting predictions for the pressure fail to agree with results from lattice gauge theory at temperatures for which they are available.

Homogenization Theory for the Prediction of Obstructed Solute Diffusivity in Macromolecular Solutions

PubMed Central

Donovan, Preston; Chehreghanianzabi, Yasaman; Rathinam, Muruhan; Zustiak, Silviya Petrova

2016-01-01

The study of diffusion in macromolecular solutions is important in many biomedical applications such as separations, drug delivery, and cell encapsulation, and key for many biological processes such as protein assembly and interstitial transport. Not surprisingly, multiple models for the a-priori prediction of diffusion in macromolecular environments have been proposed. However, most models include parameters that are not readily measurable, are specific to the polymer-solute-solvent system, or are fitted and do not have a physical meaning. Here, for the first time, we develop a homogenization theory framework for the prediction of effective solute diffusivity in macromolecular environments based on physical parameters that are easily measurable and not specific to the macromolecule-solute-solvent system. Homogenization theory is useful for situations where knowledge of fine-scale parameters is used to predict bulk system behavior. As a first approximation, we focus on a model where the solute is subjected to obstructed diffusion via stationary spherical obstacles. We find that the homogenization theory results agree well with computationally more expensive Monte Carlo simulations. Moreover, the homogenization theory agrees with effective diffusivities of a solute in dilute and semi-dilute polymer solutions measured using fluorescence correlation spectroscopy. Lastly, we provide a mathematical formula for the effective diffusivity in terms of a non-dimensional and easily measurable geometric system parameter. PMID:26731550

Organisational Structure

ERIC Educational Resources Information Center

National Centre for Vocational Education Research (NCVER), 2006

2006-01-01

An understanding of organisational structure can provide guidance for organisations that want to change and innovate. Many writers agree that this understanding allows organisations to shape how their work is done to ultimately achieve their business goals--and that too often structure is given little consideration in business strategy and…

Laser magnetic resonance in supersonic plasmas - The rotational spectrum of SH(+)

NASA Technical Reports Server (NTRS)

Hovde, David C.; Saykally, Richard J.

1987-01-01

The rotational spectrum of v = 0 and v = 1X3Sigma(-)SH(+) was measured by laser magnetic resonance. Rotationally cold (Tr = 30 K), vibrationally excited (Tv = 3000 K) ions were generated in a corona excited supersonic expansion. The use of this source to identify ion signals is described. Improved molecular parameters were obtained; term values are presented from which astrophysically important transitions may be calculated. Accurate hyperfine parameters for both vibrational levels were determined and the vibrational dependence of the Fermi contact interaction was resolved. The hyperfine parameters agree well with recent many-body perturbation theory calculations.

Regional-specific Stochastic Simulation of Spatially-distributed Ground-motion Time Histories using Wavelet Packet Analysis

NASA Astrophysics Data System (ADS)

Huang, D.; Wang, G.

2014-12-01

Stochastic simulation of spatially distributed ground-motion time histories is important for performance-based earthquake design of geographically distributed systems. In this study, we develop a novel technique to stochastically simulate regionalized ground-motion time histories using wavelet packet analysis. First, a transient acceleration time history is characterized by wavelet-packet parameters proposed by Yamamoto and Baker (2013). The wavelet-packet parameters fully characterize ground-motion time histories in terms of energy content, time- frequency-domain characteristics and time-frequency nonstationarity. This study further investigates the spatial cross-correlations of wavelet-packet parameters based on geostatistical analysis of 1500 regionalized ground motion data from eight well-recorded earthquakes in California, Mexico, Japan and Taiwan. The linear model of coregionalization (LMC) is used to develop a permissible spatial cross-correlation model for each parameter group. The geostatistical analysis of ground-motion data from different regions reveals significant dependence of the LMC structure on regional site conditions, which can be characterized by the correlation range of Vs30 in each region. In general, the spatial correlation and cross-correlation of wavelet-packet parameters are stronger if the site condition is more homogeneous. Using the regional-specific spatial cross-correlation model and cokriging technique, wavelet packet parameters at unmeasured locations can be best estimated, and regionalized ground-motion time histories can be synthesized. Case studies and blind tests demonstrated that the simulated ground motions generally agree well with the actual recorded data, if the influence of regional-site conditions is considered. The developed method has great potential to be used in computational-based seismic analysis and loss estimation in a regional scale.

Equilibrium vortex lattices of a binary rotating atomic Bose–Einstein condensate with unequal atomic masses

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

Dong, Biao; Wang, Lin-Xue; Chen, Guang-Ping

We perform a detailed numerical study of the equilibrium ground-state structures of a binary rotating Bose–Einstein condensate with unequal atomic masses. Our results show that the ground-state distribution and its related vortex configurations are complex events that differ markedly depending strongly on the strength of rotation frequency, as well as on the ratio of atomic masses. We also discuss the structures and radii of the clouds, the number and the size of the core region of the vortices, as a function of the rotation frequency, and of the ratio of atomic masses, and the analytical results agree well with ourmore » numerical simulations. This work may open an alternate way in the quantum control of the binary rotating quantum gases with unequal atomic masses. - Highlights: • A binary quantum gases with unequal atomic masses is considered. • Effects of the ratio of atomic masses and rotation frequency are discussed in full parameter space. • The detailed information about both the cloud and vortices are also discussed.« less

Interacting quasi-band theory for electronic states in compound semiconductor alloys: Wurtzite structure

NASA Astrophysics Data System (ADS)

Kishi, Ayaka; Oda, Masato; Shinozuka, Yuzo

2016-05-01

This paper reports on the electronic states of compound semiconductor alloys of wurtzite structure calculated by the recently proposed interacting quasi-band (IQB) theory combined with empirical sp3 tight-binding models. Solving derived quasi-Hamiltonian 24 × 24 matrix that is characterized by the crystal parameters of the constituents facilitates the calculation of the conduction and valence bands of wurtzite alloys for arbitrary concentrations under a unified scheme. The theory is applied to III-V and II-VI wurtzite alloys: cation-substituted Al1- x Ga x N and Ga1- x In x N and anion-substituted CdS1- x Se x and ZnO1- x S x . The obtained results agree well with the experimental data, and are discussed in terms of mutual mixing between the quasi-localized states (QLS) and quasi-average bands (QAB): the latter bands are approximately given by the virtual crystal approximation (VCA). The changes in the valence and conduction bands, and the origin of the band gap bowing are discussed on the basis of mixing character.

First-principles calculations of two cubic fluoropervskite compounds: RbFeF3 and RbNiF3

NASA Astrophysics Data System (ADS)

Mubarak, A. A.; Al-Omari, Saleh

2015-05-01

We present first-principles calculations of the structural, elastic, electronic, magnetic and optical properties for RbFeF3 and RbNiF3. The full-potential linear augmented plan wave (FP-LAPW) method within the density functional theory was utilized to perform the present calculations. We employed the generalized gradient approximation as exchange-correlation potential. It was found that the calculated analytical lattice parameters agree with previous studies. The analysis of elastic constants showed that the present compounds are elastically stable and anisotropic. Moreover, both compounds are classified as a ductile compound. The calculations of the band structure and density functional theory revealed that the RbFeF3 compound has a half-metallic behavior while the RbNiF3 compound has a semiconductor behavior with indirect (M-Γ) band gap. The ferromagnetic behavior was studied for both compounds. The optical properties were calculated for the radiation of up to 40 eV. A beneficial optics technology is predicted as revealed from the optical spectra.

Crystal structure and habit of dirithromycin acetone solvate: A combined experimental and simulative study

NASA Astrophysics Data System (ADS)

Yi, Qinhua; Chen, Jianfeng; Le, Yuan; Wang, Jiexin; Xue, Chunyu; Zhao, Hong

2013-06-01

Dirithromycin (DIR) was crystallized from acetone solvent in the form of an acetone solvate. Its crystal structure belongs to monoclinic, space group P21, with the unit cell parameters a=14.688(3) Å, b=11.6120(12) Å, c=14.9129(12) Å, β=94.794(10)°, and Z=2. Results of X-ray diffraction (XRD) and thermogravimetry-differential scanning calorimetry (TG-DSC) indicated that the solvent molecules could enter the crystal lattice and thus the solvate is formed. The molecular dynamics (MD) simulation method was applied to study the solvent effect. It revealed that the relative growth rates of the main crystal habit faces changed a lot, which made the most morphologically important habit face shift from (001) face to (100) face due to polar groups or atoms exposure and hence a large solvent interaction. The prism habit predicted by a modified attachment energy (AE) model agreed well with the observed experimental morphology grown from the acetone solution. This prediction method may help for a solvent selection to improve the morphology in the drug crystallization process.

Comparative Analyses of Creep Models of a Solid Propellant

NASA Astrophysics Data System (ADS)

Zhang, J. B.; Lu, B. J.; Gong, S. F.; Zhao, S. P.

2018-05-01

The creep experiments of a solid propellant samples under five different stresses are carried out at 293.15 K and 323.15 K. In order to express the creep properties of this solid propellant, the viscoelastic model i.e. three Parameters solid, three Parameters fluid, four Parameters solid, four Parameters fluid and exponential model are involved. On the basis of the principle of least squares fitting, and different stress of all the parameters for the models, the nonlinear fitting procedure can be used to analyze the creep properties. The study shows that the four Parameters solid model can best express the behavior of creep properties of the propellant samples. However, the three Parameters solid and exponential model cannot very well reflect the initial value of the creep process, while the modified four Parameters models are found to agree well with the acceleration characteristics of the creep process.

Development of a ReaxFF reactive force field for ammonium nitrate and application to shock compression and thermal decomposition.

PubMed

Shan, Tzu-Ray; van Duin, Adri C T; Thompson, Aidan P

2014-02-27

We have developed a new ReaxFF reactive force field parametrization for ammonium nitrate. Starting with an existing nitramine/TATB ReaxFF parametrization, we optimized it to reproduce electronic structure calculations for dissociation barriers, heats of formation, and crystal structure properties of ammonium nitrate phases. We have used it to predict the isothermal pressure-volume curve and the unreacted principal Hugoniot states. The predicted isothermal pressure-volume curve for phase IV solid ammonium nitrate agreed with electronic structure calculations and experimental data within 10% error for the considered range of compression. The predicted unreacted principal Hugoniot states were approximately 17% stiffer than experimental measurements. We then simulated thermal decomposition during heating to 2500 K. Thermal decomposition pathways agreed with experimental findings.

Hirshfeld atom refinement.

PubMed

Capelli, Silvia C; Bürgi, Hans-Beat; Dittrich, Birger; Grabowsky, Simon; Jayatilaka, Dylan

2014-09-01

Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustrated via the example of crystalline ammonia. The new HAR method is then applied to X-ray diffraction data of the dipeptide Gly-l-Ala measured at 12, 50, 100, 150, 220 and 295 K, using Hartree-Fock and BLYP density functional theory electron densities and three different basis sets. All positions and anisotropic displacement parameters (ADPs) are freely refined without constraints or restraints - even those for hydrogen atoms. The results are systematically compared with those from neutron diffraction experiments at the temperatures 12, 50, 150 and 295 K. Although non-hydrogen-atom ADPs differ by up to three combined standard uncertainties (csu's), all other structural parameters agree within less than 2 csu's. Using our best calculations (BLYP/cc-pVTZ, recommended for organic molecules), the accuracy of determining bond lengths involving hydrogen atoms from HAR is better than 0.009 Å for temperatures of 150 K or below; for hydrogen-atom ADPs it is better than 0.006 Å(2) as judged from the mean absolute X-ray minus neutron differences. These results are among the best ever obtained. Remarkably, the precision of determining bond lengths and ADPs for the hydrogen atoms from the HAR procedure is comparable with that from the neutron measurements - an outcome which is obtained with a routinely achievable resolution of the X-ray data of 0.65 Å.

Hirshfeld atom refinement

PubMed Central

Capelli, Silvia C.; Bürgi, Hans-Beat; Dittrich, Birger; Grabowsky, Simon; Jayatilaka, Dylan

2014-01-01

Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustrated via the example of crystalline ammonia. The new HAR method is then applied to X-ray diffraction data of the dipeptide Gly–l-Ala measured at 12, 50, 100, 150, 220 and 295 K, using Hartree–Fock and BLYP density functional theory electron densities and three different basis sets. All positions and anisotropic displacement parameters (ADPs) are freely refined without constraints or restraints – even those for hydrogen atoms. The results are systematically compared with those from neutron diffraction experiments at the temperatures 12, 50, 150 and 295 K. Although non-hydrogen-atom ADPs differ by up to three combined standard uncertainties (csu’s), all other structural parameters agree within less than 2 csu’s. Using our best calculations (BLYP/cc-pVTZ, recommended for organic molecules), the accuracy of determining bond lengths involving hydrogen atoms from HAR is better than 0.009 Å for temperatures of 150 K or below; for hydrogen-atom ADPs it is better than 0.006 Å2 as judged from the mean absolute X-ray minus neutron differences. These results are among the best ever obtained. Remarkably, the precision of determining bond lengths and ADPs for the hydrogen atoms from the HAR procedure is comparable with that from the neutron measurements – an outcome which is obtained with a routinely achievable resolution of the X-ray data of 0.65 Å. PMID:25295177

Simulations of water nano-confined between corrugated planes

NASA Astrophysics Data System (ADS)

Zubeltzu, Jon; Artacho, Emilio

2017-11-01

Water confined to nanoscale widths in two dimensions between ideal planar walls has been the subject of ample study, aiming at understanding the intrinsic response of water to confinement, avoiding the consideration of the chemistry of actual confining materials. In this work, we study the response of such nanoconfined water to the imposition of a periodicity in the confinement by means of computer simulations, both using empirical potentials and from first-principles. For that we propose a periodic confining potential emulating the atomistic oscillation of the confining walls, which allows varying the lattice parameter and amplitude of the oscillation. We do it for a triangular lattice, with several values of the lattice parameter: one which is ideal for commensuration with layers of Ih ice and other values that would correspond to more realistic substrates. For the former, the phase diagram shows an overall rise of the melting temperature. The liquid maintains a bi-layer triangular structure, however, despite the fact that it is not favoured by the external periodicity. The first-principles liquid is significantly affected by the modulation in its layering and stacking even at relatively small amplitudes of the confinement modulation. Beyond some critical modulation amplitude, the hexatic phase present in flat confinement is replaced by a trilayer crystalline phase unlike any of the phases encountered for flat confinement. For more realistic lattice parameters, the liquid does not display higher tendency to freeze, but it clearly shows inhomogeneous behaviour as the strength of the rugosity increases. In spite of this expected inhomogeneity, the structural and dynamical response of the liquid is surprisingly insensitive to the external modulation. Although the first-principles calculations give a more triangular liquid than the one observed with empirical potentials (TIP4P/2005), both agree remarkably well for the main conclusions of the study.

Effect of Heat Input on Geometry of Austenitic Stainless Steel Weld Bead on Low Carbon Steel

NASA Astrophysics Data System (ADS)

Saha, Manas Kumar; Hazra, Ritesh; Mondal, Ajit; Das, Santanu

2018-05-01

Among different weld cladding processes, gas metal arc welding (GMAW) cladding becomes a cost effective, user friendly, versatile method for protecting the surface of relatively lower grade structural steels from corrosion and/or erosion wear by depositing high grade stainless steels onto them. The quality of cladding largely depends upon the bead geometry of the weldment deposited. Weld bead geometry parameters, like bead width, reinforcement height, depth of penetration, and ratios like reinforcement form factor (RFF) and penetration shape factor (PSF) determine the quality of the weld bead geometry. Various process parameters of gas metal arc welding like heat input, current, voltage, arc travel speed, mode of metal transfer, etc. influence formation of bead geometry. In the current experimental investigation, austenite stainless steel (316) weld beads are formed on low alloy structural steel (E350) by GMAW using 100% CO2 as the shielding gas. Different combinations of current, voltage and arc travel speed are chosen so that heat input increases from 0.35 to 0.75 kJ/mm. Nine number of weld beads are deposited and replicated twice. The observations show that weld bead width increases linearly with increase in heat input, whereas reinforcement height and depth of penetration do not increase with increase in heat input. Regression analysis is done to establish the relationship between heat input and different geometrical parameters of weld bead. The regression models developed agrees well with the experimental data. Within the domain of the present experiment, it is observed that at higher heat input, the weld bead gets wider having little change in penetration and reinforcement; therefore, higher heat input may be recommended for austenitic stainless steel cladding on low alloy steel.

Organisational Structure & Change

ERIC Educational Resources Information Center

National Centre for Vocational Education Research (NCVER), 2006

2006-01-01

Structural change is seen as a way to meet the challenges of the future that face many organisations. While some writers agree that broad-ranging structural change may not always transform an organisation or enhance its performance, others claim that innovation will be a major source of competitive advantage to organisations, particularly when…

Precise measurement of renal filtration and vascular parameters using a two-compartment model for dynamic contrast-enhanced MRI of the kidney gives realistic normal values.

PubMed

Tofts, Paul S; Cutajar, Marica; Mendichovszky, Iosif A; Peters, A Michael; Gordon, Isky

2012-06-01

To model the uptake phase of T(1)-weighted DCE-MRI data in normal kidneys and to demonstrate that the fitted physiological parameters correlate with published normal values. The model incorporates delay and broadening of the arterial vascular peak as it appears in the capillary bed, two distinct compartments for renal intravascular and extravascular Gd tracer, and uses a small-vessel haematocrit value of 24%. Four physiological parameters can be estimated: regional filtration K ( trans ) (ml min(-1) [ml tissue](-1)), perfusion F (ml min(-1) [100 ml tissue](-1)), blood volume v ( b ) (%) and mean residence time MRT (s). From these are found the filtration fraction (FF; %) and total GFR (ml min(-1)). Fifteen healthy volunteers were imaged twice using oblique coronal slices every 2.5 s to determine the reproducibility. Using parenchymal ROIs, group mean values for renal biomarkers all agreed with published values: K ( trans ): 0.25; F: 219; v ( b ): 34; MRT: 5.5; FF: 15; GFR: 115. Nominally cortical ROIs consistently underestimated total filtration (by ~50%). Reproducibility was 7-18%. Sensitivity analysis showed that these fitted parameters are most vulnerable to errors in the fixed parameters kidney T(1), flip angle, haematocrit and relaxivity. These renal biomarkers can potentially measure renal physiology in diagnosis and treatment. • Dynamic contrast-enhanced magnetic resonance imaging can measure renal function. • Filtration and perfusion values in healthy volunteers agree with published normal values. • Precision measured in healthy volunteers is between 7 and 15%.

Techniques for measuring particle size distribution of particulate matter emitted from animal feeding operations

USDA-ARS?s Scientific Manuscript database

Particle size distribution (PSD) is perhaps the most important physical parameter governing the airborne particle behavior. Various methods and techniques are available for conducting PSD analyses. Unfortunately, there is no single agreed upon method to determine the PSDs of particulate matter (PM) ...

Quantum interference of independently generated telecom-band single photons

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

Patel, Monika; Altepeter, Joseph B.; Huang, Yu-Ping

We report on high-visibility quantum interference of independently generated telecom O-band (1310 nm) single photons using standard single-mode fibers. The experimental data are shown to agree well with the results of simulations using a comprehensive quantum multimode theory without the need for any fitting parameter.

Inventory of main standards and parameters of the waterway network ("blue book") as amended by addenda 1 and 2

DOT National Transportation Integrated Search

1998-01-01

At its fortieth session, the UN/ECE Working Party on Inland Water Transport (SC.3) agreed to proceed with the drafting of the so-called "blue book" which would contain technical characteristics of European inland waterways and ports of international ...

The TAKEOVER TRIO

ERIC Educational Resources Information Center

Bots, Pieter W. G.; Hofstede, Gert Jan

2004-01-01

The TAKEOVER TRIO is a business game about a takeover. Three stakeholders (mother company, ailing daughter company, and potential buying company) must agree on a plan to prevent compulsory liquidation of the daughter. The primary learning objective is to make participants aware of the effect of negotiation process parameters on its outcome.…

A numerical model for the Serpens radio jet

NASA Astrophysics Data System (ADS)

Raga, A. C.; Curiel, S.; Rodríguez, L. F.; Cantó, J.

2000-12-01

The Serpens (``triple source'') radio continuum jet shows a series of aligned knots with ~ 1-2'' angular separations, forming a curved structure circumscribed within a cone of ~ 10o full opening angle. We present a high resolution, 3D numerical simulation of a jet with variable ejection direction and velocity with parameters appropriate for the Serpens jet, from which we obtain predictions of 3.6 cm radio continuum maps. We find that the general morphology of the radio emission, and the time evolution of the successive knots, qualitatively agree with 3.6 cm VLA observations of the Serpens radio jet. Based on observations with ISO, an ESA project with instruments funded by ESA Member States (especially the PI countries: France, Germany, the Netherlands and the United Kingdom) and with the participation of ISAS and NASA. Members of the Consortium on the ISOPHOT Serendipity Survey (CISS) are MPIA Heidelberg, ESA ISO SOC Villafranca, AIP Potsdam, IPAC Pasadena, Imperial College London.

Conditions where random phase approximation becomes exact in the high-density limit

NASA Astrophysics Data System (ADS)

Morawetz, Klaus; Ashokan, Vinod; Bala, Renu; Pathak, Kare Narain

2018-04-01

It is shown that, in d -dimensional systems, the vertex corrections beyond the random phase approximation (RPA) or G W approximation scales with the power d -β -α of the Fermi momentum if the relation between Fermi energy and Fermi momentum is ɛf˜pfβ and the interacting potential possesses a momentum power law of ˜p-α . The condition d -β -α <0 specifies systems where RPA is exact in the high-density limit. The one-dimensional structure factor is found to be the interaction-free one in the high-density limit for contact interaction. A cancellation of RPA and vertex corrections render this result valid up to second order in contact interaction. For finite-range potentials of cylindrical wires a large-scale cancellation appears and is found to be independent of the width parameter of the wire. The proposed high-density expansion agrees with the quantum Monte Carlo simulations.

Ultraviolet photometry from the Orbiting Astronomical Observatory. XXXIX - The structure of the eclipsing Wolf-Rayet binary V444 Cygni as derived from light curves between 2460 A and 3. 5 microns

NASA Technical Reports Server (NTRS)

Cherepashchuk, A. M.; Khaliullin, Kh. F.; Eaton, J. A.

1984-01-01

The WN5 component of V444 Cyg is characterized on the basis of light curves constructed using 1971 OAO observations at 425, 332, 298, and 246 nm and the broadband data at 2.2 and 3.5 microns of Hartmann (1978). Data and calculation results are presented in tables and graphs and discussed. Parameters estimated include core radius 2.9 solar radii, surface temperature 90,000 K, surface electron density 9 x 10 to the 12th/cu cm, surface outflow velocity 400 km/s, and terminal velocity (at about 10 solar radii) 2500 km/s, suggesting that the flow is He. These results are found to agree with the model of Wolf-Rayet atmospheres proposed by Beals (1929, 1944).

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

Li, Xuefang; Hecht, Ethan S.; Christopher, David M.

Much effort has been made to model hydrogen releases from leaks during potential failures of hydrogen storage systems. A reduced-order jet model can be used to quickly characterize these flows, with low computational cost. Notional nozzle models are often used to avoid modeling the complex shock structures produced by the underexpanded jets by determining an “effective” source to produce the observed downstream trends. In our work, the mean hydrogen concentration fields were measured in a series of subsonic and underexpanded jets using a planar laser Rayleigh scattering system. Furthermore, we compared the experimental data to a reduced order jet modelmore » for subsonic flows and a notional nozzle model coupled to the jet model for underexpanded jets. The values of some key model parameters were determined by comparisons with the experimental data. Finally, the coupled model was also validated against hydrogen concentrations measurements for 100 and 200 bar hydrogen jets with the predictions agreeing well with data in the literature.« less

A stochastic-dynamic model for global atmospheric mass field statistics

NASA Technical Reports Server (NTRS)

Ghil, M.; Balgovind, R.; Kalnay-Rivas, E.

1981-01-01

A model that yields the spatial correlation structure of atmospheric mass field forecast errors was developed. The model is governed by the potential vorticity equation forced by random noise. Expansion in spherical harmonics and correlation function was computed analytically using the expansion coefficients. The finite difference equivalent was solved using a fast Poisson solver and the correlation function was computed using stratified sampling of the individual realization of F(omega) and hence of phi(omega). A higher order equation for gamma was derived and solved directly in finite differences by two successive applications of the fast Poisson solver. The methods were compared for accuracy and efficiency and the third method was chosen as clearly superior. The results agree well with the latitude dependence of observed atmospheric correlation data. The value of the parameter c sub o which gives the best fit to the data is close to the value expected from dynamical considerations.

Medical beam monitor—Pre-clinical evaluation and future applications

NASA Astrophysics Data System (ADS)

Frais-Kölbl, Helmut; Griesmayer, Erich; Schreiner, Thomas; Georg, Dietmar; Pernegger, Heinz

2007-10-01

Future medical ion beam applications for cancer therapy which are based on scanning technology will require advanced beam diagnostics equipment. For a precise analysis of beam parameters we want to resolve time structures in the range of microseconds to nanoseconds. A prototype of an advanced beam monitor was developed by the University of Applied Sciences Wiener Neustadt and its research subsidiary Fotec in co-operation with CERN RD42, Ohio State University and the Jožef Stefan Institute in Ljubljana. The detector is based on polycrystalline Chemical Vapor Deposition (pCVD) diamond substrates and is equipped with readout electronics up to 2 GHz analog bandwidth. In this paper we present the design of the pCVD-detector system and results of tests performed in various particle accelerator based facilities. Measurements performed in clinical high energy photon beams agreed within 1.2% with results obtained by standard ionization chambers.

Experimental and density functional theory studies on benzalkonium ibuprofenate, a double active pharmaceutical ingredient.

PubMed

Safna Hussan, K P; Thayyil, M Shahin; Rajan, Vijisha K; Muraleedharan, K

2018-02-01

Molecular aspects of a double active pharmaceutical ingredient in ionic liquid form, benzalkonium ibuprofenate (BaIb), were studied using density functional theory (DFT/B3LYP/6-31+G (d, p)). A detailed discussion on optimized geometry, energy, heat and the enthalpy of BaIb was carried out. The computed vibrational results agree well with the experimental results. The stability and biological activity were compared to the parent drugs on the basis of global descriptive parameters. The electrophilic and nucleophilic sites were pointed out in the MESP structures well evidently. NBO analysis was also done to predict the relative aromaticity, delocalization effects and the contribution towards stabilization energy of the title compound. The information about non-covalent, non-ionic weak interaction between the cation and anion was obtained from the list of Mulliken charges and NBO analysis. Copyright © 2017 Elsevier Ltd. All rights reserved.

Structure changes in metastable and unstable foams probed by multispeckle diffusing light spectroscopy

NASA Astrophysics Data System (ADS)

Yuvchenko, S. A.; Tzyipin, D. V.; Isaeva, A. A.; Isaeva, E. A.; Ushakova, O. V.; Macheev, M. S.; Zimnyakov, D. A.

2018-04-01

The temporal evolution of the metastable and unstable foams had been studied. Diffusion wave spectroscopy was chosen as the diagnostic method, with calculation of the correlation time of the fluctuations in the intensity of the probing radiation. It was established that the correlation time increases with the time according to the power law with different parameters, depending on the type of the evolution and was found to be equal to 0.5 for the case of the metastable and to 2,52 for the unstable foam. It was also determined that the behaviour of the correlation time agrees well with the evolution of the characteristic dimensions of the scatterers in the form of bubbles in the medium, which can be used for contactless monitoring of the foaming processes in the production of the foam-like materials for various applications, for example, in the synthesis of the biocompatible polymer matrices - scaffolds.

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

Vidmer, Alexandre, E-mail: alexandre@vidmer.com; Sclauzero, Gabriele; Pasquarello, Alfredo

The infrared absorption spectra of jennite, tobermorite 14 Å, anomalous tobermorite 11 Å, and normal tobermorite 11 Å are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized resulting in structures which agree with previous studies. The vibrational frequencies and modes are obtained for each mineral. The vibrational density of states is analyzed through extensive projections on silicon tetrahedra, oxygen atoms, OH groups, and water molecules. The coupling with the electric field is achieved through the use of density functional perturbation theory, which yields Born effective charges and dielectric constants. The simulated absorption spectra reproducemore » well the experimental spectra, thereby allowing for a detailed interpretation of the spectral features in terms of the underlying vibrational modes. In the far-infrared part of the absorption spectra, the interplay between Ca and Si related vibrations leads to differences which are sensitive to the calcium/silicon ratio of the mineral.« less

Fracture mechanics approach to estimate fatigue lives of welded lap-shear specimens

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

Lam, Poh -Sang; Pan, Jwo

A full range of stress intensity factor solutions for a kinked crack with finite length is developed as a function of weld width and the sheet thickness. When used with the main crack solutions (global stress intensity factors) in terms of the applied load and the specimen geometric parameters, the fatigue lived of the kinked crack can be estimated for the laser-welded lap-shear specimens. The predicted curve for the load range-fatigue life passes through the cluster of experimental data and is in good agreement. A classical solution associated with an infinitesimal kink is also employed. Furthermore, its life prediction tendsmore » to overestimate the actual fatigue life. In addition, the traditional fatigue life estimation based on structural stress is performed for completeness. As a result, this non-fracture mechanics approach only agrees well with the experimental data under high cyclic load conditions.« less

Fracture mechanics approach to estimate fatigue lives of welded lap-shear specimens

DOE PAGES

Lam, Poh -Sang; Pan, Jwo

2015-06-29

A full range of stress intensity factor solutions for a kinked crack with finite length is developed as a function of weld width and the sheet thickness. When used with the main crack solutions (global stress intensity factors) in terms of the applied load and the specimen geometric parameters, the fatigue lived of the kinked crack can be estimated for the laser-welded lap-shear specimens. The predicted curve for the load range-fatigue life passes through the cluster of experimental data and is in good agreement. A classical solution associated with an infinitesimal kink is also employed. Furthermore, its life prediction tendsmore » to overestimate the actual fatigue life. In addition, the traditional fatigue life estimation based on structural stress is performed for completeness. As a result, this non-fracture mechanics approach only agrees well with the experimental data under high cyclic load conditions.« less

Modeling of biodynamic responses distributed at the fingers and the palm of the human hand-arm system.

PubMed

Dong, Ren G; Dong, Jennie H; Wu, John Z; Rakheja, Subhash

2007-01-01

The objective of this study is to develop analytical models for simulating driving-point biodynamic responses distributed at the fingers and palm of the hand under vibration along the forearm direction (z(h)-axis). Two different clamp-like model structures are formulated to analyze the distributed responses at the fingers-handle and palm-handle interfaces, as opposed to the single driving point invariably considered in the reported models. The parameters of the proposed four- and five degrees-of-freedom models are identified through minimization of an rms error function of the model and measured responses under different hand actions, namely, fingers pull, push only, grip only, and combined push and grip. The results show that the responses predicted from both models agree reasonably well with the measured data in terms of distributed as well total impedance magnitude and phase. The variations in the identified model parameters under different hand actions are further discussed in view of the biological system behavior. The proposed models are considered to serve as useful tools for design and assessment of vibration isolation methods, and for developing a hand-arm simulator for vibration analysis of power tools.

Evaluating the effects of modeling errors for isolated finite three-dimensional targets

NASA Astrophysics Data System (ADS)

Henn, Mark-Alexander; Barnes, Bryan M.; Zhou, Hui

2017-10-01

Optical three-dimensional (3-D) nanostructure metrology utilizes a model-based metrology approach to determine critical dimensions (CDs) that are well below the inspection wavelength. Our project at the National Institute of Standards and Technology is evaluating how to attain key CD and shape parameters from engineered in-die capable metrology targets. More specifically, the quantities of interest are determined by varying the input parameters for a physical model until the simulations agree with the actual measurements within acceptable error bounds. As in most applications, establishing a reasonable balance between model accuracy and time efficiency is a complicated task. A well-established simplification is to model the intrinsically finite 3-D nanostructures as either periodic or infinite in one direction, reducing the computationally expensive 3-D simulations to usually less complex two-dimensional (2-D) problems. Systematic errors caused by this simplified model can directly influence the fitting of the model to the measurement data and are expected to become more apparent with decreasing lengths of the structures. We identify these effects using selected simulation results and present experimental setups, e.g., illumination numerical apertures and focal ranges, that can increase the validity of the 2-D approach.

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset.

PubMed

Shirts, Michael R; Klein, Christoph; Swails, Jason M; Yin, Jian; Gilson, Michael K; Mobley, David L; Case, David A; Zhong, Ellen D

2017-01-01

We describe our efforts to prepare common starting structures and models for the SAMPL5 blind prediction challenge. We generated the starting input files and single configuration potential energies for the host-guest in the SAMPL5 blind prediction challenge for the GROMACS, AMBER, LAMMPS, DESMOND and CHARMM molecular simulation programs. All conversions were fully automated from the originally prepared AMBER input files using a combination of the ParmEd and InterMol conversion programs. We find that the energy calculations for all molecular dynamics engines for this molecular set agree to better than 0.1 % relative absolute energy for all energy components, and in most cases an order of magnitude better, when reasonable choices are made for different cutoff parameters. However, there are some surprising sources of statistically significant differences. Most importantly, different choices of Coulomb's constant between programs are one of the largest sources of discrepancies in energies. We discuss the measures required to get good agreement in the energies for equivalent starting configurations between the simulation programs, and the energy differences that occur when simulations are run with program-specific default simulation parameter values. Finally, we discuss what was required to automate this conversion and comparison.

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

PubMed Central

Shirts, Michael R.; Klein, Christoph; Swails, Jason M.; Yin, Jian; Gilson, Michael K.; Mobley, David L.; Case, David A.; Zhong, Ellen D.

2017-01-01

We describe our efforts to prepare common starting structures and models for the SAMPL5 blind prediction challenge. We generated the starting input files and single configuration potential energies for the host-guest in the SAMPL5 blind prediction challenge for the GROMACS, AMBER, LAMMPS, DESMOND and CHARMM molecular simulation programs. All conversions were fully automated from the originally prepared AMBER input files using a combination of the ParmEd and InterMol conversion programs. We find that the energy calculations for all molecular dynamics engines for this molecular set agree to a better than 0.1% relative absolute energy for all energy components, and in most cases an order of magnitude better, when reasonable choices are made for different cutoff parameters. However, there are some surprising sources of statistically significant differences. Most importantly, different choices of Coulomb’s constant between programs are one of the largest sources of discrepancies in energies. We discuss the measures required to get good agreement in the energies for equivalent starting configurations between the simulation programs, and the energy differences that occur when simulations are run with program-specific default simulation parameter values. Finally, we discuss what was required to automate this conversion and comparison. PMID:27787702

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

NASA Astrophysics Data System (ADS)

Shirts, Michael R.; Klein, Christoph; Swails, Jason M.; Yin, Jian; Gilson, Michael K.; Mobley, David L.; Case, David A.; Zhong, Ellen D.

2017-01-01

We describe our efforts to prepare common starting structures and models for the SAMPL5 blind prediction challenge. We generated the starting input files and single configuration potential energies for the host-guest in the SAMPL5 blind prediction challenge for the GROMACS, AMBER, LAMMPS, DESMOND and CHARMM molecular simulation programs. All conversions were fully automated from the originally prepared AMBER input files using a combination of the ParmEd and InterMol conversion programs. We find that the energy calculations for all molecular dynamics engines for this molecular set agree to better than 0.1 % relative absolute energy for all energy components, and in most cases an order of magnitude better, when reasonable choices are made for different cutoff parameters. However, there are some surprising sources of statistically significant differences. Most importantly, different choices of Coulomb's constant between programs are one of the largest sources of discrepancies in energies. We discuss the measures required to get good agreement in the energies for equivalent starting configurations between the simulation programs, and the energy differences that occur when simulations are run with program-specific default simulation parameter values. Finally, we discuss what was required to automate this conversion and comparison.

Correlation between physical properties and ultrasonic relaxation parameters in transition metal tellurite glasses

NASA Astrophysics Data System (ADS)

Abd El-Moneim, A.

2003-07-01

The correlation between activation energy of ultrasonic relaxation process through the temperature range from 140 to 300 K and some physical properties has been investigated in pure TeO 2 and transition metal TeO 2-V 2O 5 and TeO 2-MoO 3 glasses according to Bridge and Patel's theory. The oxygen density (loss centers), number of two-well systems, hopping distance and mechanical relaxation time have been calculated in these glasses from the data of density, bulk modulus and stretching force constant of the glass. It has been found that the acoustic activation energy increased linearly with both the oxygen density and the number of two-well systems. The correlation between the acoustic activation energy and bulk modulus was achieved through the stretching force constant of the network and other structural parameters. Moreover, the experimental values of activation energy (V) agree well with those calculated from an empirical equation presented in this study in the form V=2.9×10 -7 F( F/ K) 3.37, where F is the stretching force constant of the glass and K is the experimental bulk modulus.

Performance characterization of a Bosch CO sub 2 reduction subsystem

NASA Technical Reports Server (NTRS)

Heppner, D. B.; Hallick, T. M.; Schubert, F. H.

1980-01-01

The performance of Bosch hardware at the subsystem level (up to five-person capacity) in terms of five operating parameters was investigated. The five parameters were: (1) reactor temperature, (2) recycle loop mass flow rate, (3) recycle loop gas composition (percent hydrogen), (4) recycle loop dew point and (5) catalyst density. Experiments were designed and conducted in which the five operating parameters were varied and Bosch performance recorded. A total of 12 carbon collection cartridges provided over approximately 250 hours of operating time. Generally, one cartridge was used for each parameter that was varied. The Bosch hardware was found to perform reliably and reproducibly. No startup, reaction initiation or carbon containment problems were observed. Optimum performance points/ranges were identified for the five parameters investigated. The performance curves agreed with theoretical projections.

Advanced materials for 193-nm resists

NASA Astrophysics Data System (ADS)

Ushirogouchi, Tohru; Asakawa, Koji; Shida, Naomi; Okino, Takeshi; Saito, Satoshi; Funaki, Yoshinori; Takaragi, Akira; Tsutsumi, Kentaro; Nakano, Tatsuya

2000-06-01

Acrylate monomers containing alicyclic side chains featuring a series of polar substituent groups were assumed to be model compounds. Solubility parameters were calculated for the corresponding acrylate polymers. These acrylate monomers were synthesized using a novel aerobic oxidation reaction employing N-hydroxyphtalimide (NHPI) as a catalyst, and then polymerized. These reactions were confirmed to be applicable for the mass-production of those compounds. The calculation results agreed with the hydrophilic parameters measured experimentally. Moreover, the relationship between the resist performance and the above-mentioned solubility parameter has been studied. As a result, a correlation between the resist performance and the calculated solubility parameter was observed. Finally, resolution of 0.13-micron patterns, based on the 1G DRAM design rule, could be successfully fabricated by optimizing the solubility parameter and the resist composition.

Solar Proton Transport within an ICRU Sphere Surrounded by a Complex Shield: Combinatorial Geometry

NASA Technical Reports Server (NTRS)

Wilson, John W.; Slaba, Tony C.; Badavi, Francis F.; Reddell, Brandon D.; Bahadori, Amir A.

2015-01-01

The 3DHZETRN code, with improved neutron and light ion (Z (is) less than 2) transport procedures, was recently developed and compared to Monte Carlo (MC) simulations using simplified spherical geometries. It was shown that 3DHZETRN agrees with the MC codes to the extent they agree with each other. In the present report, the 3DHZETRN code is extended to enable analysis in general combinatorial geometry. A more complex shielding structure with internal parts surrounding a tissue sphere is considered and compared against MC simulations. It is shown that even in the more complex geometry, 3DHZETRN agrees well with the MC codes and maintains a high degree of computational efficiency.

Prevalence of cysts in seminal tract and abnormal semen parameters in patients with autosomal dominant polycystic kidney disease.

PubMed

Torra, Roser; Sarquella, Joaquim; Calabia, Jordi; Martí, Jordi; Ars, Elisabet; Fernández-Llama, Patricia; Ballarin, Jose

2008-05-01

Autosomal dominant polycystic kidney disease is a systemic disorder with a wide range of extrarenal involvement. The scope of this study was to analyze the prevalence of seminal cysts and to correlate these findings with the sperm parameters in patients with autosomal dominant polycystic kidney disease. A prospective study enrolled 30 adult men with autosomal dominant polycystic kidney disease. Of these 30 patients, 22 agreed to provide a semen sample for analysis, and 28 of 30 agreed to undergo an ultrasound rectal examination. Data obtained from the semen tests and from the ultrasound study were compared. Cysts in the seminal tract were present in 10 (43.47%) of 28 individuals. Twenty of 22 patients showed abnormal semen parameters, with asthenozoospermia as the most common finding. No correlation between ultrasound findings and sperm abnormalities was observed. The presence of cysts in the seminal tract is remarkably high (43.47%); however, this finding does not correlate with sperm abnormalities, which are also a frequent finding, especially asthenozoospermia. This semen abnormality is probably related to the abnormal function of polycystins. More attention should be paid to reproductive aspects in the initial evaluation of patients with autosomal dominant polycystic kidney disease before their ability to conceive is further impaired by uremia.

InAs/Ga(In)Sb type-II superlattices short/middle dual color infrared detectors

NASA Astrophysics Data System (ADS)

Shi, Yanli; Hu, Rui; Deng, Gongrong; He, Wenjing; Feng, Jiangmin; Fang, Mingguo; Li, Xue; Deng, Jun

2015-06-01

Short wavelength and middle wavelength dual color infrared detector were designed and prepared with InAs/Ga(In)Sb type-II superlattices materials. The Crosslight software was used to calculate the relation between wavelength and material parameter such as thickness of InAs, GaSb, then energy strucutre of 100 periods 8ML/8ML InAs/GaSb and the absorption wavelength was calculated. After fixing InAs/GaSb thickness parameter, devices with nBn and pin structure were designed and prepared to compare performance of these two structures. Comparison results showed both structure devices were available for high temperature operation which black detectivity under 200K were 7.9×108cmHz1/2/W for nBn and 1.9×109cmHz1/2/W for pin respectively. Considering the simultaneous readout requirement for further FPAs application the NIP/PIN InAs/GaSb dual-color structure was grown by MBE method. Both two mesas and one mesa devices structure were designed and prepared to appreciate the short/middle dual color devices. Cl2-based ICP etching combined with phosphoric acid based chemicals were utilized to form mesas, silicon dioxide was deposited via PECVD as passivation layer. Ti/Au was used as metallization. Once the devices were finished, the electro-optical performance was measured. Measurement results showed that optical spectrum response with peak wavelength of 2.7μm and 4.3μm under 77K temperature was gained, the test results agree well with calculated results. Peak detectivity was measured as 2.08×1011cmHz1/2/W and 6.2×1010cmHz1/2/W for short and middle wavelength infrared detector respectively. Study results disclosed that InAs/Ga(In)Sb type-II SLs is available for both short and middle wavelength infrared detecting with good performance by simply altering the thickness of InAs layer and GaSb layer.

Substitution of Li for Cu in Cu2ZnSnS4: Toward Wide Band Gap Absorbers with Low Cation Disorder for Thin Film Solar Cells.

PubMed

Lafond, A; Guillot-Deudon, C; Vidal, J; Paris, M; La, C; Jobic, S

2017-03-06

The substitution of lithium for copper in Cu 2 ZnSnS 4 (CZTS) has been experimentally and theoretically investigated. Formally, the (Cu 1-x Li x )ZnSnS 4 system exhibits two well-defined solid solutions. Indeed, single crystal structural analyses demonstrate that the low (x < 0.4) and high (x > 0.6) lithium-content compounds adopt the kesterite structure and the wurtz-kesterite structure, respectively. For x between 0.4 and 0.6, the two aforementioned structure types coexist. Moreover, 119 Sn NMR analyses carried out on a (Cu 0.7 Li 0.3 ) 2 ZnSnS 4 sample clearly indicate that lithium replaces copper preferentially on two of the three available 2-fold crystallographic sites commonly occupied by Cu and Zn in disordered kesterite. Furthermore, the observed individual lines in the NMR spectrum suggest that the propensity of Cu and Zn atoms to be randomly distributed over the 2c and 2d crystallographic sites is lowered when lithium is partially substituted for copper. Additionally, the first-principles calculations provide insights into the arrangement of Li atoms as a function of the Cu/Zn disorder and its effect on the structural (lattice parameters) and optical properties of CZTS (band gap evolution). Those calculations agree with the experimental observations and account for the evolutions of the unit cell parameters as well as for the increase of band gap when the Li-content increases. The calculation of the formation enthalpy of point defect unambiguously indicates that Li modifies the Cu/Zn disorder in a manner similar to the change of Cu/Zn disorder induced by Ag alloying. Overall, it was found that Li alloying is a versatile way of tuning the optoelectronic properties of CZTS making it a good candidate as wide band gap materials for the top cells of tandem solar cells.

Micrometer-sized Water Ice Particles for Planetary Science Experiments: Influence of Surface Structure on Collisional Properties

NASA Astrophysics Data System (ADS)

Gaertner, Sabrina; Gundlach, Bastian; Headen, Thomas F.; Ratte, Judy; Oesert, Joachim; Gorb, Stanislav N.; Youngs, Tristan G. A.; Bowron, Daniel T.; Blum, Jürgen; Fraser, Helen

2018-06-01

Models and observations suggest that particle aggregation at and beyond the snowline is aided by water ice. As icy particles play such a crucial role in the earliest stages of planet formation, many laboratory studies have exploited their collisional properties across a wide range of parameters (particle size, impact velocity, temperature T, and pressure P).However, not all of these parameters have always been varied systematically, leading to apparently contradictory results on collision outcomes. Previous experiments only agreed that a temperature dependence set in above ≈210 K. Open questions remain as to what extent the structural properties of the particles themselves dictate collision outcomes. The P–T gradients in protoplanetary disks mean that the ices are constantly processed, undergoing phase changes between different solid phases and the gas phase. To understand how effectively collision experiments reproduce protoplanetary disk conditions, environmental impacts on particle structure need to be investigated.We characterized the bulk and surface structure of icy particles used in collision experiments, exploiting the unique capabilities of the NIMROD neutron scattering instrument. Varying temperature at a constant pressure of around 30 mbar, we studied structural alterations to determine which of the observed properties matches the temperature dependencies observed in collisional behaviour.Our icy grains are formed under liquid nitrogen and heated from 103 to 247 K. As a result, they undergo changes in the crystalline ice-phase, sublimation, sintering and surface pre-melting. An increase in the thickness of the diffuse surface layer from ≈10 to ≈30 Å (≈2.5 to 12 bilayers) suggests increased molecular mobility at temperatures above ≈210 K.Because none of the other changes ties in with the temperature trends in collisional outcomes, we conclude that the diffuse interface plays a key role in collision experiments at these temperatures. Consequently, the P–T environment may have a larger influence on collision outcomes than previously thought.

An Active-Learning Assignment Involving Peer-to-Peer Presentations to Improve Pharmacy Students’ Attitudes and Knowledge of Dietary Supplements

PubMed Central

Singh, Renu F.; Best, Brookie M.; Freedman, Beverley A.; Morello, Candis M.

2012-01-01

Objective. To design and implement a small-group self-guided active-learning format for a complementary and alternative medicine (CAM) curriculum, and assess changes in first-year doctor of pharmacy (PharmD) students' attitudes and knowledge of CAM. Design. Students received an overview CAM lecture from a faculty member, and brief presentations with defined parameters on natural products from their peers. Assessment. Based on pre- and post-intervention survey responses, the percentage of students who strongly agreed about the importance of CAM in pharmacy practice increased from 28% to 55% and the percentage of students who agreed or strongly agreed about the harmful effects of dietary supplements increased from 60% to 96%. Overall, students' attitude toward and self-assessed knowledge of dietary supplements improved significantly from pre- to post-intervention survey. Conclusion. Small-group self-guided learning of CAM, followed by peer presentations on dietary supplements, was successful in significantly improving pharmacy students' attitude toward and knowledge of CAM. PMID:22919089

An active-learning assignment involving peer-to-peer presentations to improve pharmacy students' attitudes and knowledge of dietary supplements.

PubMed

Atayee, Rabia S; Singh, Renu F; Best, Brookie M; Freedman, Beverley A; Morello, Candis M

2012-08-10

To design and implement a small-group self-guided active-learning format for a complementary and alternative medicine (CAM) curriculum, and assess changes in first-year doctor of pharmacy (PharmD) students' attitudes and knowledge of CAM. Students received an overview CAM lecture from a faculty member, and brief presentations with defined parameters on natural products from their peers. Based on pre- and post-intervention survey responses, the percentage of students who strongly agreed about the importance of CAM in pharmacy practice increased from 28% to 55% and the percentage of students who agreed or strongly agreed about the harmful effects of dietary supplements increased from 60% to 96%. Overall, students' attitude toward and self-assessed knowledge of dietary supplements improved significantly from pre- to post-intervention survey. Small-group self-guided learning of CAM, followed by peer presentations on dietary supplements, was successful in significantly improving pharmacy students' attitude toward and knowledge of CAM.

Polarimetría de las atmósferas de Urano y Neptuno

NASA Astrophysics Data System (ADS)

López Sisterna, C.; Gil-Hutton, R.

2015-08-01

We present imaging polarimetry for Uranus and Neptune, the observations were taken with the 2.15 m telescope at CASLEO. The patterns observed for both planets turn to be centro-symmetric; unlike the observations on Jupiter and Saturn. However, the Stokes parameters introduce large errors on the degree of polarization, and the radial Stokes parameters are used instead. We obtain that the radial limb polarization is about 0.20. Further, we corrected the parameters for seeing, and compared the results with analytical models of semi-infinite and finite Rayleigh scattering atmospheres. From this comparison we conclude the polarization agrees with the semi-infinite Rayleigh scattering atmosphere.

Consequences of urban pollution upon skin status. A controlled study in Shanghai area.

PubMed

Lefebvre, M-A; Pham, D-M; Boussouira, B; Qiu, H; Ye, C; Long, X; Chen, R; Gu, W; Laurent, A; Nguyen, Q-L

2016-06-01

After preliminary studies aimed at measuring pertinent biochemical parameters, potentially modified in subjects exposed to bad environmental conditions, a dedicated study was performed in Shanghai city to evaluate the effect of Urban pollution upon human skin and to collect feedback from the volunteers under study. This study was performed during summer 2008 in two different districts of Shanghai, on 159 local residents: 79 subjects from Xu Jia Hui (a centre Shanghainese area), more exposed to pollution, and 80 subjects from Chong Ming, an agricultural region closely located north of Shanghai (<100 kms) and less exposed to pollution, according to official data. Biochemical parameters were measured on skin, and feedback from volunteers was collected through a graduated 'Likert scale' questionnaire under a point scale (strongly agree, agree, disagree, strongly disagree and none). The study demonstrated significant differences in several biochemical parameters measured in Chong Ming area, as compared to Urban area, with an increased ratio of squalene/lipids, a lower level of lactic acid and a better cohesion of stratum corneum. Both sebum excretion rate and sebum casual levels did not differ between the two districts. The volunteer's feedback evidenced a perceived link between pollution and their skin problems. This study demonstrated a significant impact of the pollution upon the skin status, as illustrated by changes in superficial biochemical parameters and volunteers' perception. © 2015 Society of Cosmetic Scientists and the Société Française de Cosmétologie.

Elucidation of electronic structure by the analysis of hyperfine interactions: The MnH A 7Π-X 7Sigma + (0,0) band

NASA Astrophysics Data System (ADS)

Varberg, Thomas D.; Field, Robert W.; Merer, Anthony J.

1991-08-01

We present a complete analysis of the hyperfine structure of the MnH A 7Π-X 7Σ+ (0,0) band near 5680 Å, studied with sub-Doppler resolution by intermodulated fluorescence spectroscopy. Magnetic hyperfine interactions involving both the 55Mn (I=5/2) and 1H (I=1/2) nuclear spins are observed as well as 55Mn electric quadrupole effects. The manganese Fermi contact interaction in the X 7Σ+ state is the dominant contributor to the observed hyperfine splittings; the ΔF=0, ΔN=0, ΔJ=±1 matrix elements of this interaction mix the electron spin components of the ground state quite strongly at low N, destroying the ``goodness'' of J as a quantum number and inducing rotationally forbidden, ΔJ=±2 and ±3 transitions. The hyperfine splittings of over 50 rotational transitions covering all 7 spin components of both states were analyzed and fitted by least squares, allowing the accurate determination of 14 different hyperfine parameters. Using single electronic configurations to describe the A 7Π and X 7Σ+ states and Herman-Skillman atomic radial wave functions to represent the molecular orbitals, we calculated a priori values for the 55Mn and 1H hyperfine parameters which agree closely with experiment. We show that the five high-spin coupled Mn 3d electrons do not contribute to the manganese hyperfine structure but are responsible for the observed proton magnetic dipolar couplings. Furthermore, the results suggest that the Mn 3d electrons are not significantly involved in bonding and demonstrate that the molecular hyperfine interactions may be quantitatively understood using simple physical interpretations.

Modal identification of structures by a novel approach based on FDD-wavelet method

NASA Astrophysics Data System (ADS)

Tarinejad, Reza; Damadipour, Majid

2014-02-01

An important application of system identification in structural dynamics is the determination of natural frequencies, mode shapes and damping ratios during operation which can then be used for calibrating numerical models. In this paper, the combination of two advanced methods of Operational Modal Analysis (OMA) called Frequency Domain Decomposition (FDD) and Continuous Wavelet Transform (CWT) based on novel cyclic averaging of correlation functions (CACF) technique are used for identification of dynamic properties. By using this technique, the autocorrelation of averaged correlation functions is used instead of original signals. Integration of FDD and CWT methods is used to overcome their deficiency and take advantage of the unique capabilities of these methods. The FDD method is able to accurately estimate the natural frequencies and mode shapes of structures in the frequency domain. On the other hand, the CWT method is in the time-frequency domain for decomposition of a signal at different frequencies and determines the damping coefficients. In this paper, a new formulation applied to the wavelet transform of the averaged correlation function of an ambient response is proposed. This application causes to accurate estimation of damping ratios from weak (noise) or strong (earthquake) vibrations and long or short duration record. For this purpose, the modified Morlet wavelet having two free parameters is used. The optimum values of these two parameters are obtained by employing a technique which minimizes the entropy of the wavelet coefficients matrix. The capabilities of the novel FDD-Wavelet method in the system identification of various dynamic systems with regular or irregular distribution of mass and stiffness are illustrated. This combined approach is superior to classic methods and yields results that agree well with the exact solutions of the numerical models.

Competence training in evidence-based medicine for patients, patient counsellors, consumer representatives and health care professionals in Austria: a feasibility study.

PubMed

Berger, Bettina; Gerlach, Anja; Groth, Sylvia; Sladek, Ulla; Ebner, Katharina; Mühlhauser, Ingrid; Steckelberg, Anke

2013-01-01

Informed and shared decision-making require competences for both partners - healthcare professionals and patients. There is a lack of training courses in evidence-based medicine for patients and counsellors. We investigated feasibility, acceptability and the potential effects of a 2 x 2.5 days training course on critical health competences in patients, patient counsellors, consumer representatives and healthcare professionals in Austria. We adapted a previously developed curriculum for patient and consumer representatives. The adaptation comprised the specific needs of our target group in Austria and was founded on Carl Rogers' theory of person-centred education. For the formative evaluation a questionnaire was applied to address the domains: 1) organisational conditions (time and duration of the course, location, and information given in advance, registration); 2) assistance outside the courses; 3) teaching methods (performance of lecturers, teaching materials, structure of modules and blocks) and 4) satisfaction; 5) subjective assessment of competences. Participants evaluated the course, using a 5-point Likert scale. Long-term implementation was assessed using semi-structured interviews three to six months after the course. To estimate the increase in critical health competences we used the validated Critical Health Competence Test (CHC test). Eleven training courses were conducted including 142 participants: patients (n=21); self-help group representatives (n=17); professional counsellors (n=29); healthcare professionals (n=10); psychologists (n=8); teachers (n=10) and others (n=29). 97 out of 142 (68 %) participants returned the questionnaire. On average, participants strongly agreed or agreed to 1) organisational conditions: 71 % / 23 %; 2) assistance outside the courses: 96 % / 10 %; 3) teaching methods: 60 % / 28 %; and 4) satisfaction: 78 % / 20 %, respectively. Interviews showed that the training course raised awareness, activated and empowered participants. Participants passed the CHC test with mean person parameters of 463±111 (pre-test, n=120) and 547±135 (post-test, n=91). For participants who returned both tests (n=71) person parameters were comparable: pre-test 466±121 versus post-test 574±100, p<0,001. Training in evidence-based medicine for patients, patient counsellors, consumer representatives and healthcare professionals is feasible. For a broad implementation, train-the trainer courses and further research are needed. Copyright © 2012. Published by Elsevier GmbH.

The signaling petri net-based simulator: a non-parametric strategy for characterizing the dynamics of cell-specific signaling networks.

PubMed

Ruths, Derek; Muller, Melissa; Tseng, Jen-Te; Nakhleh, Luay; Ram, Prahlad T

2008-02-29

Reconstructing cellular signaling networks and understanding how they work are major endeavors in cell biology. The scale and complexity of these networks, however, render their analysis using experimental biology approaches alone very challenging. As a result, computational methods have been developed and combined with experimental biology approaches, producing powerful tools for the analysis of these networks. These computational methods mostly fall on either end of a spectrum of model parameterization. On one end is a class of structural network analysis methods; these typically use the network connectivity alone to generate hypotheses about global properties. On the other end is a class of dynamic network analysis methods; these use, in addition to the connectivity, kinetic parameters of the biochemical reactions to predict the network's dynamic behavior. These predictions provide detailed insights into the properties that determine aspects of the network's structure and behavior. However, the difficulty of obtaining numerical values of kinetic parameters is widely recognized to limit the applicability of this latter class of methods. Several researchers have observed that the connectivity of a network alone can provide significant insights into its dynamics. Motivated by this fundamental observation, we present the signaling Petri net, a non-parametric model of cellular signaling networks, and the signaling Petri net-based simulator, a Petri net execution strategy for characterizing the dynamics of signal flow through a signaling network using token distribution and sampling. The result is a very fast method, which can analyze large-scale networks, and provide insights into the trends of molecules' activity-levels in response to an external stimulus, based solely on the network's connectivity. We have implemented the signaling Petri net-based simulator in the PathwayOracle toolkit, which is publicly available at http://bioinfo.cs.rice.edu/pathwayoracle. Using this method, we studied a MAPK1,2 and AKT signaling network downstream from EGFR in two breast tumor cell lines. We analyzed, both experimentally and computationally, the activity level of several molecules in response to a targeted manipulation of TSC2 and mTOR-Raptor. The results from our method agreed with experimental results in greater than 90% of the cases considered, and in those where they did not agree, our approach provided valuable insights into discrepancies between known network connectivities and experimental observations.

The Signaling Petri Net-Based Simulator: A Non-Parametric Strategy for Characterizing the Dynamics of Cell-Specific Signaling Networks

PubMed Central

Ruths, Derek; Muller, Melissa; Tseng, Jen-Te; Nakhleh, Luay; Ram, Prahlad T.

2008-01-01

Reconstructing cellular signaling networks and understanding how they work are major endeavors in cell biology. The scale and complexity of these networks, however, render their analysis using experimental biology approaches alone very challenging. As a result, computational methods have been developed and combined with experimental biology approaches, producing powerful tools for the analysis of these networks. These computational methods mostly fall on either end of a spectrum of model parameterization. On one end is a class of structural network analysis methods; these typically use the network connectivity alone to generate hypotheses about global properties. On the other end is a class of dynamic network analysis methods; these use, in addition to the connectivity, kinetic parameters of the biochemical reactions to predict the network's dynamic behavior. These predictions provide detailed insights into the properties that determine aspects of the network's structure and behavior. However, the difficulty of obtaining numerical values of kinetic parameters is widely recognized to limit the applicability of this latter class of methods. Several researchers have observed that the connectivity of a network alone can provide significant insights into its dynamics. Motivated by this fundamental observation, we present the signaling Petri net, a non-parametric model of cellular signaling networks, and the signaling Petri net-based simulator, a Petri net execution strategy for characterizing the dynamics of signal flow through a signaling network using token distribution and sampling. The result is a very fast method, which can analyze large-scale networks, and provide insights into the trends of molecules' activity-levels in response to an external stimulus, based solely on the network's connectivity. We have implemented the signaling Petri net-based simulator in the PathwayOracle toolkit, which is publicly available at http://bioinfo.cs.rice.edu/pathwayoracle. Using this method, we studied a MAPK1,2 and AKT signaling network downstream from EGFR in two breast tumor cell lines. We analyzed, both experimentally and computationally, the activity level of several molecules in response to a targeted manipulation of TSC2 and mTOR-Raptor. The results from our method agreed with experimental results in greater than 90% of the cases considered, and in those where they did not agree, our approach provided valuable insights into discrepancies between known network connectivities and experimental observations. PMID:18463702

Evidence from machines that learn and think like people.

PubMed

Forbus, Kenneth D; Gentner, Dedre

2017-01-01

We agree with Lake et al.'s trenchant analysis of deep learning systems, including that they are highly brittle and that they need vastly more examples than do people. We also agree that human cognition relies heavily on structured relational representations. However, we differ in our analysis of human cognitive processing. We argue that (1) analogical comparison processes are central to human cognition; and (2) intuitive physical knowledge is captured by qualitative representations, rather than quantitative simulations.

The Monitoring Avian Productivity and Survivorship (MAPS) Program: overview and progress

Treesearch

David F. DeSante; Oriane E. Williams; Kenneth M. Burton

1993-01-01

It is generally agreed that populations of many North American landbird species, especially forest-inhabiting Neotropical migratory species in eastern North America, are declining. Existing population-trend data, however, provide no information on primary demographic parameters (productivity and survivorship) and thus provide no means for determining at what point in...

A new theory of gravity

NASA Technical Reports Server (NTRS)

Ni, W.

1972-01-01

A new relativistic theory of gravity is presented. This theory agrees with all experiments to date. It is a metric theory, it is Lagrangian-based, and it possesses a preferred frame with conformally-flat space slices. With an appropriate choice of certain adjustable functions and parameters, this theory possesses precisely the same post-Newtonian limit as general relativity.

Postscript: Through TCM, STM Shines Bright

ERIC Educational Resources Information Center

Davelaar, Eddy J.; Usher, Marius; Haarmann, Henk J.; Goshen-Gottstein, Yonatan

2008-01-01

We find the reply by Kahana, Sederberg, and Howard helpful in clarifying the temporal-context model (TCM) function, in particular with regard to the elimination of the recency effect by a difficult distractor under parameters that still enable long-term contiguity effects to emerge. We agree with Kahana et al. that what matters most to the…

Lateral migration of a microdroplet under optical forces in a uniform flow

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

Cho, Hyunjun; Chang, Cheong Bong; Jung, Jin Ho

2014-12-15

The behavior of a microdroplet in a uniform flow and subjected to a vertical optical force applied by a loosely focused Gaussian laser beam was studied numerically. The lattice Boltzmann method was applied to obtain the two-phase flow field, and the dynamic ray tracing method was adopted to calculate the optical force. The optical forces acting on the spherical droplets agreed well with the analytical values. The numerically predicted droplet migration distances agreed well with the experimentally obtained values. Simulations of the various flow and optical parameters showed that the droplet migration distance nondimensionalized by the droplet radius is proportionalmore » to the S number (z{sub d}/r{sub p} = 0.377S), which is the ratio of the optical force to the viscous drag. The effect of the surface tension was also examined. These results indicated that the surface tension influenced the droplet migration distance to a lesser degree than the flow and optical parameters. The results of the present work hold for the refractive indices of the mean fluid and the droplet being 1.33 and 1.59, respectively.« less

Anharmonic Normal Mode Analysis of Elastic Network Model Improves the Modeling of Atomic Fluctuations in Protein Crystal Structures

PubMed Central

Zheng, Wenjun

2010-01-01

Abstract Protein conformational dynamics, despite its significant anharmonicity, has been widely explored by normal mode analysis (NMA) based on atomic or coarse-grained potential functions. To account for the anharmonic aspects of protein dynamics, this study proposes, and has performed, an anharmonic NMA (ANMA) based on the Cα-only elastic network models, which assume elastic interactions between pairs of residues whose Cα atoms or heavy atoms are within a cutoff distance. The key step of ANMA is to sample an anharmonic potential function along the directions of eigenvectors of the lowest normal modes to determine the mean-squared fluctuations along these directions. ANMA was evaluated based on the modeling of anisotropic displacement parameters (ADPs) from a list of 83 high-resolution protein crystal structures. Significant improvement was found in the modeling of ADPs by ANMA compared with standard NMA. Further improvement in the modeling of ADPs is attained if the interactions between a protein and its crystalline environment are taken into account. In addition, this study has determined the optimal cutoff distances for ADP modeling based on elastic network models, and these agree well with the peaks of the statistical distributions of distances between Cα atoms or heavy atoms derived from a large set of protein crystal structures. PMID:20550915

Stereoselective synthesis, X-ray analysis, computational studies and biological evaluation of new thiazole derivatives as potential anticancer agents.

PubMed

Mabkhot, Yahia N; Alharbi, Mohammed M; Al-Showiman, Salim S; Ghabbour, Hazem A; Kheder, Nabila A; Soliman, Saied M; Frey, Wolfgang

2018-05-11

The synthesis of new thiazole derivatives is very important because of their diverse biological activities. Also , many drugs containing thiazole ring in their skeletons are available in the market such as Abafungin, Acotiamide, Alagebrium, Amiphenazole, Brecanavir, Carumonam, Cefepime, and Cefmatilen. Ethyl cyanoacetate reacted with phenylisothiocyanate, chloroacetone, in two different basic mediums to afford the thiazole derivative 6, which reacted with dimethylformamide- dimethyl acetal in the presence of DMF to afford the unexpected thiazole derivative 11. The structures of the thiazoles 6 and 11 were optimized using B3LYP/6-31G(d,p) method. The experimentally and theoretically geometric parameters agreed very well. Also, the natural charges at the different atomic sites were predicted. HOMO and LUMO demands were discussed. The anticancer activity of the prepared compounds was evaluated and showed moderate activity. Synthesis of novel thiazole derivatives was done. The structure was established using X-ray and spectral analysis. Optimized molecular structures at the B3LYP/6-31G(d,p) level were investigated. Thiazole derivative 11 has more electropositive S-atom than thiazole 6. The HOMO-LUMO energy gap is lower in the former compared to the latter. The synthesized compounds showed moderate anticancer activity.

Electronic structure and magnetic properties in T 2 AlB 2 ( T = Fe, Mn, Cr, Co, and Ni) and their alloys

DOE PAGES

Ke, Liqin; Harmon, Bruce N.; Kramer, Matthew J.

2017-03-20

In this study, the electronic structure and intrinsic magnetic properties of Fe 2AlB 2-related compounds and their alloys have been investigated using density functional theory. For Fe 2AlB 2, the crystallographic a axis is the easiest axis, which agrees with experiments. The magnetic ground state of Mn 2AlB 2 is found to be ferromagnetic in the basal ab plane, but antiferromagnetic along the c axis. All 3d dopings considered decrease the magnetization and Curie temperature in Fe 2AlB 2. Electron doping with Co or Ni has a stronger effect on the decreasing of Curie temperature in Fe 2AlB 2 thanmore » hole doping with Mn or Cr. However, a larger amount of Mn doping on Fe 2AlB 2 promotes the ferromagnetic to antiferromagnetic transition. A very anisotropic magnetoelastic effect is found in Fe 2AlB 2: the magnetization has a much stronger dependence on the lattice parameter c than on a or b, which is explained by electronic-structure features near the Fermi level. Dopings of other elements on B and Al sites are also discussed.« less

First-principles study of electronic, optical and thermoelectric properties in cubic perovskite materials AgMO3 (M = V, Nb, Ta)

NASA Astrophysics Data System (ADS)

Mahmood, Asif; Ramay, Shahid M.; Rafique, Hafiz Muhammad; Al-Zaghayer, Yousef; Khan, Salah Ud-Din

2014-05-01

In this paper, first-principles calculations of structural, electronic, optical and thermoelectric properties of AgMO3 (M = V, Nb and Ta) have been carried out using full potential linearized augmented plane wave plus local orbitals method (FP - LAPW + lo) and BoltzTraP code within the framework of density functional theory (DFT). The calculated structural parameters are found to agree well with the experimental data, while the electronic band structure indicates that AgNbO3 and AgTaO3 are semiconductors with indirect bandgaps of 1.60 eV and 1.64 eV, respectively, between the occupied O 2p and unoccupied d states of Nb and Ta. On the other hand, AgVO3 is found metallic due to the overlapping behavior of states across the Fermi level. Furthermore, optical properties, such as dielectric function, absorption coefficient, optical reflectivity, refractive index and extinction coefficient of AgNbO3 and AgTaO3, are calculated for incident photon energy up to 50 eV. Finally, we calculate thermo power for AgNbO3 and AgTaO3 at fixed doping 1019 cm-3. Electron doped thermo power of AgNbO3 shows significant increase over AgTaO3 with temperature.

Multiscale modeling of thermal conductivity of high burnup structures in UO 2 fuels

DOE PAGES

Bai, Xian -Ming; Tonks, Michael R.; Zhang, Yongfeng; ...

2015-12-22

The high burnup structure forming at the rim region in UO 2 based nuclear fuel pellets has interesting physical properties such as improved thermal conductivity, even though it contains a high density of grain boundaries and micron-size gas bubbles. To understand this counterintuitive phenomenon, mesoscale heat conduction simulations with inputs from atomistic simulations and experiments were conducted to study the thermal conductivities of a small-grain high burnup microstructure and two large-grain unrestructured microstructures. We concluded that the phonon scattering effects caused by small point defects such as dispersed Xe atoms in the grain interior must be included in order tomore » correctly predict the thermal transport properties of these microstructures. In extreme cases, even a small concentration of dispersed Xe atoms such as 10 -5 can result in a lower thermal conductivity in the large-grain unrestructured microstructures than in the small-grain high burnup structure. The high-density grain boundaries in a high burnup structure act as defect sinks and can reduce the concentration of point defects in its grain interior and improve its thermal conductivity in comparison with its large-grain counterparts. Furthermore, an analytical model was developed to describe the thermal conductivity at different concentrations of dispersed Xe, bubble porosities, and grain sizes. Upon calibration, the model is robust and agrees well with independent heat conduction modeling over a wide range of microstructural parameters.« less

Atomic and electronic structure of exfoliated black phosphorus

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

Wu, Ryan J.; Topsakal, Mehmet; Jeong, Jong Seok

2015-11-15

Black phosphorus, a layered two-dimensional crystal with tunable electronic properties and high hole mobility, is quickly emerging as a promising candidate for future electronic and photonic devices. Although theoretical studies using ab initio calculations have tried to predict its atomic and electronic structure, uncertainty in its fundamental properties due to a lack of clear experimental evidence continues to stymie our full understanding and application of this novel material. In this work, aberration-corrected scanning transmission electron microscopy and ab initio calculations are used to study the crystal structure of few-layer black phosphorus. Directly interpretable annular dark-field images provide a three-dimensional atomic-resolutionmore » view of this layered material in which its stacking order and all three lattice parameters can be unambiguously identified. In addition, electron energy-loss spectroscopy (EELS) is used to measure the conduction band density of states of black phosphorus, which agrees well with the results of density functional theory calculations performed for the experimentally determined crystal. Furthermore, experimental EELS measurements of interband transitions and surface plasmon excitations are also consistent with simulated results. Finally, the effects of oxidation on both the atomic and electronic structure of black phosphorus are analyzed to explain observed device degradation. The transformation of black phosphorus into amorphous PO{sub 3} or H{sub 3}PO{sub 3} during oxidation may ultimately be responsible for the degradation of devices exposed to atmosphere over time.« less

How to integrate quantitative information into imaging reports for oncologic patients.

PubMed

Martí-Bonmatí, L; Ruiz-Martínez, E; Ten, A; Alberich-Bayarri, A

2018-05-01

Nowadays, the images and information generated in imaging tests, as well as the reports that are issued, are digital and represent a reliable source of data. Reports can be classified according to their content and to the type of information they include into three main types: organized (free text in natural language), predefined (with templates and guidelines elaborated with previously determined natural language like that used in BI-RADS and PI-RADS), or structured (with drop-down menus displaying questions with various possible answers that have been agreed on with the rest of the multidisciplinary team, which use standardized lexicons and are structured in the form of a database with data that can be traced and exploited with statistical tools and data mining). The structured report, compatible with Management of Radiology Report Templates (MRRT), makes it possible to incorporate quantitative information related with the digital analysis of the data from the acquired images to accurately and precisely describe the properties and behavior of tissues by means of radiomics (characteristics and parameters). In conclusion, structured digital information (images, text, measurements, radiomic features, and imaging biomarkers) should be integrated into computerized reports so that they can be indexed in large repositories. Radiologic databanks are fundamental for exploiting health information, phenotyping lesions and diseases, and extracting conclusions in personalized medicine. Copyright © 2018 SERAM. Publicado por Elsevier España, S.L.U. All rights reserved.

Revealing the functionality of hypothetical protein KPN00728 from Klebsiella pneumoniae MGH78578: molecular dynamics simulation approaches

PubMed Central

2011-01-01

Background Previously, the hypothetical protein, KPN00728 from Klebsiella pneumoniae MGH78578 was the Succinate dehydrogenase (SDH) chain C subunit via structural prediction and molecular docking simulation studies. However, due to limitation in docking simulation, an in-depth understanding of how SDH interaction occurs across the transmembrane of mitochondria could not be provided. Results In this present study, molecular dynamics (MD) simulation of KPN00728 and SDH chain D in a membrane was performed in order to gain a deeper insight into its molecular role as SDH. Structural stability was successfully obtained in the calculation for area per lipid, tail order parameter, thickness of lipid and secondary structural properties. Interestingly, water molecules were found to be highly possible in mediating the interaction between Ubiquinone (UQ) and SDH chain C via interaction with Ser27 and Arg31 residues as compared with earlier docking study. Polar residues such as Asp95 and Glu101 (KPN00728), Asp15 and Glu78 (SDH chain D) might have contributed in the creation of a polar environment which is essential for electron transport chain in Krebs cycle. Conclusions As a conclusion, a part from the structural stability comparability, the dynamic of the interacting residues and hydrogen bonding analysis had further proved that the interaction of KPN00728 as SDH is preserved and well agreed with our postulation earlier. PMID:22372825

Thyroid gland visualization with 3D/4D ultrasound: integrated hands-on imaging in anatomical dissection laboratory.

PubMed

Carter, John L; Patel, Ankura; Hocum, Gabriel; Benninger, Brion

2017-05-01

In teaching anatomy, clinical imaging has been utilized to supplement the traditional dissection laboratory promoting education through visualization of spatial relationships of anatomical structures. Viewing the thyroid gland using 3D/4D ultrasound can be valuable to physicians as well as students learning anatomy. The objective of this study was to investigate the perceptions of first-year medical students regarding the integration of 3D/4D ultrasound visualization of spatial anatomy during anatomical education. 108 first-year medical students were introduced to 3D/4D ultrasound imaging of the thyroid gland through a detailed 20-min tutorial taught in small group format. Students then practiced 3D/4D ultrasound imaging on volunteers and donor cadavers before assessment through acquisition and identification of thyroid gland on at least three instructor-verified images. A post-training survey was administered assessing student impression. All students visualized the thyroid gland using 3D/4D ultrasound. Students revealed 88.0% strongly agreed or agreed 3D/4D ultrasound is useful revealing the thyroid gland and surrounding structures and 87.0% rated the experience "Very Easy" or "Easy", demonstrating benefits and ease of use including 3D/4D ultrasound in anatomy courses. When asked, students felt 3D/4D ultrasound is useful in teaching the structure and surrounding anatomy of the thyroid gland, they overwhelmingly responded "Strongly Agree" or "Agree" (90.2%). This study revealed that 3D/4D ultrasound was successfully used and preferred over 2D ultrasound by medical students during anatomy dissection courses to accurately identify the thyroid gland. In addition, 3D/4D ultrasound may nurture and further reinforce stereostructural spatial relationships of the thyroid gland taught during anatomy dissection.

Line shape parameters for the H2O-H2 collision system for application to exoplanet and planetary atmospheres

NASA Astrophysics Data System (ADS)

Renaud, Candice L.; Cleghorn, Kara; Hartmann, Léna; Vispoel, Bastien; Gamache, Robert R.

2018-05-01

Water can be detected throughout the universe: in comets, asteroids, dwarf planets, the inner and outer planets in our solar system, cool stars, brown dwarfs, and on many exoplanets. Here the focus is on locations rich in hydrogen gas. To properly study these environments, there is a need for the line shape parameters for H2O transitions in collision with hydrogen. This work presents calculations of the half-width and line shift, made using the Modified Complex Robert-Bonamy (MCRB) formalism, at a number of temperatures. It is shown that this collision system is strongly off-resonance. For such conditions, the atom-atom part of the intermolecular potential dominates the interaction of the radiating and perturbing molecules. The atom-atom parameters were adjusted by fitting the H2O-H2 measurements of Brown and Plymate (1996). Several techniques were used to extract lines for which there is more confidence in the quality of the data. The final potential yields results that agree with the measurements with ∼0.3% difference and a 5.9% standard deviation. Using this potential, MCRB calculations were made for all transitions in the pure rotation, ν2, ν1, and ν3 bands. The structure of the line shape parameters and the temperature dependence of the half-width, as a function of the rotational and vibrational quantum numbers, are discussed. It is shown that the power law model of the T-dependence of the half-width is inadequate over large temperature ranges.

Transport regimes spanning magnetization-coupling phase space

NASA Astrophysics Data System (ADS)

Baalrud, Scott D.; Daligault, Jérôme

2017-10-01

The manner in which transport properties vary over the entire parameter-space of coupling and magnetization strength is explored. Four regimes are identified based on the relative size of the gyroradius compared to other fundamental length scales: the collision mean free path, Debye length, distance of closest approach, and interparticle spacing. Molecular dynamics simulations of self-diffusion and temperature anisotropy relaxation spanning the parameter space are found to agree well with the predicted boundaries. Comparison with existing theories reveals regimes where they succeed, where they fail, and where no theory has yet been developed.

An asymptotic solution to a passive biped walker model

NASA Astrophysics Data System (ADS)

Yudaev, Sergey A.; Rachinskii, Dmitrii; Sobolev, Vladimir A.

2017-02-01

We consider a simple model of a passive dynamic biped robot walker with point feet and legs without knee. The model is a switched system, which includes an inverted double pendulum. Robot’s gait and its stability depend on parameters such as the slope of the ramp, the length of robot’s legs, and the mass distribution along the legs. We present an asymptotic solution of the model. The first correction to the zero order approximation is shown to agree with the numerical solution for a limited parameter range.

Influence of the plasma environment on atomic structure using an ion-sphere model

DOE PAGES

Belkhiri, Madeny Jean; Fontes, Christopher John; Poirier, Michel

2015-09-03

Plasma environment effects on atomic structure are analyzed using various atomic structure codes. To monitor the effect of high free-electron density or low temperatures, Fermi-Dirac and Maxwell-Boltzmann statistics are compared. After a discussion of the implementation of the Fermi-Dirac approach within the ion-sphere model, several applications are considered. In order to check the consistency of the modifications brought here to extant codes, calculations have been performed using the Los Alamos Cowan Atomic Structure (cats) code in its Hartree-Fock or Hartree-Fock-Slater form and the parametric potential Flexible Atomic Code (fac). The ground-state energy shifts due to the plasma effects for themore » six most ionized aluminum ions have been calculated using the fac and cats codes and fairly agree. For the intercombination resonance line in Fe 22+, the plasma effect within the uniform electron gas model results in a positive shift that agrees with the MCDF value of B. Saha et al.« less

Influence of the plasma environment on atomic structure using an ion-sphere model

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

Belkhiri, Madeny Jean; Fontes, Christopher John; Poirier, Michel

Plasma environment effects on atomic structure are analyzed using various atomic structure codes. To monitor the effect of high free-electron density or low temperatures, Fermi-Dirac and Maxwell-Boltzmann statistics are compared. After a discussion of the implementation of the Fermi-Dirac approach within the ion-sphere model, several applications are considered. In order to check the consistency of the modifications brought here to extant codes, calculations have been performed using the Los Alamos Cowan Atomic Structure (cats) code in its Hartree-Fock or Hartree-Fock-Slater form and the parametric potential Flexible Atomic Code (fac). The ground-state energy shifts due to the plasma effects for themore » six most ionized aluminum ions have been calculated using the fac and cats codes and fairly agree. For the intercombination resonance line in Fe 22+, the plasma effect within the uniform electron gas model results in a positive shift that agrees with the MCDF value of B. Saha et al.« less

Cross-flow vortex structure and transition measurements using multi-element hot films

NASA Technical Reports Server (NTRS)

Agarwal, Naval K.; Mangalam, Siva M.; Maddalon, Dal V.; Collier, Fayette S., Jr.

1991-01-01

An experiment on a 45-degree swept wing was conducted to study three-dimensional boundary-layer characteristics using surface-mounted, micro-thin, multi-element hot-film sensors. Cross-flow vortex structure and boundary-layer transition were measured from the simultaneously acquired signals of the hot films. Spanwise variation of the root-mean-square (RMS) hot-film signal show a local minima and maxima. The distance between two minima corresponds to the stationary cross-flow vortex wavelength and agrees with naphthalene flow-visualization results. The chordwise and spanwise variation of amplified traveling (nonstationary) cross-flow disturbance characteristics were measured as Reynolds number was varied. The frequency of the most amplified cross-flow disturbances agrees with linear stability theory.

Extrusion and rheology of fine particulate ceramic pastes

NASA Astrophysics Data System (ADS)

Mazzeo, Fred Anthony

A rheological study was conducted on an extruded blend of two alumina powders, Alcoa A-3500-SG and Reynolds ERC. These extruded blends were mixed in four compositions, varying in distribution modulus. This work focuses on the interaction of the composition components, mainly particle size distribution and amount of water at a constant binder amount. The rheological parameters of extruded pastes, Sigma, Tau, alpha and beta, were determined by using capillary rheometry modeling by the methodology set forth by Benbow and Bridgwater. This methodology makes use of capillary rheometer to determine extrusion parameters, which describe the flow behavior of a paste. The parameter values are indirectly determined by extrapolating high shear rate information obtained by the extrusion process. A goal of this research was to determine fundamental rheological properties directly from fundamental rheological equations of state. This was accomplished by assessing the material properties by using a dynamic stress rheometer. The rheological parameters used in this study to characterize the paste are elastic modulus, viscosity, tan delta, and relaxation time. This technique approaches a step closer in understanding the microstructural influence on flow behavior of a paste. This method directly determines rheological properties by using linear viscoelastic theory, giving a quantitative analysis of material properties. A strong correlation between the elastic modulus and sigma, and viscosity and alpha is shown to exist, indicating a relationship between these two techniques. Predictive process control methodology, based on particle packing modeling, quantitatively determined structural parameters useful in evaluating a composition. The determined parameters are: distribution modulus, interparticle separation distance, porosity, and particle crowding index, which are important to understand the extrudates packed state. A connection between the physical structure of the extrudate and its rheological behavior, can lead to a better understanding of what conditions and parameters are necessary to characterize the extrusion process. This study shows how particle packing and particle size influences the rheological behavior of the paste. Results showed that an optimally packed system was found to occur at a distribution modulus of 0.51. This system was determined both experimentally and quantitatively to exhibit the lowest porosity at any water content. The 0.51 system required a lower amount of water to extrude and the parameters of both rheological techniques agreed well, in which all parameters are influenced by the packing state of the paste, and a consistent trend was generally found. The capillary rheometry results can be explained by the strong interaction of particles that occurs at high shear rates. The dynamic stress rheometer results can be explained by the particle packing characteristics, interparticle separation distance and particle-crowding index, and the capillary forces between particles. The excess amount of liquid that is present in the structure decreases the role of the capillary attraction between particles and an increase in the particle size role on the rheological behavior of the pastes occurs.

An improved method to determine neuromuscular properties using force laws - From single muscle to applications in human movements.

PubMed

Siebert, T; Sust, M; Thaller, S; Tilp, M; Wagner, H

2007-04-01

We evaluate an improved method for individually determining neuromuscular properties in vivo. The method is based on Hill's equation used as a force law combined with Newton's equation of motion. To ensure the range of validity of Hill's equation, we first perform detailed investigations on in vitro single muscles. The force-velocity relation determined with the model coincides well with results obtained by standard methods (r=.99) above 20% of the isometric force. In addition, the model-predicted force curves during work loop contractions very well agree with measurements (mean difference: 2-3%). Subsequently, we deduce theoretically under which conditions it is possible to combine several muscles of the human body to model muscles. This leads to a model equation for human leg extension movements containing parameters for the muscle properties and for the activation. To numerically determine these invariant neuromuscular properties we devise an experimental method based on concentric and isometric leg extensions. With this method we determine individual muscle parameters from experiments such that the simulated curves agree well with experiments (r=.99). A reliability test with 12 participants revealed correlations r=.72-.91 for the neuromuscular parameters (p<.01). Predictions of similar movements under different conditions show mean errors of about 5%. In addition, we present applications in sports practise and theory.

The surface roughness effect on the performance of supersonic ejectors

NASA Astrophysics Data System (ADS)

Brezgin, D. V.; Aronson, K. E.; Mazzelli, F.; Milazzo, A.

2017-07-01

The paper presents the numerical simulation results of the surface roughness influence on gas-dynamic processes inside flow parts of a supersonic ejector. These simulations are performed using two commercial CFD solvers (Star- CCM+ and Fluent). The results are compared to each other and verified by a full-scale experiment in terms of global flow parameters (the entrainment ratio: the ratio between secondary to primary mass flow rate - ER hereafter) and local flow parameters distribution (the static pressure distribution along the mixing chamber and diffuser walls). A detailed comparative study of the employed methods and approaches in both CFD packages is carried out in order to estimate the roughness effect on the logarithmic law velocity distribution inside the boundary layer. Influence of the surface roughness is compared with the influence of the backpressure (static pressure at the ejector outlet). It has been found out that increasing either the ejector backpressure or the surface roughness height, the shock position displaces upstream. Moreover, the numerical simulation results of an ejector with rough walls in the both CFD solvers are well quantitatively agreed with each other in terms of the mean ER and well qualitatively agree in terms of the local flow parameters distribution. It is found out that in the case of exceeding the "critical roughness height" for the given boundary conditions and ejector's geometry, the ejector switches to the "off-design" mode and its performance decreases considerably.

Dynamic contrast-enhanced diffuse optical tomography (DCE-DOT): experimental validation with a dynamic phantom

NASA Astrophysics Data System (ADS)

Burcin Unlu, Mehmet; Lin, Yuting; Gulsen, Gultekin

2009-11-01

Dynamic contrast-enhanced diffuse optical tomography (DCE-DOT) can provide spatially resolved enhancement kinetics of an optical contrast agent. We undertook a systematic phantom study to evaluate the effects of the geometrical parameters such as the depth and size of the inclusion as well as the optical parameters of the background on the recovered enhancement kinetics of the most commonly used optical contrast agent, indocyanine green (ICG). For this purpose a computer-controlled dynamic phantom was constructed. An ICG-intralipid-water mixture was circulated through the inclusions while the DCE-DOT measurements were acquired with a temporal resolution of 16 s. The same dynamic study was repeated using inclusions of different sizes located at different depths. In addition to this, the effect of non-scattering regions was investigated by placing a second inclusion filled with water in the background. The phantom studies confirmed that although the peak enhancement varied substantially for each case, the recovered injection and dilution rates obtained from the percentage enhancement maps agreed within 15% independent of not only the depth and the size of the inclusion but also the presence of a non-scattering region in the background. Although no internal structural information was used in these phantom studies, it may be necessary to use it for small objects buried deep in tissue. However, the different contrast mechanisms of optical and other imaging modalities as well as imperfect co-registration between both modalities may lead to potential errors in the structural a priori. Therefore, the effect of erroneous selection of structural priors was investigated as the final step. Again, the injection and dilution rates obtained from the percentage enhancement maps were also immune to the systematic errors introduced by erroneous selection of the structural priors, e.g. choosing the diameter of the inclusion 20% smaller increased the peak enhancement 60% but changed the injection and dilution rates only less than 10%.

Recent Papers in Parametric Modelling of Time Series.

DTIC Science & Technology

1983-04-01

conceptually R t A A different ways. First if one is Interested in savi 8h t~p t,p ,p parameters, then a resolution comparable to the . t -) Let’s agree to...has been affected most. Continue to next page for Figures 2 through 7 CONCLUSIONS We have presented a general framwork for de- riving and

78 FR 42547 - Notice of Lodging of Proposed Consent Decree Under the Clean Air Act

Federal Register 2010, 2011, 2012, 2013, 2014

2013-07-16

... flared, Shell will operate numerous monitoring systems and comply with several operating parameters to... compounds (``VOCs''), and hazardous air pollutants from the twelve flares it operates at its Deer Park facility. Shell has agreed to limit the waste gas it sends to its flares by installing and/or operating...

Triaxiality and shape coexistence in 72,76Ge: A model independent analysis

NASA Astrophysics Data System (ADS)

Ayangeakaa, Akaa Daniel; Janssens, Robert V. F.; ANL Collaboration; LLNL Collaboration; LBNL Collaboration; U of Maryland Collaboration; Rochester Collaboration

2017-09-01

An exploration of the structure of Ge isotopes is important for understanding the microscopic origin of collectivity, the nature of deformation and modifications of shell structure in nuclei of the N 40 mass region. The present study focuses on the electromagnetic properties of low-lying states in 72,76Ge obtained via sub-barrier multiple Coulomb excitation with GRETINA and CHICO2. In the case of 72Ge, the extracted matrix elements agree with a shape coexistence interpretation between the 01+ and 02+ states, but require significant mixing between the 0+ wavefunctions as well as triaxiality in order to reproduce the data. Similarly, the invariant sum-rule analysis of the 76Ge data indicates that both the ground state and gamma bands are characterized by the same deformation parameters, with triaxiality (γ 30°) being important for a complete description. A summary of these results and data highlighting the nature of gamma deformation in 76Ge - whether rigid or soft - will be presented. This work is supported by the DOE, Office of Science, Office of Nuclear Physics under Contract Number DE-AC02-06CH11357, and Grant No. DE-FG02-94ER40834 and DE-FG02-08ER41556.

Generalized Sagdeev potential theory for shock waves modeling

NASA Astrophysics Data System (ADS)

Akbari-Moghanjoughi, M.

2017-05-01

In this paper, we develop an innovative approach to study the shock wave propagation using the Sagdeev potential method. We also present an analytical solution for Korteweg de Vries Burgers (KdVB) and modified KdVB equation families with a generalized form of the nonlinearity term which agrees well with the numerical one. The novelty of the current approach is that it is based on a simple analogy of the particle in a classical potential with the variable particle energy providing one with a deeper physical insight into the problem and can easily be extended to more complex physical situations. We find that the current method well describes both monotonic and oscillatory natures of the dispersive-diffusive shock structures in different viscous fluid configurations. It is particularly important that all essential parameters of the shock structure can be deduced directly from the Sagdeev potential in small and large potential approximation regimes. Using the new method, we find that supercnoidal waves can decay into either compressive or rarefactive shock waves depending on the initial wave amplitude. Current investigation provides a general platform to study a wide range of phenomena related to nonlinear wave damping and interactions in diverse fluids including plasmas.

The research of Raman spectra measurement system based on tiled-grating monochromator

NASA Astrophysics Data System (ADS)

Liu, Li-na; Zhang, Yin-chao; Chen, Si-ying; Chen, He; Guo, Pan; Wang, Yuan

2013-09-01

A set of Raman spectrum measurement system, essentially a Raman spectrometer, has been independently designed and accomplished by our research group. This system adopts tiled-grating structure, namely two 50mm × 50mm holographic gratings are tiled to form a big spectral grating. It not only improves the resolution but also reduces the cost. This article outlines the Raman spectroscopy system's composition structure and performance parameters. Then corresponding resolutions of the instrument under different criterions are deduced through experiments and data fitting. The result shows that the system's minimum resolution is up to 0.02nm, equivalent to 0.5cm-1 wavenumber under Rayleigh criterion; and it will be up to 0.007nm, equivalent to 0.19cm-1 wavenumber under Sparrow criterion. Then Raman spectra of CCl4 and alcohol have been obtained by the spectrometer, which agreed with the standard spectrum respectively very well. Finally, we measured the spectra of the alcohol solutions with different concentrations and extracted the intensity of characteristic peaks from smoothed spectra. Linear fitting between intensity of characteristic peaks and alcohol solution concentrations has been made. And the linear correlation coefficient is 0.96.

Prediction of Cavitation Depth in an Al-Cu Alloy Melt with Bubble Characteristics Based on Synchrotron X-ray Radiography

NASA Astrophysics Data System (ADS)

Huang, Haijun; Shu, Da; Fu, Yanan; Zhu, Guoliang; Wang, Donghong; Dong, Anping; Sun, Baode

2018-06-01

The size of cavitation region is a key parameter to estimate the metallurgical effect of ultrasonic melt treatment (UST) on preferential structure refinement. We present a simple numerical model to predict the characteristic length of the cavitation region, termed cavitation depth, in a metal melt. The model is based on wave propagation with acoustic attenuation caused by cavitation bubbles which are dependent on bubble characteristics and ultrasonic intensity. In situ synchrotron X-ray imaging of cavitation bubbles has been made to quantitatively measure the size of cavitation region and volume fraction and size distribution of cavitation bubbles in an Al-Cu melt. The results show that cavitation bubbles maintain a log-normal size distribution, and the volume fraction of cavitation bubbles obeys a tanh function with the applied ultrasonic intensity. Using the experimental values of bubble characteristics as input, the predicted cavitation depth agrees well with observations except for a slight deviation at higher acoustic intensities. Further analysis shows that the increase of bubble volume and bubble size both leads to higher attenuation by cavitation bubbles, and hence, smaller cavitation depth. The current model offers a guideline to implement UST, especially for structural refinement.

A megahertz-frequency tunable piecewise-linear electromechanical resonator realized via nonlinear feedback

NASA Astrophysics Data System (ADS)

Bajaj, Nikhil; Chiu, George T.-C.; Rhoads, Jeffrey F.

2018-07-01

Vibration-based sensing modalities traditionally have relied upon monitoring small shifts in natural frequency in order to detect structural changes (such as those in mass or stiffness). In contrast, bifurcation-based sensing schemes rely on the detection of a qualitative change in the behavior of a system as a parameter is varied. This can produce easy-to-detect changes in response amplitude with high sensitivity to structural change, but requires resonant devices with specific dynamic behavior which is not always easily reproduced. Desirable behavior for such devices can be produced reliably via nonlinear feedback circuitry, but has in past efforts been largely limited to sub-MHz operation, partially due to the time delay limitations present in certain nonlinear feedback circuits, such as multipliers. This work demonstrates the design and implementation of a piecewise-linear resonator realized via diode- and integrated circuit-based feedback electronics and a quartz crystal resonator. The proposed system is fabricated and characterized, and the creation and selective placement of the bifurcation points of the overall electromechanical system is demonstrated by tuning the circuit gains. The demonstrated circuit operates at 16 MHz. Preliminary modeling and analysis is presented that qualitatively agrees with the experimentally-observed behavior.

NUMERICAL SIMULATION OF NANOINDENTATION AND PATCH CLAMP EXPERIMENTS ON MECHANOSENSITIVE CHANNELS OF LARGE CONDUCTANCE IN ESCHERICHIA COLI

PubMed Central

Tang, Yuye; Chen, Xi; Yoo, Jejoong; Yethiraj, Arun; Cui, Qiang

2010-01-01

A hierarchical simulation framework that integrates information from all-atom simulations into a finite element model at the continuum level is established to study the mechanical response of a mechanosensitive channel of large conductance (MscL) in bacteria Escherichia Coli (E.coli) embedded in a vesicle formed by the dipalmitoylphosphatidycholine (DPPC) lipid bilayer. Sufficient structural details of the protein are built into the continuum model, with key parameters and material properties derived from molecular mechanics simulations. The multi-scale framework is used to analyze the gating of MscL when the lipid vesicle is subjective to nanoindentation and patch clamp experiments, and the detailed structural transitions of the protein are obtained explicitly as a function of external load; it is currently impossible to derive such information based solely on all-atom simulations. The gating pathways of E.coli-MscL qualitatively agree with results from previous patch clamp experiments. The gating mechanisms under complex indentation-induced deformation are also predicted. This versatile hierarchical multi-scale framework may be further extended to study the mechanical behaviors of cells and biomolecules, as well as to guide and stimulate biomechanics experiments. PMID:21874098

Synthesis, Rietveld refinements, Infrared and Raman spectroscopy studies of the sodium diphosphate NaCryFe1-yP2O7 (0 ≤ y ≤ 1)

NASA Astrophysics Data System (ADS)

Bih, H.; Saadoune, I.; Bih, L.; Mansori, M.; ToufiK, H.; Fuess, H.; Ehrenberg, H.

2016-01-01

In the present study we report on the synthesis and crystal structure studies of NaCryFe1-yP2O7 sodium diphosphate solid solution (0 ≤ y ≤ 1). The X-ray diffraction shows that these compounds are isostructural with NaFeP2O7 and NaCrP2O7 (space group P21/c (C2h5) Z = 4). The Rietveld refinements based on the XRD patterns show the existence of a continuous solid solution over the whole composition range (0 ≤ y ≤ 1). A continuous evolution of the monoclinic unit cell parameters was obtained. The transition metal ions (Cr3+ and/or Fe3+) connect the diphosphate anions forming a three-dimensional network with cages filled by Na+ cations. IR and Raman spectra have been interpreted using factor group analysis. A small shift of the band frequencies is observed when Fe is substituted by Cr. The POP bridge angles are determined from Lazarev's relation and agree well with those deduced from the crystal structure refinement.

Prediction of Cavitation Depth in an Al-Cu Alloy Melt with Bubble Characteristics Based on Synchrotron X-ray Radiography

NASA Astrophysics Data System (ADS)

Huang, Haijun; Shu, Da; Fu, Yanan; Zhu, Guoliang; Wang, Donghong; Dong, Anping; Sun, Baode

2018-04-01

The size of cavitation region is a key parameter to estimate the metallurgical effect of ultrasonic melt treatment (UST) on preferential structure refinement. We present a simple numerical model to predict the characteristic length of the cavitation region, termed cavitation depth, in a metal melt. The model is based on wave propagation with acoustic attenuation caused by cavitation bubbles which are dependent on bubble characteristics and ultrasonic intensity. In situ synchrotron X-ray imaging of cavitation bubbles has been made to quantitatively measure the size of cavitation region and volume fraction and size distribution of cavitation bubbles in an Al-Cu melt. The results show that cavitation bubbles maintain a log-normal size distribution, and the volume fraction of cavitation bubbles obeys a tanh function with the applied ultrasonic intensity. Using the experimental values of bubble characteristics as input, the predicted cavitation depth agrees well with observations except for a slight deviation at higher acoustic intensities. Further analysis shows that the increase of bubble volume and bubble size both leads to higher attenuation by cavitation bubbles, and hence, smaller cavitation depth. The current model offers a guideline to implement UST, especially for structural refinement.

Harvesting, predation and competition effects on a red coral population

NASA Astrophysics Data System (ADS)

Abbiati, M.; Buffoni, G.; Caforio, G.; Di Cola, G.; Santangelo, G.

A Corallium rubrum population, dwelling in the Ligurian Sea, has been under observation since 1987. Biometric descriptors of colonies (base diameter, weight, number of polyps, number of growth rings) have been recorded and correlated. The population size structure was obtained by distributing the colonies into diameter classes, each size class representing the average annual increment of diameter growth. The population was divided into ten classes, including a recruitment class. This size structure showed a fairly regular trend in the first four classes. The irregularity of survival in the older classes agreed with field observations on harvesting and predation. Demographic parameters such as survival, growth plasticity and natality coefficients were estimated from the experimental data. On this basis a discrete nonlinear model was implemented. The model is based on a kind of density-dependent Leslie matrix, where the feedback term only occurs in survival of the first class; the recruitment function is assumed to be dependent on the total biomass and related to inhibiting effects due to competitive interactions. Stability analysis was applied to steady-state solutions. Numerical simulations of population evolution were carried out under different conditions. The dynamics of settlement and the effects of disturbances such as harvesting, predation and environmental variability were studied.

Optimized molecular dynamics force fields applied to the helix-coil transition of polypeptides.

PubMed

Best, Robert B; Hummer, Gerhard

2009-07-02

Obtaining the correct balance of secondary structure propensities is a central priority in protein force-field development. Given that current force fields differ significantly in their alpha-helical propensities, a correction to match experimental results would be highly desirable. We have determined simple backbone energy corrections for two force fields to reproduce the fraction of helix measured in short peptides at 300 K. As validation, we show that the optimized force fields produce results in excellent agreement with nuclear magnetic resonance experiments for folded proteins and short peptides not used in the optimization. However, despite the agreement at ambient conditions, the dependence of the helix content on temperature is too weak, a problem shared with other force fields. A fit of the Lifson-Roig helix-coil theory shows that both the enthalpy and entropy of helix formation are too small: the helix extension parameter w agrees well with experiment, but its entropic and enthalpic components are both only about half the respective experimental estimates. Our structural and thermodynamic analyses point toward the physical origins of these shortcomings in current force fields, and suggest ways to address them in future force-field development.

Ab initio investigation of Ti2Al(C,N) solid solutions

NASA Astrophysics Data System (ADS)

Arróyave, Raymundo; Radovic, Miladin

2011-10-01

Mn+1AXn phases (M: early transition metal, A: IIIA- or IVA-group element, X: carbon or nitrogen) are layered ternary compounds that possess both metal- and ceramic-like properties with numerous potential applications in bulk and thin film forms, particularly under high-temperature conditions. In this work, we use the cluster expansion formalism to investigate the energetics of C-N interactions across the entire Ti2AlC-Ti2AlN composition range. It is shown that there is a definite tendency for ordering in the C,N sublattice. However, the molar volume and bulk modulus of the ordered structures found along the Ti2AlC-Ti2AlN composition range show small deviations from the (linear) rule of mixing, indicating that despite the ordering tendencies, the C-N interactions are not strong and the solution becomes disordered at relatively low temperatures. Random solid solutions of Ti2AlC1-xNx are simulated using special quasirandom structures (SQS) with x=0.25, 0.50, and 0.75. The thermodynamic properties of these structures are compared to those of the structures found to belong to the ground state through the cluster expansion approach. It is found that the structural properties of these approximations to random alloys do not deviate significantly from Vegard's law. The trend in the structural parameters of these SQS are found to agree well with available experimental data and the predictions of the bulk modulus suggest a very weak alloying effect—with respect to Vegard's law—on the elastic properties of Ti2AlC1-xNx.

Measuring the band structures of periodic beams using the wave superposition method

NASA Astrophysics Data System (ADS)

Junyi, L.; Ruffini, V.; Balint, D.

2016-11-01

Phononic crystals and elastic metamaterials are artificially engineered periodic structures that have several interesting properties, such as negative effective stiffness in certain frequency ranges. An interesting property of phononic crystals and elastic metamaterials is the presence of band gaps, which are bands of frequencies where elastic waves cannot propagate. The presence of band gaps gives this class of materials the potential to be used as vibration isolators. In many studies, the band structures were used to evaluate the band gaps. The presence of band gaps in a finite structure is commonly validated by measuring the frequency response as there are no direct methods of measuring the band structures. In this study, an experiment was conducted to determine the band structure of one dimension phononic crystals with two wave modes, such as a bi-material beam, using the frequency response at only 6 points to validate the wave superposition method (WSM) introduced in a previous study. A bi-material beam and an aluminium beam with varying geometry were studied. The experiment was performed by hanging the beams freely, exciting one end of the beams, and measuring the acceleration at consecutive unit cells. The measured transfer function of the beams agrees with the analytical solutions but minor discrepancies. The band structure was then determined using WSM and the band structure of one set of the waves was found to agree well with the analytical solutions. The measurements taken for the other set of waves, which are the evanescent waves in the bi-material beams, were inaccurate and noisy. The transfer functions at additional points of one of the beams were calculated from the measured band structure using WSM. The calculated transfer function agrees with the measured results except at the frequencies where the band structure was inaccurate. Lastly, a study of the potential sources of errors was also conducted using finite element modelling and the errors in the dispersion curve measured from the experiments were deduced to be a result of a combination of measurement noise, the different placement of the accelerometer with finite mass, and the torsional mode.

Molecular and structural characteristics in toxic algae cultures of Ostreopsis ovata and Ostreopsis spp. evidenced by FTIR and FTNIR spectroscopy

NASA Astrophysics Data System (ADS)

Mecozzi, Mauro; Pietroletti, Marco; Tornambè, Andrea

2011-05-01

In this article we investigated the compositional and structural characteristics of the principal biomolecules such as carbohydrates, proteins, lipids, nucleic acids and chlorophyll pigments present in biofilm cultures of Ostreopsis spp. and in batch cultures of Ostreopsis ovata. Our approach based on the use of infrared (FTIR) and near infrared (FTNIR) spectroscopy showed the marked differences existing between biofilm cultures and batch cultures. FTIR spectroscopy showed the higher contents of polysaccharides and chlorophyll pigments in O. ovata from batch cultures with respect to Ostreopsis spp. Second derivative FTIR spectroscopy showed different features concerning the secondary structure of proteins because in O. ovata samples the beta sheet and beta turn structures were observed whereas in Ostreopsis spp. samples the alpha helix structure was the most evident. FTNIR spectroscopy showed other structural differences observed existing between O. ovata and Ostreopsis spp. mainly related to hydrogen bond interactions determining more packed structures in the nucleus of O. ovata. In addition, the interpretation of FTIR and FTNIR spectral information was also supported by the application of two statistical methods, the independent component analysis (ICA) and the spectral cross correlation analysis (SCCA). ICA was used as spectral deconvolution technique to separate the effects of the interference bicarbonate ion from algal FTIR spectra so to verify the high similar qualitative composition of the three biofilm samples of Ostreopsis spp. At last, SCCA applied to FTIR and FTNIR spectra was useful to evidence some structural differences involving -CH and CH 2 groups of aliphatic chains in O. ovata and Ostreopsis spp. samples. Though preliminary, these results agree with some previous studies suggesting that the presence of different ecophysiological characteristics in O. ovata and Ostreopsis spp. depending on the parameters related to the condition growth.

The Cleft Care UK study. Part 4: perceptual speech outcomes

PubMed Central

Sell, D; Mildinhall, S; Albery, L; Wills, A K; Sandy, J R; Ness, A R

2015-01-01

Structured Abstract Objectives To describe the perceptual speech outcomes from the Cleft Care UK (CCUK) study and compare them to the 1998 Clinical Standards Advisory Group (CSAG) audit. Setting and sample population A cross-sectional study of 248 children born with complete unilateral cleft lip and palate, between 1 April 2005 and 31 March 2007 who underwent speech assessment. Materials and methods Centre-based specialist speech and language therapists (SLT) took speech audio–video recordings according to nationally agreed guidelines. Two independent listeners undertook the perceptual analysis using the CAPS-A Audit tool. Intra- and inter-rater reliability were tested. Results For each speech parameter of intelligibility/distinctiveness, hypernasality, palatal/palatalization, backed to velar/uvular, glottal, weak and nasalized consonants, and nasal realizations, there was strong evidence that speech outcomes were better in the CCUK children compared to CSAG children. The parameters which did not show improvement were nasal emission, nasal turbulence, hyponasality and lateral/lateralization. Conclusion These results suggest that centralization of cleft care into high volume centres has resulted in improvements in UK speech outcomes in five-year-olds with unilateral cleft lip and palate. This may be associated with the development of a specialized workforce. Nevertheless, there still remains a group of children with significant difficulties at school entry. PMID:26567854

Equation of motion approach for describing allowed transitions in Ne and Al3+ under classical and quantum plasmas

NASA Astrophysics Data System (ADS)

Chaudhuri, Supriya K.; Mukherjee, Prasanta K.; Chaudhuri, Rajat K.; Chattopadhyay, Sudip

2018-04-01

The equation of motion coupled cluster methodology within relativistic framework has been applied to analyze the electron correlation effects on the low lying dipole allowed excited states of Ne and Al3+ under classical and quantum plasma environments. The effect of confinement due to classical plasma has been incorporated through screened Coulomb potential, while that of quantum plasma has been treated by exponential cosine screened Coulomb potential. The confined structural properties investigated are the depression of ionization potential, low lying excitation energies (dipole allowed), oscillator strengths, transition probabilities, and frequency dependent polarizabilities under systematic variation of the plasma-atom coupling strength determined through the screening parameter. Specific atomic systems are chosen for their astrophysical importance and availability of experimental data related to laboratory plasma with special reference to Al3+ ion. Here, we consider 1 s22 s22 p6(1S0)→1 s22 s22 p5 n s /n d (1P1) (n =3 ,4 ) dipole allowed transitions of Ne and Al3+. Results for the free (isolated) atomic systems agree well with those available in the literature. Spectroscopic properties under confinement show systematic and interesting pattern with respect to plasma screening parameter.

High-precision measurement of the X-ray Cu Kα spectrum

PubMed Central

Mendenhall, Marcus H.; Henins, Albert; Hudson, Lawrence T.; Szabo, Csilla I.; Windover, Donald; Cline, James P.

2017-01-01

The structure of the X-ray emission lines of the Cu Kα complex has been remeasured on a newly commissioned instrument, in a manner directly traceable to the Système Internationale definition of the meter. In this measurement, the region from 8000 eV to 8100 eV has been covered with a highly precise angular scale, and well-defined system efficiency, providing accurate wavelengths and relative intensities. This measurement updates the standard multi-Lorentzian-fit parameters from Härtwig, Hölzer, et al., and is in modest disagreement with their results for the wavelength of the Kα1 line when compared via quadratic fitting of the peak top; the intensity ratio of Kα1 to Kα2 agrees within the combined error bounds. However, the position of the fitted top of Kα1 is very sensitive to the fit parameters, so it is not believed to be a robust value to quote without further qualification. We also provide accurate intensity and wavelength information for the so-called Kα3,4 “satellite” complex. Supplementary data is provided which gives the entire shape of the spectrum in this region, allowing it to be used directly in cases where simplified, multi-Lorentzian fits to it are not sufficiently accurate. PMID:28757682

An analytical approach for the simulation of flow in a heterogeneous confined aquifer with a parameter zonation structure

NASA Astrophysics Data System (ADS)

Huang, Ching-Sheng; Yeh, Hund-Der

2016-11-01

This study introduces an analytical approach to estimate drawdown induced by well extraction in a heterogeneous confined aquifer with an irregular outer boundary. The aquifer domain is divided into a number of zones according to the zonation method for representing the spatial distribution of a hydraulic parameter field. The lateral boundary of the aquifer can be considered under the Dirichlet, Neumann or Robin condition at different parts of the boundary. Flow across the interface between two zones satisfies the continuities of drawdown and flux. Source points, each of which has an unknown volumetric rate representing the boundary effect on the drawdown, are allocated around the boundary of each zone. The solution of drawdown in each zone is expressed as a series in terms of the Theis equation with unknown volumetric rates from the source points. The rates are then determined based on the aquifer boundary conditions and the continuity requirements. The estimated aquifer drawdown by the present approach agrees well with a finite element solution developed based on the Mathematica function NDSolve. As compared with the existing numerical approaches, the present approach has a merit of directly computing the drawdown at any given location and time and therefore takes much less computing time to obtain the required results in engineering applications.

Measuring and modeling diffuse scattering in protein X-ray crystallography

PubMed Central

Van Benschoten, Andrew H.; Liu, Lin; Gonzalez, Ana; Brewster, Aaron S.; Sauter, Nicholas K.; Wall, Michael E.

2016-01-01

X-ray diffraction has the potential to provide rich information about the structural dynamics of macromolecules. To realize this potential, both Bragg scattering, which is currently used to derive macromolecular structures, and diffuse scattering, which reports on correlations in charge density variations, must be measured. Until now, measurement of diffuse scattering from protein crystals has been scarce because of the extra effort of collecting diffuse data. Here, we present 3D measurements of diffuse intensity collected from crystals of the enzymes cyclophilin A and trypsin. The measurements were obtained from the same X-ray diffraction images as the Bragg data, using best practices for standard data collection. To model the underlying dynamics in a practical way that could be used during structure refinement, we tested translation–libration–screw (TLS), liquid-like motions (LLM), and coarse-grained normal-modes (NM) models of protein motions. The LLM model provides a global picture of motions and was refined against the diffuse data, whereas the TLS and NM models provide more detailed and distinct descriptions of atom displacements, and only used information from the Bragg data. Whereas different TLS groupings yielded similar Bragg intensities, they yielded different diffuse intensities, none of which agreed well with the data. In contrast, both the LLM and NM models agreed substantially with the diffuse data. These results demonstrate a realistic path to increase the number of diffuse datasets available to the wider biosciences community and indicate that dynamics-inspired NM structural models can simultaneously agree with both Bragg and diffuse scattering. PMID:27035972

Measuring and modeling diffuse scattering in protein X-ray crystallography

DOE PAGES

Van Benschoten, Andrew H.; Liu, Lin; Gonzalez, Ana; ...

2016-03-28

X-ray diffraction has the potential to provide rich information about the structural dynamics of macromolecules. To realize this potential, both Bragg scattering, which is currently used to derive macromolecular structures, and diffuse scattering, which reports on correlations in charge density variations, must be measured. Until now, measurement of diffuse scattering from protein crystals has been scarce because of the extra effort of collecting diffuse data. Here, we present 3D measurements of diffuse intensity collected from crystals of the enzymes cyclophilin A and trypsin. The measurements were obtained from the same X-ray diffraction images as the Bragg data, using best practicesmore » for standard data collection. To model the underlying dynamics in a practical way that could be used during structure refinement, we tested translation–libration–screw (TLS), liquid-like motions (LLM), and coarse-grained normal-modes (NM) models of protein motions. The LLM model provides a global picture of motions and was refined against the diffuse data, whereas the TLS and NM models provide more detailed and distinct descriptions of atom displacements, and only used information from the Bragg data. Whereas different TLS groupings yielded similar Bragg intensities, they yielded different diffuse intensities, none of which agreed well with the data. In contrast, both the LLM and NM models agreed substantially with the diffuse data. In conclusion, these results demonstrate a realistic path to increase the number of diffuse datasets available to the wider biosciences community and indicate that dynamics-inspired NM structural models can simultaneously agree with both Bragg and diffuse scattering.« less

Transport regimes spanning magnetization-coupling phase space

DOE PAGES

Baalrud, Scott D.; Daligault, Jérôme

2017-10-06

The manner in which transport properties vary over the entire parameter-space of coupling and magnetization strength is explored in this paper. Four regimes are identified based on the relative size of the gyroradius compared to other fundamental length scales: the collision mean free path, Debye length, distance of closest approach, and interparticle spacing. Molecular dynamics simulations of self-diffusion and temperature anisotropy relaxation spanning the parameter space are found to agree well with the predicted boundaries. Finally, comparison with existing theories reveals regimes where they succeed, where they fail, and where no theory has yet been developed.

Transport regimes spanning magnetization-coupling phase space

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

Baalrud, Scott D.; Daligault, Jérôme

The manner in which transport properties vary over the entire parameter-space of coupling and magnetization strength is explored in this paper. Four regimes are identified based on the relative size of the gyroradius compared to other fundamental length scales: the collision mean free path, Debye length, distance of closest approach, and interparticle spacing. Molecular dynamics simulations of self-diffusion and temperature anisotropy relaxation spanning the parameter space are found to agree well with the predicted boundaries. Finally, comparison with existing theories reveals regimes where they succeed, where they fail, and where no theory has yet been developed.

Test of parameter-free local pseudopotential for the study of dynamical elastic constants - Cu as a prototype

NASA Astrophysics Data System (ADS)

Bhatia, K. G.; Vyas, S. M.; Patel, A. B.; Bhatt, N. K.; Vyas, P. R.; Gohel, V. B.

2018-05-01

Using parameter-free (first principles local) pseudopotential, in the present communication we have calculated dynamical elastic constants (C11, C12 and C44), bulk modulus (B), shear modulus (µp), Young's modulus (Y) and Poisson's ratio (σ) in long wavelength limit. Our computed results are well agreed for C44 and B with experiment and with other theoretical results obtained within framework of second order perturbation pseudopotential theory. From the present study we conclude that pseudopotential used contain s-p hybridization and no extra term is required to account core-core repulsion.

Stochastic dynamics and logistic population growth

NASA Astrophysics Data System (ADS)

Méndez, Vicenç; Assaf, Michael; Campos, Daniel; Horsthemke, Werner

2015-06-01

The Verhulst model is probably the best known macroscopic rate equation in population ecology. It depends on two parameters, the intrinsic growth rate and the carrying capacity. These parameters can be estimated for different populations and are related to the reproductive fitness and the competition for limited resources, respectively. We investigate analytically and numerically the simplest possible microscopic scenarios that give rise to the logistic equation in the deterministic mean-field limit. We provide a definition of the two parameters of the Verhulst equation in terms of microscopic parameters. In addition, we derive the conditions for extinction or persistence of the population by employing either the momentum-space spectral theory or the real-space Wentzel-Kramers-Brillouin approximation to determine the probability distribution function and the mean time to extinction of the population. Our analytical results agree well with numerical simulations.

Transport induced by large scale convective structures in a dipole-confined plasma.

PubMed

Grierson, B A; Mauel, M E; Worstell, M W; Klassen, M

2010-11-12

Convective structures characterized by E×B motion are observed in a dipole-confined plasma. Particle transport rates are calculated from density dynamics obtained from multipoint measurements and the reconstructed electrostatic potential. The calculated transport rates determined from the large-scale dynamics and local probe measurements agree in magnitude, show intermittency, and indicate that the particle transport is dominated by large-scale convective structures.

Structures and Materials Panel. Summary Record of the Panel Meeting (50th) held at War Museum, Athens, Greece Spring-1980.

DTIC Science & Technology

1980-01-01

3D ) configurations and each member agreed to send his final MEMBERS comments to the Coordinator by 31 MAY 1980 The draft report specified three...34conventional" 3D wings, The Working Group agreed to add two supercritical wings. 1. The GELAC/NLR/FDL/NASA wing (clean) 2. The ZKP wing (with oscillating...Similarly Mr Ziummermannagreed to provide all necessary data for the ZKP wing by 31 MAY 1980. The BLAND Coordinator is to submit his final 3D report

Seasonal thermal energy storage in aquifers: Mathematical modeling studies in 1979

NASA Technical Reports Server (NTRS)

Tsang, C. F.

1980-01-01

A numerical model of water and heat flow in geologic media was developed, verified, and tested. The hydraulic parameters (transmittivity and storativity) and the location of a linear hydrologic barrier were simulated and compared with results from field experiments involving two injection-storage-recovery cycles. For both cycles, the initial simulated and observed temperatures agree (55c).

A new theory of gravity.

NASA Technical Reports Server (NTRS)

Ni, W.-T.

1973-01-01

A new relativistic theory of gravity is presented. This theory agrees with all experiments to date. It is a metric theory; it is Lagrangian-based; and it possesses a preferred frame with conformally flat space slices. With an appropriate choice of certain adjustable functions and parameters and of the cosmological model, this theory possesses precisely the same post-Newtonian limit as general relativity.

Experimental determination of J-Q in the two-parameter characterization of fracture

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

Li, S.; Chiang, F.P.

1995-11-01

It is well recognized that using a single parameter to characterize crack tip deformation is no long adequate if constraint is present. Several approaches of two-parameter characterization scheme have been proposed. There are the J-T approach, the J-Q approach of Shih et al and the J-Q approach of Sharma and Aravas. The authors propose a scheme to measure the J and Q of the J-Q theory of Sharma and Aravas. They find that with the addition of Q term the experimentally measured U-field displacement component agrees well with the theoretical prediction. The agreement increases as the crack tip constraint increases.more » The results of a SEN and a CN specimen are presented.« less

Relativistic effects in electron impact ionization from the p-orbital

NASA Astrophysics Data System (ADS)

Haque, A. K. F.; Uddin, M. A.; Basak, A. K.; Karim, K. R.; Saha, B. C.; Malik, F. B.

2006-06-01

The parameters of our recent modification of BELI formula (MBELL) [A.K.F. Haque, M.A. Uddin, A.K. Basak, K.R. Karim, B.C. Saha, Phys. Rev. A 73 (2006) 012708] are generalized in terms of the orbital quantum numbers nl to evaluate the electron impact ionization (EII) cross sections of a wide range of isoelectronic targets (H to Ne series) and incident energies. For both the open and closed p-shell targets, the present MBELL results with a single parameter set, agree nicely with the experimental cross sections. The relativistic effect of ionization in the 2p subshell of U82+ for incident energies up to 250 MeV is well accounted for by the prescribed parameters of the model.

Laser pulse heating of steel mixing with WC particles in a irradiated region

NASA Astrophysics Data System (ADS)

Shuja, S. Z.; Yilbas, B. S.; Ali, H.; Karatas, C.

2016-12-01

Laser pulse heating of steel mixing with tungsten carbide (WC) particles is carried out. Temperature field in the irradiated region is simulated in line with the experimental conditions. In the analysis, a laser pulse parameter is introduced, which defines the laser pulse intensity distribution at the irradiated surface. The influence of the laser parameter on the melt pool size and the maximum temperature increase in the irradiated region is examined. Surface temperature predictions are compared with the experimental data. In addition, the distribution of WC particles and their re-locations in the treated layer, due to combination of the natural convection and Marangoni currents, are predicted. The findings are compared to the experimental data. It is found that surface temperature predictions agree well with the experimental data. The dislocated WC particles form a streamlining in the near region of the melt pool wall, which agree with the experimental findings. The Gaussian distribution of the laser pulse intensity results in the maximum peak temperature and the maximum flow velocity inside the melt pool. In this case, the melt pool depth becomes the largest as compared to those corresponding to other laser pulse intensity distributions at the irradiated surface.

Solving delay differential equations in S-ADAPT by method of steps.

PubMed

Bauer, Robert J; Mo, Gary; Krzyzanski, Wojciech

2013-09-01

S-ADAPT is a version of the ADAPT program that contains additional simulation and optimization abilities such as parametric population analysis. S-ADAPT utilizes LSODA to solve ordinary differential equations (ODEs), an algorithm designed for large dimension non-stiff and stiff problems. However, S-ADAPT does not have a solver for delay differential equations (DDEs). Our objective was to implement in S-ADAPT a DDE solver using the methods of steps. The method of steps allows one to solve virtually any DDE system by transforming it to an ODE system. The solver was validated for scalar linear DDEs with one delay and bolus and infusion inputs for which explicit analytic solutions were derived. Solutions of nonlinear DDE problems coded in S-ADAPT were validated by comparing them with ones obtained by the MATLAB DDE solver dde23. The estimation of parameters was tested on the MATLB simulated population pharmacodynamics data. The comparison of S-ADAPT generated solutions for DDE problems with the explicit solutions as well as MATLAB produced solutions which agreed to at least 7 significant digits. The population parameter estimates from using importance sampling expectation-maximization in S-ADAPT agreed with ones used to generate the data. Published by Elsevier Ireland Ltd.

Optimum data weighting and error calibration for estimation of gravitational parameters

NASA Technical Reports Server (NTRS)

Lerch, Francis J.

1989-01-01

A new technique was developed for the weighting of data from satellite tracking systems in order to obtain an optimum least-squares solution and an error calibration for the solution parameters. Data sets from optical, electronic, and laser systems on 17 satellites in GEM-T1 Goddard Earth Model-T1 (GEM-T1) were employed toward application of this technique for gravity field parameters. Also GEM-T2 (31 satellites) was recently computed as a direct application of the method and is summarized. The method employs subset solutions of the data associated with the complete solution to agree with their error estimates. With the adjusted weights the process provides for an automatic calibration of the error estimates for the solution parameters. The data weights derived are generally much smaller than corresponding weights obtained from nominal values of observation accuracy or residuals. Independent tests show significant improvement for solutions with optimal weighting. The technique is general and may be applied to orbit parameters, station coordinates, or other parameters than the gravity model.

An Experimental and Computational Investigation into the Gas-Phase Acidities of Tyrosine and Phenylalanine: Three Structures for Deprotonated Tyrosine

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

Bokatzian, Samantha S.; Stover, Michele L.; Plummer, Chelsea E.

Using mass spectrometry and correlated molecular orbital theory, three deprotonated structures were revealed for the amino acid tyrosine. The structures were distinguished experimentally by ion/molecule reactions involving proton transfer and trimethylsilyl azide. Gas-phase acidities from proton transfer reactions and from G3(MP2) calculations generally agree well. The lowest energy structure, which was only observed experimentally using electrospray ionization from aprotic solvents, is deprotonated at the carboxylic acid group and is predicted to be highly folded. A second unfolded carboxylate structure is several kcal/mol higher in energy and primarily forms from protic solvents. Protic solvents also yield a structure deprotonated at themore » phenolic side chain, which experiments find to be intermediate in energy to the two carboxylate forms. G3(MP2) calculations indicate that the three structures differ in energy by only 2.5 kcal/mol, yet they are readily distinguished experimentally. Structural abundance ratios are dependent upon experimental conditions, including the solvent and accumulation time of ions in a hexapole. Under some conditions, carboxylate ions may convert to phenolate ions. For phenylalanine, which lacks a phenolic group, only one deprotonated structure was observed experimentally when electrosprayed from protic solvent. This agrees with G3(MP2) calculations that find the folded and unfolded carboxylate forms to differ by 0.3 kcal/mol.« less

75 FR 43105 - Airworthiness Directives; PIAGGIO AERO INDUSTRIES S.p.A Model PIAGGIO P-180 Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2010-07-23

... beams and the rear pressurized bulkhead. If left uncorrected, long term fatigue stress could locally... term fatigue stress could locally weaken the structure, compromising the fuselage structural integrity... reviewed the MCAI and related service information and, in general, agree with their substance. But we might...

Evaluating the Metacognitive Awareness Inventory Using Empirical Factor-Structure Evidence

ERIC Educational Resources Information Center

Harrison, George M.; Vallin, Lisa M.

2018-01-01

Many scholars agree on the general theoretical structure of metacognition, which is what informed the development of the Metacognitive Awareness Inventory (MAI). Although self-report instruments such as the MAI suffer many threats to validity, they continue to be used in research and practice because of their convenience. With the MAI, studies…

Causal Indicator Models: Unresolved Issues of Construction and Evaluation

ERIC Educational Resources Information Center

West, Stephen G.; Grimm, Kevin J.

2014-01-01

These authors agree with Bainter and Bollen that causal effects represents a useful measurement structure in some applications. The structure of the science of the measurement problem should determine the model; the measurement model should not determine the science. They also applaud Bainter and Bollen's important reminder that the full…

Effective theories of universal theories

DOE PAGES

Wells, James D.; Zhang, Zhengkang

2016-01-20

It is well-known but sometimes overlooked that constraints on the oblique parameters (most notably S and T parameters) are generally speaking only applicable to a special class of new physics scenarios known as universal theories. The oblique parameters should not be associated with Wilson coefficients in a particular operator basis in the effective field theory (EFT) framework, unless restrictions have been imposed on the EFT so that it describes universal theories. Here, we work out these restrictions, and present a detailed EFT analysis of universal theories. We find that at the dimension-6 level, universal theories are completely characterized by 16more » parameters. They are conveniently chosen to be: 5 oblique parameters that agree with the commonly-adopted ones, 4 anomalous triple-gauge couplings, 3 rescaling factors for the h 3, hff, hV V vertices, 3 parameters for hV V vertices absent in the Standard Model, and 1 four-fermion coupling of order yf 2. Furthermore, all these parameters are defined in an unambiguous and basis-independent way, allowing for consistent constraints on the universal theories parameter space from precision electroweak and Higgs data.« less

Effective theories of universal theories

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

Wells, James D.; Zhang, Zhengkang

It is well-known but sometimes overlooked that constraints on the oblique parameters (most notably S and T parameters) are generally speaking only applicable to a special class of new physics scenarios known as universal theories. The oblique parameters should not be associated with Wilson coefficients in a particular operator basis in the effective field theory (EFT) framework, unless restrictions have been imposed on the EFT so that it describes universal theories. Here, we work out these restrictions, and present a detailed EFT analysis of universal theories. We find that at the dimension-6 level, universal theories are completely characterized by 16more » parameters. They are conveniently chosen to be: 5 oblique parameters that agree with the commonly-adopted ones, 4 anomalous triple-gauge couplings, 3 rescaling factors for the h 3, hff, hV V vertices, 3 parameters for hV V vertices absent in the Standard Model, and 1 four-fermion coupling of order yf 2. Furthermore, all these parameters are defined in an unambiguous and basis-independent way, allowing for consistent constraints on the universal theories parameter space from precision electroweak and Higgs data.« less

Contribution of first-principles calculations to multinuclear NMR analysis of borosilicate glasses.

PubMed

Soleilhavoup, Anne; Delaye, Jean-Marc; Angeli, Frédéric; Caurant, Daniel; Charpentier, Thibault

2010-12-01

Boron-11 and silicon-29 NMR spectra of xSiO(2)-(1-x)B(2)O(3) glasses (x=0.40, 0.80 and 0.83) have been calculated using a combination of molecular dynamics (MD) simulations with density functional theory (DFT) calculations of NMR parameters. Structure models of 200 atoms have been generated using classical force fields and subsequently relaxed at the PBE-GGAlevel of DFT theory. The gauge including projector augmented wave (GIPAW) method is then employed for computing the shielding and electric field gradient tensors for each silicon and boron atom. Silicon-29 MAS and boron-11 MQMAS NMR spectra of two glasses (x=0.40 and 0.80) have been acquired and theoretical spectra are found to well agree with the experimental data. For boron-11, the NMR parameter distributions have been analysed using a Kernel density estimation (KDE) approach which is shown to highlight its main features. Accordingly, a new analytical model that incorporates the observed correlations between the NMR parameters is introduced. It significantly improves the fit of the (11)B MQMAS spectra and yields, therefore, more reliable NMR parameter distributions. A new analytical model for a quantitative description of the dependence of the silicon-29 and boron-11 isotropic chemical shift upon the bond angles is proposed, which incorporates possibly the effect of SiO(2)-B(2)O(3) intermixing. Combining all the above procedures, we show how distributions of Si-O-T and B-O-T (T=Si, B) bond angles can be estimated from the distribution of isotropic chemical shift of silicon-29 and boron-11, respectively. Copyright © 2010 John Wiley & Sons, Ltd.

Galaxy clusters and cold dark matter - A low-density unbiased universe?

NASA Technical Reports Server (NTRS)

Bahcall, Neta A.; Cen, Renyue

1992-01-01

Large-scale simulations of a universe dominated by cold dark matter (CDM) are tested against two fundamental properties of clusters of galaxies: the cluster mass function and the cluster correlation function. We find that standard biased CDM models are inconsistent with these observations for any bias parameter b. A low-density, low-bias CDM-type model, with or without a cosmological constant, appears to be consistent with both the cluster mass function and the cluster correlations. The low-density model agrees well with the observed correlation function of the Abell, Automatic Plate Measuring Facility (APM), and Edinburgh-Durham cluster catalogs. The model is in excellent agreement with the observed dependence of the correlation strength on cluster mean separation, reproducing the measured universal dimensionless cluster correlation. The low-density model is also consistent with other large-scale structure observations, including the APM angular galaxy-correlations, and for lambda = 1-Omega with the COBE results of the microwave background radiation fluctuations.

Elves and associated electron density changes due to cloud-to-ground and in-cloud lightning discharges

NASA Astrophysics Data System (ADS)

Marshall, R. A.; Inan, U. S.; Glukhov, V. S.

2010-04-01

A 3-D finite difference time domain model is used to simulate the lightning electromagnetic pulse (EMP) and its interaction with the lower ionosphere. Results agree with the frequently observed, doughnut-shaped optical signature of elves but show that the structure exhibits asymmetry due to the presence of Earth's ambient magnetic field. Furthermore, in-cloud (horizontal) lightning channels produce observable optical emissions without the doughnut shape and, in fact, produce a much stronger optical output for the same channel current. Electron density perturbations associated with elves are also calculated, with contributions from attachment and ionization. Results presented as a function of parameters such as magnetic field direction, dipole current orientation, altitude and amplitude, and ambient ionospheric density profile demonstrate the highly nonlinear nature of the EMP-ionosphere interaction. Ionospheric effects of a sequence of in-cloud discharges are calculated, simulating a burst of in-cloud lightning activity and resulting in large density changes in the overlying ionosphere.

Negative refraction imaging of acoustic metamaterial lens in the supersonic range

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

Han, Jianning; Wen, Tingdun; Key Laboratory of Electronic Testing Technology, North University of China, Taiyuan 030051

2014-05-15

Acoustic metamaterials with negative refraction index is the most promising method to overcome the diffraction limit of acoustic imaging to achieve ultrahigh resolution. In this paper, we use localized resonant phononic crystal as the unit cell to construct the acoustic negative refraction lens. Based on the vibration model of the phononic crystal, negative quality parameters of the lens are obtained while excited near the system resonance frequency. Simulation results show that negative refraction of the acoustic lens can be achieved when a sound wave transmiting through the phononic crystal plate. The patterns of the imaging field agree well with thatmore » of the incident wave, while the dispersion is very weak. The unit cell size in the simulation is 0.0005 m and the wavelength of the sound source is 0.02 m, from which we show that acoustic signal can be manipulated through structures with dimensions much smaller than the wavelength of incident wave.« less

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

Vins, M.

This contribution overviews neutron spectrum measurement, which was done on training reactor VR-1 Sparrow with a new nuclear fuel. Former nuclear fuel IRT-3M was changed for current nuclear fuel IRT-4M with lower enrichment of 235U (enrichment was reduced from former 36% to 20%) in terms of Reduced Enrichment for Research and Test Reactors (RERTR) Program. Neutron spectrum measurement was obtained by irradiation of activation foils at the end of pipe of rabit system and consecutive deconvolution of obtained saturated activities. Deconvolution was performed by computer iterative code SAND-II with 620 groups' structure. All gamma measurements were performed on Canberra HPGe.more » Activation foils were chosen according physical and nuclear parameters from the set of certificated foils. The Resulting differential flux at the end of pipe of rabit system agreed well with typical spectrum of light water reactor. Measurement of neutron spectrum has brought better knowledge about new reactor core C1 and improved methodology of activation measurement. (author)« less

Multifractal characteristics of multiparticle production in heavy-ion collisions at SPS energies

NASA Astrophysics Data System (ADS)

Khan, Shaista; Ahmad, Shakeel

Entropy, dimensions and other multifractal characteristics of multiplicity distributions of relativistic charged hadrons produced in ion-ion collisions at SPS energies are investigated. The analysis of the experimental data is carried out in terms of phase space bin-size dependence of multiplicity distributions following the Takagi’s approach. Yet another method is also followed to study the multifractality which, is not related to the bin-width and (or) the detector resolution, rather involves multiplicity distribution of charged particles in full phase space in terms of information entropy and its generalization, Rényi’s order-q information entropy. The findings reveal the presence of multifractal structure — a remarkable property of the fluctuations. Nearly constant values of multifractal specific heat “c” estimated by the two different methods of analysis followed indicate that the parameter “c” may be used as a universal characteristic of the particle production in high energy collisions. The results obtained from the analysis of the experimental data agree well with the predictions of Monte Carlo model AMPT.

Analysis and Design of a Novel W-band SPST Switch by Employing Full-Wave EM Simulator

NASA Astrophysics Data System (ADS)

Xu, Zhengbin; Guo, Jian; Qian, Cheng; Dou, Wenbin

2011-12-01

In this paper, a W-band single pole single throw (SPST) switch based on a novel PIN diode model is presented. The PIN diode is modeled using a full-wave electromagnetic (EM) simulator and its parasitic parameters under both forward and reverse bias states are described by a T-network. By this approach, the measurement-based model, which is usually a must for high performance switch design, is no longer necessary. A compensation structure is optimized to obtain a high isolation of the switch. Accordingly, a W-band SPST switch is designed using a full wave EM simulator. Measurement results agree very well with simulated ones. Our measurements show that the developed switch has less than 1.5 dB insertion loss under the `on' state from 88 GHz to 98 GHz. Isolation greater than 30 dB over 2 GHz bandwidth and greater than 20 dB over 5 GHz bandwidth can be achieved at the center frequency of 94 GHz under the `off' state.

Half-lives of α -decaying nuclei in the medium-mass region within the transfer matrix method

NASA Astrophysics Data System (ADS)

Wu, Shuangxiang; Qian, Yibin; Ren, Zhongzhou

2018-05-01

The α -decay half-lives of even-even nuclei from Sm to Th are systematically studied based on the transfer matrix method. For the nuclear potential, a type of cosh-parametrized form is applied to calculate the penetration probability. Through a least-squares fit to experimental half-lives, we optimize the parameters in the potential and the α preformation factor P0. During this process, P0 is treated as a constant for each parent nucleus. Eventually, the calculated half-lives are found to agree well with the experimental data, which verifies the accuracy of the present approach. Furthermore, in recent studies, P0 is regulated by the shell and paring effects plus the nuclear deformation. To this end, P0 is here associated with the structural quantity, i.e., the microscopic correction of nuclear mass (Emic). In this way, the agreement between theory and experiment is greatly improved by more than 20%, validating the appropriate treatment of P0 in the scheme of Emic.

Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis and ab initio Theory

NASA Astrophysics Data System (ADS)

Frandsen, Benjamin A.; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J.; Staunton, Julie B.; Billinge, Simon J. L.

2016-05-01

We present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ˜1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. The Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.

Validation of a reduced-order jet model for subsonic and underexpanded hydrogen jets

DOE PAGES

Li, Xuefang; Hecht, Ethan S.; Christopher, David M.

2016-01-01

Much effort has been made to model hydrogen releases from leaks during potential failures of hydrogen storage systems. A reduced-order jet model can be used to quickly characterize these flows, with low computational cost. Notional nozzle models are often used to avoid modeling the complex shock structures produced by the underexpanded jets by determining an “effective” source to produce the observed downstream trends. In our work, the mean hydrogen concentration fields were measured in a series of subsonic and underexpanded jets using a planar laser Rayleigh scattering system. Furthermore, we compared the experimental data to a reduced order jet modelmore » for subsonic flows and a notional nozzle model coupled to the jet model for underexpanded jets. The values of some key model parameters were determined by comparisons with the experimental data. Finally, the coupled model was also validated against hydrogen concentrations measurements for 100 and 200 bar hydrogen jets with the predictions agreeing well with data in the literature.« less

Synthesis of ktenasite, a double hydroxide of zinc and copper, and its intercalation reaction

NASA Astrophysics Data System (ADS)

Xue, Mei; Chitrakar, Ramesh; Sakane, Kohji; Ooi, Kenta; Kobayashi, Shoichi; Ohnishi, Masayuki; Doi, Akira

2004-04-01

Ktenasite was synthesized by the simple method of mixing ZnO powder with CuSO 4 solution at room temperature. The X-ray diffraction pattern of synthesized ktenasite was very similar to that of mineral ktenasite. The lattice parameters were determined as a=0.559, b=0.616, c=2.374 nm and β=95.63°, which agreed comparatively well with those for mineral ktenasite. The synthesized ktenasite consisted of thin rectangular particles ranging in size from 2 to 4 μm in length. TEM observation suggested the formation of a super lattice structure in the a-axis direction and significant crystal growth in the b-axis direction. The intercalation reaction of sodium dodecyl sulfate (NaDS) with ktenasite showed that the intercalation took place accompanied by the expansion of basal spacing from 1.17 to 2.70 nm. The reaction progressed by the SO 42-/DS - anion exchange mechanism with the dissolution of interlayer [Zn(H 2O) 6]SO 4 salt.

Vibrational, structural and electronic properties investigation by DFT calculations and molecular docking studies with DNA topoisomerase II of strychnobrasiline type alkaloids: A theoretical approach for potentially bioactive molecules

NASA Astrophysics Data System (ADS)

Costa, Renyer A.; Oliveira, Kelson M. T.; Costa, Emmanoel Vilaça; Pinheiro, Maria L. B.

2017-10-01

A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline is presented using the Becke three-parameter Lee-Yang-Parr function (B3LYP) and 6-311G(2d,p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing close values. The calculated HOMO-LUMO gap values showed that the presence of substituents in the benzene ring influences the quantum properties which are directly related to the reactive properties. Theoretical UV spectra agreed well with the measured experimental data, with bands assigned. In addition, Natural Bond Orbitals (NBOs), Mapped molecular electrostatic potential surface (MEPS) and NLO calculations were also performed at the same theory level. The theoretical vibrational analysis revealed several characteristic vibrations that may be used as a diagnostic tool for other strychnobrasiline type alkaloids, simplifying their identification and structural characterization. Molecular docking calculations with DNA Topoisomerase II-DNA complex showed binding free energies values of -8.0 and -9.5 kcal/mol for strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline respectively, while for amsacrine, used for the treatment of leukemia, the binding free energy ΔG presented a value of -10.0 kcal/mol, suggesting that strychnobrasiline derivative alkaloids might exhibit an antineoplastic activity.

Effects of the c-Si/a-SiO2 interfacial atomic structure on its band alignment: an ab initio study.

PubMed

Zheng, Fan; Pham, Hieu H; Wang, Lin-Wang

2017-12-13

The crystalline-Si/amorphous-SiO 2 (c-Si/a-SiO 2 ) interface is an important system used in many applications, ranging from transistors to solar cells. The transition region of the c-Si/a-SiO 2 interface plays a critical role in determining the band alignment between the two regions. However, the question of how this interface band offset is affected by the transition region thickness and its local atomic arrangement is yet to be fully investigated. Here, by controlling the parameters of the classical Monte Carlo bond switching algorithm, we have generated the atomic structures of the interfaces with various thicknesses, as well as containing Si at different oxidation states. A hybrid functional method, as shown by our calculations to reproduce the GW and experimental results for bulk Si and SiO 2 , was used to calculate the electronic structure of the heterojunction. This allowed us to study the correlation between the interface band characterization and its atomic structures. We found that although the systems with different thicknesses showed quite different atomic structures near the transition region, the calculated band offset tended to be the same, unaffected by the details of the interfacial structure. Our band offset calculation agrees well with the experimental measurements. This robustness of the interfacial electronic structure to its interfacial atomic details could be another reason for the success of the c-Si/a-SiO 2 interface in Si-based electronic applications. Nevertheless, when a reactive force field is used to generate the a-SiO 2 and c-Si/a-SiO 2 interfaces, the band offset significantly deviates from the experimental values by about 1 eV.

Effects of the c-Si/a-SiO 2 interfacial atomic structure on its band alignment: an ab initio study

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

Zheng, Fan; Pham, Hieu H.; Wang, Lin-Wang

The crystalline-Si/amorphous-SiO 2 (c-Si/a-SiO 2) interface is an important system used in many applications, ranging from transistors to solar cells. The transition region of the c-Si/a-SiO 2 interface plays a critical role in determining the band alignment between the two regions. However, the question of how this interface band offset is affected by the transition region thickness and its local atomic arrangement is yet to be fully investigated. Here in this study, by controlling the parameters of the classical Monte Carlo bond switching algorithm, we have generated the atomic structures of the interfaces with various thicknesses, as well as containingmore » Si at different oxidation states. A hybrid functional method, as shown by our calculations to reproduce the GW and experimental results for bulk Si and SiO 2, was used to calculate the electronic structure of the heterojunction. This allowed us to study the correlation between the interface band characterization and its atomic structures. We found that although the systems with different thicknesses showed quite different atomic structures near the transition region, the calculated band offset tended to be the same, unaffected by the details of the interfacial structure. Our band offset calculation agrees well with the experimental measurements. This robustness of the interfacial electronic structure to its interfacial atomic details could be another reason for the success of the c-Si/a-SiO 2 interface in Si-based electronic applications. Nevertheless, when a reactive force field is used to generate the a-SiO 2 and c-Si/a-SiO 2 interfaces, the band offset significantly deviates from the experimental values by about 1 eV« less

Effects of the c-Si/a-SiO 2 interfacial atomic structure on its band alignment: an ab initio study

DOE PAGES

Zheng, Fan; Pham, Hieu H.; Wang, Lin-Wang

2017-11-13

The crystalline-Si/amorphous-SiO 2 (c-Si/a-SiO 2) interface is an important system used in many applications, ranging from transistors to solar cells. The transition region of the c-Si/a-SiO 2 interface plays a critical role in determining the band alignment between the two regions. However, the question of how this interface band offset is affected by the transition region thickness and its local atomic arrangement is yet to be fully investigated. Here in this study, by controlling the parameters of the classical Monte Carlo bond switching algorithm, we have generated the atomic structures of the interfaces with various thicknesses, as well as containingmore » Si at different oxidation states. A hybrid functional method, as shown by our calculations to reproduce the GW and experimental results for bulk Si and SiO 2, was used to calculate the electronic structure of the heterojunction. This allowed us to study the correlation between the interface band characterization and its atomic structures. We found that although the systems with different thicknesses showed quite different atomic structures near the transition region, the calculated band offset tended to be the same, unaffected by the details of the interfacial structure. Our band offset calculation agrees well with the experimental measurements. This robustness of the interfacial electronic structure to its interfacial atomic details could be another reason for the success of the c-Si/a-SiO 2 interface in Si-based electronic applications. Nevertheless, when a reactive force field is used to generate the a-SiO 2 and c-Si/a-SiO 2 interfaces, the band offset significantly deviates from the experimental values by about 1 eV« less

Synthesis and Crystal and Electronic Structures of the Dinuclear Platinum Compounds [PEtPh(3)](2)[Pt(2)(&mgr;-PPh(2))(2)(C(6)F(5))(4)] and [Pt(2)(&mgr;-PPh(2))(2)(C(6)F(5))(4)]: A Computational Study by Density Functional Theory.

PubMed

Alonso, Ester; Casas, José M.; Cotton, F. Albert; Feng, Xuejung; Forniés, Juan; Fortuño, Consuelo; Tomas, Milagros

1999-11-01

The electrolytic behavior of the dinuclear complexes [NBu(4)](2)[MM'(&mgr;-PPh(2))(2)(C(6)F(5))(4)] (M = M' = Pt (1), Pd (1a); M = Pt, M' = Pd (1b)) has been studied, showing electrochemically irreversible oxidation and related reduction processes. The chemical oxidation of the binuclear compound for M = M' = Pt, results in the formation of the binuclear Pt(III) compound [Pt(2)(&mgr;-PPh(2))(2)(C(6)F(5))(4)]. The crystal structure analysis of both complexes has been carried out, showing very similar structures with similar Pt-C and Pt-P distances and analogous skeletons. However the Pt-Pt distances are very different, 3.621(1) Å for the Pt(II) compound and 2.7245(7) Å for the Pt(III) derivative (as are the parameters geometrically related to this Pt-Pt distance), suggesting that, in the Pt(III) compound, there is a strong Pt-Pt bond. Results of DFT calculations on [Pt(2)(&mgr;-PH(2))(2)(C(6)F(5))(4)](n)()(-) (n = 2, 0) agree very well with the crystallographic data and indicate that, in the Pt(III) compound, there is approximately a single sigma bond between the metal atoms.

Navier-Stokes and Euler solutions for lee-side flows over supersonic delta wings. A correlation with experiment

NASA Technical Reports Server (NTRS)

Mcmillin, S. Naomi; Thomas, James L.; Murman, Earll M.

1990-01-01

An Euler flow solver and a thin layer Navier-Stokes flow solver were used to numerically simulate the supersonic leeside flow fields over delta wings which were observed experimentally. Three delta wings with 75, 67.5, and 60 deg leading edge sweeps were computed over an angle-of-attack range of 4 to 20 deg at a Mach number 2.8. The Euler code and Navier-Stokes code predict equally well the primary flow structure where the flow is expected to be separated or attached at the leading edge based on the Stanbrook-Squire boundary. The Navier-Stokes code is capable of predicting both the primary and the secondary flow features for the parameter range investigated. For those flow conditions where the Euler code did not predict the correct type of primary flow structure, the Navier-Stokes code illustrated that the flow structure is sensitive to boundary layer model. In general, the laminar Navier-Stokes solutions agreed better with the experimental data, especially for the lower sweep delta wings. The computational results and a detailed re-examination of the experimental data resulted in a refinement of the flow classifications. This refinement in the flow classification results in the separation bubble with the shock flow type as the intermediate flow pattern between separated and attached flows.

Molecular Dynamics of a Water-Lipid Bilayer Interface

NASA Technical Reports Server (NTRS)

Wilson, Michael A.; Pohorille, Andrew

1994-01-01

We present results of molecular dynamics simulations of a glycerol 1-monooleate bilayer in water. The total length of analyzed trajectories is 5ns. The calculated width of the bilayer agrees well with the experimentally measured value. The interior of the membrane is in a highly disordered fluid state. Atomic density profile, orientational and conformational distribution functions, and order parameters indicate that disorder increases toward the center of the bilayer. Analysis of out-of-plane thermal fluctuations of the bilayer surfaces occurring at the time scale of the present calculations reveals that the distribution of modes agrees with predictions of the capillary wave model. Fluctuations of both bilayer surfaces are uncorrelated, yielding Gaussian distribution of instantaneous widths of the membrane. Fluctuations of the width produce transient thinning defects in the bilayer which occasionally span almost half of the membrane. The leading mechanism of these fluctuations is the orientational and conformational motion of head groups rather than vertical motion of the whole molecules. Water considerably penetrates the head group region of the bilayer but not its hydrocarbon core. The total net excess dipole moment of the interfacial water points toward the aqueous phase, but the water polarization profile is non-monotonic. Both water and head groups significantly contribute to the surface potential across the interface. The calculated sign of the surface potential is in agreement with that from experimental measurements, but the value is markedly overestimated. The structural and electrical properties of the water-bilayer system are discussed in relation to membrane functions, in particular transport of ions and nonelectrolytes across membranes.

Above-knee prosthesis design based on fatigue life using finite element method and design of experiment.

PubMed

Phanphet, Suwattanarwong; Dechjarern, Surangsee; Jomjanyong, Sermkiat

2017-05-01

The main objective of this work is to improve the standard of the existing design of knee prosthesis developed by Thailand's Prostheses Foundation of Her Royal Highness The Princess Mother. The experimental structural tests, based on the ISO 10328, of the existing design showed that a few components failed due to fatigue under normal cyclic loading below the required number of cycles. The finite element (FE) simulations of structural tests on the knee prosthesis were carried out. Fatigue life predictions of knee component materials were modeled based on the Morrow's approach. The fatigue life prediction based on the FE model result was validated with the corresponding structural test and the results agreed well. The new designs of the failed components were studied using the design of experimental approach and finite element analysis of the ISO 10328 structural test of knee prostheses under two separated loading cases. Under ultimate loading, knee prosthesis peak von Mises stress must be less than the yield strength of knee component's material and the total knee deflection must be lower than 2.5mm. The fatigue life prediction of all knee components must be higher than 3,000,000 cycles under normal cyclic loading. The design parameters are the thickness of joint bars, the diameter of lower connector and the thickness of absorber-stopper. The optimized knee prosthesis design meeting all the requirements was recommended. Experimental ISO 10328 structural test of the fabricated knee prosthesis based on the optimized design confirmed the finite element prediction. Copyright © 2017 IPEM. Published by Elsevier Ltd. All rights reserved.

Glaciation Effects on the Phylogeographic Structure of Oligoryzomys longicaudatus (Rodentia: Sigmodontinae) in the Southern Andes

PubMed Central

Palma, R. Eduardo; Boric-Bargetto, Dusan; Torres-Pérez, Fernando; Hernández, Cristián E.; Yates, Terry L.

2012-01-01

The long-tailed pygmy rice rat Oligoryzomys longicaudatus (Sigmodontinae), the major reservoir of Hantavirus in Chile and Patagonian Argentina, is widely distributed in the Mediterranean, Temperate and Patagonian Forests of Chile, as well as in adjacent areas in southern Argentina. We used molecular data to evaluate the effects of the last glacial event on the phylogeographic structure of this species. We examined if historical Pleistocene events had affected genetic variation and spatial distribution of this species along its distributional range. We sampled 223 individuals representing 47 localities along the species range, and sequenced the hypervariable domain I of the mtDNA control region. Aligned sequences were analyzed using haplotype network, Bayesian population structure and demographic analyses. Analysis of population structure and the haplotype network inferred three genetic clusters along the distribution of O. longicaudatus that mostly agreed with the three major ecogeographic regions in Chile: Mediterranean, Temperate Forests and Patagonian Forests. Bayesian Skyline Plots showed constant population sizes through time in all three clusters followed by an increase after and during the Last Glacial Maximum (LGM; between 26,000–13,000 years ago). Neutrality tests and the “g” parameter also suggest that populations of O. longicaudatus experienced demographic expansion across the species entire range. Past climate shifts have influenced population structure and lineage variation of O. longicaudatus. This species remained in refugia areas during Pleistocene times in southern Temperate Forests (and adjacent areas in Patagonia). From these refugia, O. longicaudatus experienced demographic expansions into Patagonian Forests and central Mediterranean Chile using glacial retreats. PMID:22396751

Glaciation effects on the phylogeographic structure of Oligoryzomys longicaudatus (Rodentia: Sigmodontinae) in the southern Andes.

PubMed

Palma, R Eduardo; Boric-Bargetto, Dusan; Torres-Pérez, Fernando; Hernández, Cristián E; Yates, Terry L

2012-01-01

The long-tailed pygmy rice rat Oligoryzomys longicaudatus (Sigmodontinae), the major reservoir of Hantavirus in Chile and Patagonian Argentina, is widely distributed in the Mediterranean, Temperate and Patagonian Forests of Chile, as well as in adjacent areas in southern Argentina. We used molecular data to evaluate the effects of the last glacial event on the phylogeographic structure of this species. We examined if historical Pleistocene events had affected genetic variation and spatial distribution of this species along its distributional range. We sampled 223 individuals representing 47 localities along the species range, and sequenced the hypervariable domain I of the mtDNA control region. Aligned sequences were analyzed using haplotype network, bayesian population structure and demographic analyses. Analysis of population structure and the haplotype network inferred three genetic clusters along the distribution of O. longicaudatus that mostly agreed with the three major ecogeographic regions in Chile: Mediterranean, Temperate Forests and Patagonian Forests. Bayesian Skyline Plots showed constant population sizes through time in all three clusters followed by an increase after and during the Last Glacial Maximum (LGM; between 26,000-13,000 years ago). Neutrality tests and the "g" parameter also suggest that populations of O. longicaudatus experienced demographic expansion across the species entire range. Past climate shifts have influenced population structure and lineage variation of O. longicaudatus. This species remained in refugia areas during Pleistocene times in southern Temperate Forests (and adjacent areas in Patagonia). From these refugia, O. longicaudatus experienced demographic expansions into Patagonian Forests and central Mediterranean Chile using glacial retreats.

Testing iSpec for the determination of atmospheric parameters and abundances of δ Cephei and RR Lyrae

NASA Astrophysics Data System (ADS)

Blanco-Cuaresma, S.; Anderson, R. I.; Eyer, L.; Mowlavi, N.

2017-03-01

Classical Cepheids and RR Lyrae stars are radially pulsating stars where the spectral type varies according to pulsation phase. Several studies used synthesis and the equivalent width method to determine the variations of effective temperature, surface gravity and metallicity for classical Cepheids and RR Lyrae stars (Luck and Andrievsky 2004; Kovtyukh et al. 2005; Andrievsky et al 2005; Luck et al 2008; Takeda et al. 2013; Fossati et al. 2014). We evaluated the applicability of iSpec (Blanco-Cuaresma et al. 2014 - http://www.blancocuaresma.com/s/), which has been extensively used with non-pulsating FGK stars, and derived atmospheric parameters as a function of phase for δ Cephei and RR Lyrae (the two prototypes stars for each class). The results showed that when we apply a non-adapted traditional spectroscopic method to pulsating stars, derived gravities do not seem to follow a physically logical evolution. Nevertheless, metallicity is globally stable and effective temperature variations globally agree with expectations from the radius variations indicated by the radial velocity variability. Max/min values and average results agree with the literature. In terms of broadening parameters, macroturbulent and projected rotation velocities are very difficult to disentangle even if their profiles are not exactly the same. Individual chemical abundances as function of phase are stable as it was expected (the chemical composition of the star should not vary). We plan to use this information to identify absorption lines that are reliable and stable (less affected by blending) during the whole pulsating cycle. This new line selection may help to improve the determination of atmospheric parameters and it could allow us to be more confident in the study of other less known Cepheids and RR Lyrae stars.

First-principles study of low-spin LaCoO3 with structurally consistent Hubbard U

NASA Astrophysics Data System (ADS)

Hsu, H.; Umemoto, K.; Cococcioni, M.; Wentzcovitch, R.

2008-12-01

We use the local density approximation + Hubbard U (LDA+U) method to calculate the structural and electronic properties of low-spin LaCoO3. The Hubbard U is obtained by first principles and consistent with each fully-optimized atomic structure at different pressures. With structurally consistent U, the fully-optimized atomic structure agrees with experimental data better than the calculations with fixed or vanishing U. A discussion on how the Hubbard U affects the electronic and atomic structure of LaCoO3 is also given.

Literature review of outcome parameters used in studies of Geriatric Fracture Centers.

PubMed

Liem, I S L; Kammerlander, C; Suhm, N; Kates, S L; Blauth, M

2014-02-01

A variety of multidisciplinary treatment models have been described to improve outcome after osteoporotic hip fractures. There is a tendency toward better outcomes after implementation of the most sophisticated model with a shared leadership for orthopedic surgeons and geriatricians; the Geriatric Fracture Center. The purpose of this review is to evaluate the use of outcome parameters in published literature on the Geriatric Fracture Center evaluation studies. A literature search was performed using Medline and the Cochrane Library to identify Geriatric Fracture Center evaluation studies. The outcome parameters used in the included studies were evaluated. A total of 16 outcome parameters were used in 11 studies to evaluate patient outcome in 8 different Geriatric Fracture Centers. Two of these outcome parameters are patient-reported outcome measures and 14 outcome parameters were objective measures. In-hospital mortality, length of stay, time to surgery, place of residence and complication rate are the most frequently used outcome parameters. The patient-reported outcomes included activities of daily living and mobility scores. There is a need for generally agreed upon outcome measures to facilitate comparison of different care models.

Effects of developmental variability on the dynamics and self-organization of cell populations

NASA Astrophysics Data System (ADS)

Prabhakara, Kaumudi H.; Gholami, Azam; Zykov, Vladimir S.; Bodenschatz, Eberhard

2017-11-01

We report experimental and theoretical results for spatiotemporal pattern formation in cell populations, where the parameters vary in space and time due to mechanisms intrinsic to the system, namely Dictyostelium discoideum (D.d.) in the starvation phase. We find that different patterns are formed when the populations are initialized at different developmental stages, or when populations at different initial developmental stages are mixed. The experimentally observed patterns can be understood with a modified Kessler-Levine model that takes into account the initial spatial heterogeneity of the cell populations and a developmental path introduced by us, i.e. the time dependence of the various biochemical parameters. The dynamics of the parameters agree with known biochemical studies. Most importantly, the modified model reproduces not only our results, but also the observations of an independent experiment published earlier. This shows that pattern formation can be used to understand and quantify the temporal evolution of the system parameters.

Analysis of Mathematical Modelling on Potentiometric Biosensors

PubMed Central

Mehala, N.; Rajendran, L.

2014-01-01

A mathematical model of potentiometric enzyme electrodes for a nonsteady condition has been developed. The model is based on the system of two coupled nonlinear time-dependent reaction diffusion equations for Michaelis-Menten formalism that describes the concentrations of substrate and product within the enzymatic layer. Analytical expressions for the concentration of substrate and product and the corresponding flux response have been derived for all values of parameters using the new homotopy perturbation method. Furthermore, the complex inversion formula is employed in this work to solve the boundary value problem. The analytical solutions obtained allow a full description of the response curves for only two kinetic parameters (unsaturation/saturation parameter and reaction/diffusion parameter). Theoretical descriptions are given for the two limiting cases (zero and first order kinetics) and relatively simple approaches for general cases are presented. All the analytical results are compared with simulation results using Scilab/Matlab program. The numerical results agree with the appropriate theories. PMID:25969765

Analysis of mathematical modelling on potentiometric biosensors.

PubMed

Mehala, N; Rajendran, L

2014-01-01

A mathematical model of potentiometric enzyme electrodes for a nonsteady condition has been developed. The model is based on the system of two coupled nonlinear time-dependent reaction diffusion equations for Michaelis-Menten formalism that describes the concentrations of substrate and product within the enzymatic layer. Analytical expressions for the concentration of substrate and product and the corresponding flux response have been derived for all values of parameters using the new homotopy perturbation method. Furthermore, the complex inversion formula is employed in this work to solve the boundary value problem. The analytical solutions obtained allow a full description of the response curves for only two kinetic parameters (unsaturation/saturation parameter and reaction/diffusion parameter). Theoretical descriptions are given for the two limiting cases (zero and first order kinetics) and relatively simple approaches for general cases are presented. All the analytical results are compared with simulation results using Scilab/Matlab program. The numerical results agree with the appropriate theories.

Inference of missing data and chemical model parameters using experimental statistics

NASA Astrophysics Data System (ADS)

Casey, Tiernan; Najm, Habib

2017-11-01

A method for determining the joint parameter density of Arrhenius rate expressions through the inference of missing experimental data is presented. This approach proposes noisy hypothetical data sets from target experiments and accepts those which agree with the reported statistics, in the form of nominal parameter values and their associated uncertainties. The data exploration procedure is formalized using Bayesian inference, employing maximum entropy and approximate Bayesian computation methods to arrive at a joint density on data and parameters. The method is demonstrated in the context of reactions in the H2-O2 system for predictive modeling of combustion systems of interest. Work supported by the US DOE BES CSGB. Sandia National Labs is a multimission lab managed and operated by Nat. Technology and Eng'g Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell Intl, for the US DOE NCSA under contract DE-NA-0003525.

Advanced hemodynamic monitoring in intensive care medicine : A German web-based survey study.

PubMed

Saugel, B; Reese, P C; Wagner, J Y; Buerke, M; Huber, W; Kluge, S; Prondzinsky, R

2018-04-01

Advanced hemodynamic monitoring is recommended in patients with complex circulatory shock. To evaluate the current attitudes and beliefs among German intensivists, regarding advanced hemodynamic monitoring, the actual hemodynamic management in clinical practice, and the barriers to using it. Web-based survey among members of the German Society of Medical Intensive Care and Emergency Medicine. Of 284 respondents, 249 (87%) agreed that further hemodynamic assessment is needed to determine the type of circulatory shock if no clear clinical diagnosis can be made. In all, 281 (99%) agreed that echocardiography is helpful for this purpose (transpulmonary thermodilution: 225 [79%]; pulmonary artery catheterization: 126 [45%]). More than 70% of respondents agreed that blood flow variables (cardiac output, stroke volume) should be measured in patients with hemodynamic instability. The parameters most respondents agreed should be assessed in a patient with hemodynamic instability were mean arterial pressure, cardiac output, and serum lactate. Echocardiography is available in 99% of ICUs (transpulmonary thermodilution: 91%; pulmonary artery catheter: 63%). The respondents stated that, in clinical practice, invasive arterial pressure measurements and serum lactate measurements are performed in more than 90% of patients with hemodynamic instability (cardiac output monitoring in about 50%; transpulmonary thermodilution in about 40%). The respondents did not feel strong barriers to the use of advanced hemodynamic monitoring in clinical practice. This survey study shows that German intensivists deem advanced hemodynamic assessment necessary for the differential diagnosis of circulatory shock and to guide therapy with fluids, vasopressors, and inotropes in ICU patients.

An all-atom structure-based potential for proteins: bridging minimal models with all-atom empirical forcefields.

PubMed

Whitford, Paul C; Noel, Jeffrey K; Gosavi, Shachi; Schug, Alexander; Sanbonmatsu, Kevin Y; Onuchic, José N

2009-05-01

Protein dynamics take place on many time and length scales. Coarse-grained structure-based (Go) models utilize the funneled energy landscape theory of protein folding to provide an understanding of both long time and long length scale dynamics. All-atom empirical forcefields with explicit solvent can elucidate our understanding of short time dynamics with high energetic and structural resolution. Thus, structure-based models with atomic details included can be used to bridge our understanding between these two approaches. We report on the robustness of folding mechanisms in one such all-atom model. Results for the B domain of Protein A, the SH3 domain of C-Src Kinase, and Chymotrypsin Inhibitor 2 are reported. The interplay between side chain packing and backbone folding is explored. We also compare this model to a C(alpha) structure-based model and an all-atom empirical forcefield. Key findings include: (1) backbone collapse is accompanied by partial side chain packing in a cooperative transition and residual side chain packing occurs gradually with decreasing temperature, (2) folding mechanisms are robust to variations of the energetic parameters, (3) protein folding free-energy barriers can be manipulated through parametric modifications, (4) the global folding mechanisms in a C(alpha) model and the all-atom model agree, although differences can be attributed to energetic heterogeneity in the all-atom model, and (5) proline residues have significant effects on folding mechanisms, independent of isomerization effects. Because this structure-based model has atomic resolution, this work lays the foundation for future studies to probe the contributions of specific energetic factors on protein folding and function.

An All-atom Structure-Based Potential for Proteins: Bridging Minimal Models with All-atom Empirical Forcefields

PubMed Central

Whitford, Paul C.; Noel, Jeffrey K.; Gosavi, Shachi; Schug, Alexander; Sanbonmatsu, Kevin Y.; Onuchic, José N.

2012-01-01

Protein dynamics take place on many time and length scales. Coarse-grained structure-based (Gō) models utilize the funneled energy landscape theory of protein folding to provide an understanding of both long time and long length scale dynamics. All-atom empirical forcefields with explicit solvent can elucidate our understanding of short time dynamics with high energetic and structural resolution. Thus, structure-based models with atomic details included can be used to bridge our understanding between these two approaches. We report on the robustness of folding mechanisms in one such all-atom model. Results for the B domain of Protein A, the SH3 domain of C-Src Kinase and Chymotrypsin Inhibitor 2 are reported. The interplay between side chain packing and backbone folding is explored. We also compare this model to a Cα structure-based model and an all-atom empirical forcefield. Key findings include 1) backbone collapse is accompanied by partial side chain packing in a cooperative transition and residual side chain packing occurs gradually with decreasing temperature 2) folding mechanisms are robust to variations of the energetic parameters 3) protein folding free energy barriers can be manipulated through parametric modifications 4) the global folding mechanisms in a Cα model and the all-atom model agree, although differences can be attributed to energetic heterogeneity in the all-atom model 5) proline residues have significant effects on folding mechanisms, independent of isomerization effects. Since this structure-based model has atomic resolution, this work lays the foundation for future studies to probe the contributions of specific energetic factors on protein folding and function. PMID:18837035

Bulk modulus of two-dimensional liquid dusty plasmas and its application

NASA Astrophysics Data System (ADS)

Li, Wei; Lin, Wei; Feng, Yan

2017-04-01

From the recently obtained equation of state [Feng et al., J. Phys. D: Appl. Phys. 49, 235203 (2016) and Feng et al., Phys. Plasmas 23, 093705 (2016); Erratum 23, 119904 (2016)], the bulk modulus of elasticity K of 2D liquid dusty plasmas is analytically derived as the expression of the temperature and the screening parameter. Exact values of the obtained bulk modulus of elasticity K are reported and also plotted in the 2D plane of the temperature and the screening parameter. As the temperature and the screening parameter change, the variation trend of K is reported and the corresponding interpretation is suggested. It has been demonstrated that the obtained bulk modulus of elasticity K can be used to predict the longitudinal sound speed, which agrees well with previous studies.

Study of periodic motions of a satellite with a magnetic damper

NASA Technical Reports Server (NTRS)

Sadov, Y. A.; Teterin, A. D.

1979-01-01

The motion of a satellite with a magnetic damper in the plane of a circular polar orbit is studied. The asymptotics of periodic solutions are constructed for a satellite close to axisymmetric and the radius of convergence is evaluated for the power series obtained. In a broad range of values of parameters, a periodic solution is obtained by numerical integration of equations of motion of the satellite. The asymptotics of a bifurcated curve obtained (the curve on which origin of a pair of periodic solutions occurs) in the space of the parameters agrees well with the results of numerical computation with all physical values of these parameters. A breakdown is made of the space of the initial data of phase variables in the field of effect of different types of periodic motion.

Raman scattering from superhard rhenium diboride under high pressure

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

Xie, Miao; Winkler, Björn; Mao, Zhu

2014-01-06

Lattice vibrational properties of superhard rhenium diboride (ReB{sub 2}) were examined up to 8 GPa in a diamond anvil cell using Raman spectroscopy techniques. Linear pressure coefficients and mode Grüneisen parameters are obtained. Good agreement is found between the experimental and theoretical calculated Grüneisen parameters. Examination of the calculated mode Grüneisen parameters reveals that both B-B and Re-B covalent bonds play a dominant role in supporting the applied load under pressure. A comparison of vibrations parallel and perpendicular to the c-axis indicates that bonds along the c-axis tend to take greater loads. Our results agree with observations of elastic lattice anisotropymore » obtained from both in situ X-ray diffraction measurements and ultrasonic resonance spectra.« less

Theoretical investigation of the electronic structure of a substituted nickel phthalocyanine

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

Kaur, Prabhjot, E-mail: prabhphysics@gmail.com; Sachdeva, Ritika; Singh, Sukhwinder

2016-05-23

The optimized geometry and electronic structure of an organic compound nickel phthalocyanine tetrasulfonic acid tetra sodium salt have been investigated using density functional theory. We have also optimized the structure of nickel phthalocyanine tetrasulfonic acid tetra sodium salt in dimethyl sulfoxide to study effects of solvent on the electronic structure and transitions. Experimentally, the electronic transitions have been studied using UV-VIS spectroscopic technique. It is observed that the electronic transitions obtained from the theoretical studies generally agree with the experiment.

Femtosecond soliton source with fast and broad spectral tunability.

PubMed

Masip, Martin E; Rieznik, A A; König, Pablo G; Grosz, Diego F; Bragas, Andrea V; Martinez, Oscar E

2009-03-15

We present a complete set of measurements and numerical simulations of a femtosecond soliton source with fast and broad spectral tunability and nearly constant pulse width and average power. Solitons generated in a photonic crystal fiber, at the low-power coupling regime, can be tuned in a broad range of wavelengths, from 850 to 1200 nm using the input power as the control parameter. These solitons keep almost constant time duration (approximately 40 fs) and spectral widths (approximately 20 nm) over the entire measured spectra regardless of input power. Our numerical simulations agree well with measurements and predict a wide working wavelength range and robustness to input parameters.

Application of Gurson–Tvergaard–Needleman Constitutive Model to the Tensile Behavior of Reinforcing Bars with Corrosion Pits

PubMed Central

Xu, Yidong; Qian, Chunxiang

2013-01-01

Based on meso-damage mechanics and finite element analysis, the aim of this paper is to describe the feasibility of the Gurson–Tvergaard–Needleman (GTN) constitutive model in describing the tensile behavior of corroded reinforcing bars. The orthogonal test results showed that different fracture pattern and the related damage evolution process can be simulated by choosing different material parameters of GTN constitutive model. Compared with failure parameters, the two constitutive parameters are significant factors affecting the tensile strength. Both the nominal yield and ultimate tensile strength decrease markedly with the increase of constitutive parameters. Combining with the latest data and trial-and-error method, the suitable material parameters of GTN constitutive model were adopted to simulate the tensile behavior of corroded reinforcing bars in concrete under carbonation environment attack. The numerical predictions can not only agree very well with experimental measurements, but also simplify the finite element modeling process. PMID:23342140

Applicability of mode-coupling theory to polyisobutylene: a molecular dynamics simulation study.

PubMed

Khairy, Y; Alvarez, F; Arbe, A; Colmenero, J

2013-10-01

The applicability of Mode Coupling Theory (MCT) to the glass-forming polymer polyisobutylene (PIB) has been explored by using fully atomistic molecular dynamics simulations. MCT predictions for the so-called asymptotic regime have been successfully tested on the dynamic structure factor and the self-correlation function of PIB main-chain carbons calculated from the simulated cell. The factorization theorem and the time-temperature superposition principle are satisfied. A consistent fitting procedure of the simulation data to the MCT asymptotic power-laws predicted for the α-relaxation regime has delivered the dynamic exponents of the theory-in particular, the exponent parameter λ-the critical non-ergodicity parameters, and the critical temperature T(c). The obtained values of λ and T(c) agree, within the uncertainties involved in both studies, with those deduced from depolarized light scattering experiments [A. Kisliuk et al., J. Polym. Sci. Part B: Polym. Phys. 38, 2785 (2000)]. Both, λ and T(c)/T(g) values found for PIB are unusually large with respect to those commonly obtained in low molecular weight systems. Moreover, the high T(c)/T(g) value is compatible with a certain correlation of this parameter with the fragility in Angell's classification. Conversely, the value of λ is close to that reported for real polymers, simulated "realistic" polymers and simple polymer models with intramolecular barriers. In the framework of the MCT, such finding should be the signature of two different mechanisms for the glass-transition in real polymers: intermolecular packing and intramolecular barriers combined with chain connectivity.

Analysis of nucleon electromagnetic form factors from light-front holographic QCD: The spacelike region

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

Sufian, Raza Sabbir; de Teramond, Guy F.; Brodsky, Stanley J.

We present a comprehensive analysis of the space-like nucleon electromagnetic form factors and their flavor decomposition within the framework of light-front holographic QCD. We show that the inclusion of the higher Fock componentsmore » $$|{qqqq\\bar{q}}$$ has a significant effect on the spin-flip elastic Pauli form factor and almost zero effect on the spin-conserving Dirac form factor. We present light-front holographic QCD results for the proton and neutron form factors at any momentum transfer range, including asymptotic predictions, and show that our results agree with the available experimental data with high accuracy. In order to correctly describe the Pauli form factor we need an admixture of a five quark state of about 30$$\\%$$ in the proton and about 40$$\\%$$ in the neutron. We also extract the nucleon charge and magnetic radii and perform a flavor decomposition of the nucleon electromagnetic form factors. The free parameters needed to describe the experimental nucleon form factors are very few: two parameters for the probabilities of higher Fock states for the spin-flip form factor and a phenomenological parameter $r$, required to account for possible SU(6) spin-flavor symmetry breaking effects in the neutron, whereas the Pauli form factors are normalized to the experimental values of the anomalous magnetic moments. As a result, the covariant spin structure for the Dirac and Pauli nucleon form factors prescribed by AdS$$_5$$ semiclassical gravity incorporates the correct twist scaling behavior from hard scattering and also leads to vector dominance at low energy.« less

Analysis of nucleon electromagnetic form factors from light-front holographic QCD: The spacelike region

DOE PAGES

Sufian, Raza Sabbir; de Teramond, Guy F.; Brodsky, Stanley J.; ...

2017-01-10

We present a comprehensive analysis of the space-like nucleon electromagnetic form factors and their flavor decomposition within the framework of light-front holographic QCD. We show that the inclusion of the higher Fock componentsmore » $$|{qqqq\\bar{q}}$$ has a significant effect on the spin-flip elastic Pauli form factor and almost zero effect on the spin-conserving Dirac form factor. We present light-front holographic QCD results for the proton and neutron form factors at any momentum transfer range, including asymptotic predictions, and show that our results agree with the available experimental data with high accuracy. In order to correctly describe the Pauli form factor we need an admixture of a five quark state of about 30$$\\%$$ in the proton and about 40$$\\%$$ in the neutron. We also extract the nucleon charge and magnetic radii and perform a flavor decomposition of the nucleon electromagnetic form factors. The free parameters needed to describe the experimental nucleon form factors are very few: two parameters for the probabilities of higher Fock states for the spin-flip form factor and a phenomenological parameter $r$, required to account for possible SU(6) spin-flavor symmetry breaking effects in the neutron, whereas the Pauli form factors are normalized to the experimental values of the anomalous magnetic moments. As a result, the covariant spin structure for the Dirac and Pauli nucleon form factors prescribed by AdS$$_5$$ semiclassical gravity incorporates the correct twist scaling behavior from hard scattering and also leads to vector dominance at low energy.« less

Quantifying the influences of spectral resolution on uncertainty in leaf trait estimates through a Bayesian approach to RTM inversion

DOE PAGES

Shiklomanov, Alexey N.; Dietze, Michael C.; Viskari, Toni; ...

2016-06-09

The remote monitoring of plant canopies is critically needed for understanding of terrestrial ecosystem mechanics and biodiversity as well as capturing the short- to long-term responses of vegetation to disturbance and climate change. A variety of orbital, sub-orbital, and field instruments have been used to retrieve optical spectral signals and to study different vegetation properties such as plant biochemistry, nutrient cycling, physiology, water status, and stress. Radiative transfer models (RTMs) provide a mechanistic link between vegetation properties and observed spectral features, and RTM spectral inversion is a useful framework for estimating these properties from spectral data. However, existing approaches tomore » RTM spectral inversion are typically limited by the inability to characterize uncertainty in parameter estimates. Here, we introduce a Bayesian algorithm for the spectral inversion of the PROSPECT 5 leaf RTM that is distinct from past approaches in two important ways: First, the algorithm only uses reflectance and does not require transmittance observations, which have been plagued by a variety of measurement and equipment challenges. Second, the output is not a point estimate for each parameter but rather the joint probability distribution that includes estimates of parameter uncertainties and covariance structure. We validated our inversion approach using a database of leaf spectra together with measurements of equivalent water thickness (EWT) and leaf dry mass per unit area (LMA). The parameters estimated by our inversion were able to accurately reproduce the observed reflectance (RMSE VIS = 0.0063, RMSE NIR-SWIR = 0.0098) and transmittance (RMSE VIS = 0.0404, RMSE NIR-SWIR = 0.0551) for both broadleaved and conifer species. Inversion estimates of EWT and LMA for broadleaved species agreed well with direct measurements (CV EWT = 18.8%, CV LMA = 24.5%), while estimates for conifer species were less accurate (CV EWT = 53.2%, CV LMA = 63.3%). To examine the influence of spectral resolution on parameter uncertainty, we simulated leaf reflectance as observed by ten common remote sensing platforms with varying spectral configurations and performed a Bayesian inversion on the resulting spectra. We found that full-range hyperspectral platforms were able to retrieve all parameters accurately and precisely, while the parameter estimates of multispectral platforms were much less precise and prone to bias at high and low values. We also observed that variations in the width and location of spectral bands influenced the shape of the covariance structure of parameter estimates. Lastly, our Bayesian spectral inversion provides a powerful and versatile framework for future RTM development and single- and multi-instrumental remote sensing of vegetation.« less

Quantifying the influences of spectral resolution on uncertainty in leaf trait estimates through a Bayesian approach to RTM inversion

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

Shiklomanov, Alexey N.; Dietze, Michael C.; Viskari, Toni

The remote monitoring of plant canopies is critically needed for understanding of terrestrial ecosystem mechanics and biodiversity as well as capturing the short- to long-term responses of vegetation to disturbance and climate change. A variety of orbital, sub-orbital, and field instruments have been used to retrieve optical spectral signals and to study different vegetation properties such as plant biochemistry, nutrient cycling, physiology, water status, and stress. Radiative transfer models (RTMs) provide a mechanistic link between vegetation properties and observed spectral features, and RTM spectral inversion is a useful framework for estimating these properties from spectral data. However, existing approaches tomore » RTM spectral inversion are typically limited by the inability to characterize uncertainty in parameter estimates. Here, we introduce a Bayesian algorithm for the spectral inversion of the PROSPECT 5 leaf RTM that is distinct from past approaches in two important ways: First, the algorithm only uses reflectance and does not require transmittance observations, which have been plagued by a variety of measurement and equipment challenges. Second, the output is not a point estimate for each parameter but rather the joint probability distribution that includes estimates of parameter uncertainties and covariance structure. We validated our inversion approach using a database of leaf spectra together with measurements of equivalent water thickness (EWT) and leaf dry mass per unit area (LMA). The parameters estimated by our inversion were able to accurately reproduce the observed reflectance (RMSE VIS = 0.0063, RMSE NIR-SWIR = 0.0098) and transmittance (RMSE VIS = 0.0404, RMSE NIR-SWIR = 0.0551) for both broadleaved and conifer species. Inversion estimates of EWT and LMA for broadleaved species agreed well with direct measurements (CV EWT = 18.8%, CV LMA = 24.5%), while estimates for conifer species were less accurate (CV EWT = 53.2%, CV LMA = 63.3%). To examine the influence of spectral resolution on parameter uncertainty, we simulated leaf reflectance as observed by ten common remote sensing platforms with varying spectral configurations and performed a Bayesian inversion on the resulting spectra. We found that full-range hyperspectral platforms were able to retrieve all parameters accurately and precisely, while the parameter estimates of multispectral platforms were much less precise and prone to bias at high and low values. We also observed that variations in the width and location of spectral bands influenced the shape of the covariance structure of parameter estimates. Lastly, our Bayesian spectral inversion provides a powerful and versatile framework for future RTM development and single- and multi-instrumental remote sensing of vegetation.« less

Flavor structure in F-theory compactifications

NASA Astrophysics Data System (ADS)

Hayashi, Hirotaka; Kawano, Teruhiko; Tsuchiya, Yoichi; Watari, Taizan

2010-08-01

F-theory is one of frameworks in string theory where supersymmetric grand unification is accommodated, and all the Yukawa couplings and Majorana masses of righthanded neutrinos are generated. Yukawa couplings of charged fermions are generated at codimension-3 singularities, and a contribution from a given singularity point is known to be approximately rank 1. Thus, the approximate rank of Yukawa matrices in low-energy effective theory of generic F-theory compactifications are minimum of either the number of generations N gen = 3 or the number of singularity points of certain types. If there is a geometry with only one E 6 type point and one D 6 type point over the entire 7-brane for SU(5) gauge fields, F-theory compactified on such a geometry would reproduce approximately rank-1 Yukawa matrices in the real world. We found, however, that there is no such geometry. Thus, it is a problem how to generate hierarchical Yukawa eigenvalues in F-theory compactifications. A solution in the literature so far is to take an appropriate factorization limit. In this article, we propose an alternative solution to the hierarchical structure problem (which requires to tune some parameters) by studying how zero mode wavefunctions depend on complex structure moduli. In this solution, the N gen × N gen CKM matrix is predicted to have only N gen entries of order unity without an extra tuning of parameters, and the lepton flavor anarchy is predicted for the lepton mixing matrix. The hierarchy among the Yukawa eigenvalues of the down-type and charged lepton sector is predicted to be smaller than that of the up-type sector, and the Majorana masses of left-handed neutrinos generated through the see-saw mechanism have small hierarchy. All of these predictions agree with what we observe in the real world. We also obtained a precise description of zero mode wavefunctions near the E 6 type singularity points, where the up-type Yukawa couplings are generated.

Superfluidity, Bose-Einstein condensation, and structure in one-dimensional Luttinger liquids

NASA Astrophysics Data System (ADS)

Vranješ Markić, L.; Vrcan, H.; Zuhrianda, Z.; Glyde, H. R.

2018-01-01

We report diffusion Monte Carlo (DMC) and path integral Monte Carlo (PIMC) calculations of the properties of a one-dimensional (1D) Bose quantum fluid. The equation of state, the superfluid fraction ρS/ρ0 , the one-body density matrix n (x ) , the pair distribution function g (x ) , and the static structure factor S (q ) are evaluated. The aim is to test Luttinger liquid (LL) predictions for 1D fluids over a wide range of fluid density and LL parameter K . The 1D Bose fluid examined is a single chain of 4He atoms confined to a line in the center of a narrow nanopore. The atoms cannot exchange positions in the nanopore, the criterion for 1D. The fluid density is varied from the spinodal density where the 1D liquid is unstable to droplet formation to the density of bulk liquid 4He. In this range, K varies from K >2 at low density, where a robust superfluid is predicted, to K <0.5 , where fragile 1D superflow and solidlike peaks in S (q ) are predicted. For uniform pore walls, the ρS/ρ0 scales as predicted by LL theory. The n (x ) and g (x ) show long range oscillations and decay with x as predicted by LL theory. The amplitude of the oscillations is large at high density (small K ) and small at low density (large K ). The K values obtained from different properties agree well verifying the internal structure of LL theory. In the presence of disorder, the ρS/ρ0 does not scale as predicted by LL theory. A single vJ parameter in the LL theory that recovers LL scaling was not found. The one body density matrix (OBDM) in disorder is well predicted by LL theory. The "dynamical" superfluid fraction, ρSD/ρ0 , is determined. The physics of the deviation from LL theory in disorder and the "dynamical" ρSD/ρ0 are discussed.

Evaluating Conceptual Site Models with Multicomponent Reactive Transport Modeling

NASA Astrophysics Data System (ADS)

Dai, Z.; Heffner, D.; Price, V.; Temples, T. J.; Nicholson, T. J.

2005-05-01

Modeling ground-water flow and multicomponent reactive chemical transport is a useful approach for testing conceptual site models and assessing the design of monitoring networks. A graded approach with three conceptual site models is presented here with a field case of tetrachloroethene (PCE) transport and biodegradation near Charleston, SC. The first model assumed a one-layer homogeneous aquifer structure with semi-infinite boundary conditions, in which an analytical solution of the reactive solute transport can be obtained with BIOCHLOR (Aziz et al., 1999). Due to the over-simplification of the aquifer structure, this simulation cannot reproduce the monitoring data. In the second approach we used GMS to develop the conceptual site model, a layer-cake multi-aquifer system, and applied a numerical module (MODFLOW and RT3D within GMS) to solve the flow and reactive transport problem. The results were better than the first approach but still did not fit the plume well because the geological structures were still inadequately defined. In the third approach we developed a complex conceptual site model by interpreting log and seismic survey data with Petra and PetraSeis. We detected a major channel and a younger channel, through the PCE source area. These channels control the local ground-water flow direction and provide a preferential chemical transport pathway. Results using the third conceptual site model agree well with the monitoring concentration data. This study confirms that the bias and uncertainty from inadequate conceptual models are much larger than those introduced from an inadequate choice of model parameter values (Neuman and Wierenga, 2003; Meyer et al., 2004). Numerical modeling in this case provides key insight into the hydrogeology and geochemistry of the field site for predicting contaminant transport in the future. Finally, critical monitoring points and performance indicator parameters are selected for future monitoring to confirm system performance.

Direct collapse to supermassive black hole seeds: comparing the AMR and SPH approaches.

PubMed

Luo, Yang; Nagamine, Kentaro; Shlosman, Isaac

2016-07-01

We provide detailed comparison between the adaptive mesh refinement (AMR) code enzo-2.4 and the smoothed particle hydrodynamics (SPH)/ N -body code gadget-3 in the context of isolated or cosmological direct baryonic collapse within dark matter (DM) haloes to form supermassive black holes. Gas flow is examined by following evolution of basic parameters of accretion flows. Both codes show an overall agreement in the general features of the collapse; however, many subtle differences exist. For isolated models, the codes increase their spatial and mass resolutions at different pace, which leads to substantially earlier collapse in SPH than in AMR cases due to higher gravitational resolution in gadget-3. In cosmological runs, the AMR develops a slightly higher baryonic resolution than SPH during halo growth via cold accretion permeated by mergers. Still, both codes agree in the build-up of DM and baryonic structures. However, with the onset of collapse, this difference in mass and spatial resolution is amplified, so evolution of SPH models begins to lag behind. Such a delay can have effect on formation/destruction rate of H 2 due to UV background, and on basic properties of host haloes. Finally, isolated non-cosmological models in spinning haloes, with spin parameter λ ∼ 0.01-0.07, show delayed collapse for greater λ, but pace of this increase is faster for AMR. Within our simulation set-up, gadget-3 requires significantly larger computational resources than enzo-2.4 during collapse, and needs similar resources, during the pre-collapse, cosmological structure formation phase. Yet it benefits from substantially higher gravitational force and hydrodynamic resolutions, except at the end of collapse.

Direct collapse to supermassive black hole seeds: comparing the AMR and SPH approaches

NASA Astrophysics Data System (ADS)

Luo, Yang; Nagamine, Kentaro; Shlosman, Isaac

2016-07-01

We provide detailed comparison between the adaptive mesh refinement (AMR) code ENZO-2.4 and the smoothed particle hydrodynamics (SPH)/N-body code GADGET-3 in the context of isolated or cosmological direct baryonic collapse within dark matter (DM) haloes to form supermassive black holes. Gas flow is examined by following evolution of basic parameters of accretion flows. Both codes show an overall agreement in the general features of the collapse; however, many subtle differences exist. For isolated models, the codes increase their spatial and mass resolutions at different pace, which leads to substantially earlier collapse in SPH than in AMR cases due to higher gravitational resolution in GADGET-3. In cosmological runs, the AMR develops a slightly higher baryonic resolution than SPH during halo growth via cold accretion permeated by mergers. Still, both codes agree in the build-up of DM and baryonic structures. However, with the onset of collapse, this difference in mass and spatial resolution is amplified, so evolution of SPH models begins to lag behind. Such a delay can have effect on formation/destruction rate of H2 due to UV background, and on basic properties of host haloes. Finally, isolated non-cosmological models in spinning haloes, with spin parameter λ ˜ 0.01-0.07, show delayed collapse for greater λ, but pace of this increase is faster for AMR. Within our simulation set-up, GADGET-3 requires significantly larger computational resources than ENZO-2.4 during collapse, and needs similar resources, during the pre-collapse, cosmological structure formation phase. Yet it benefits from substantially higher gravitational force and hydrodynamic resolutions, except at the end of collapse.

Formation and evolution of quasi-interchange convection cell on the HL-2A tokamak

NASA Astrophysics Data System (ADS)

Shi, P. W.; Chen, W.; Shi, Z. B.; Duan, X. R.; Zhong, W. L.; Jiang, M.; Yang, Z. C.; Yu, L. M.; Wen, J.; Liang, A. S.; Yu, D. L.; Liu, Y.; Yang, Q. W.

2018-06-01

Formation and evolution of quasi-interchange convection cell have been observed for the first time by an electron cyclotron emission imaging (ECEI) system on the HL-2A tokamak. The instability with mode numbers of m/n = -1/-1 and a frequency of 2-4 kHz propagates in the electron diamagnetic drift direction. The mode downgrades the inner stored energy WE and enhances the divertor Hα signal, which indicates a degradation of plasma confinement. The ECEI reveals that the colder core temperature fluctuation distorts to a crescent shape, while a bubble originates from hot fluctuation gradually and draws into the concave side of the crescent. A finger-like structure can be observed during the convection process, and it presents a typical feature of the quasi-interchange model. The radial structure of the interchange mode obtained from electron cyclotron emission is quite narrow at the high field side but relatively wider at the low field side. Further analysis suggests that the discharge parameters are favorable for the excitation of interchange mode, and the stability criterion is violated in the core region. Moreover, the experimental frequency agrees with that given by the linear dispersion relation of interchange instability. The large grow rate suggests that the mode grows on a very short time scale.

Towards precision constraints on gravity with the Effective Field Theory of Large-Scale Structure

NASA Astrophysics Data System (ADS)

Bose, Benjamin; Koyama, Kazuya; Lewandowski, Matthew; Vernizzi, Filippo; Winther, Hans A.

2018-04-01

We compare analytical computations with numerical simulations for dark-matter clustering, in general relativity and in the normal branch of DGP gravity (nDGP). Our analytical frameword is the Effective Field Theory of Large-Scale Structure (EFTofLSS), which we use to compute the one-loop dark-matter power spectrum, including the resummation of infrared bulk displacement effects. We compare this to a set of 20 COLA simulations at redshifts z = 0, z = 0.5, and z = 1, and fit the free parameter of the EFTofLSS, called the speed of sound, in both ΛCDM and nDGP at each redshift. At one-loop at z = 0, the reach of the EFTofLSS is kreach ≈ 0.14 Mpc‑1 for both ΛCDM and nDGP. Along the way, we compare two different infrared resummation schemes and two different treatments of the time dependence of the perturbative expansion, concluding that they agree to approximately 1% over the scales of interest. Finally, we use the ratio of the COLA power spectra to make a precision measurement of the difference between the speeds of sound in ΛCDM and nDGP, and verify that this is proportional to the modification of the linear coupling constant of the Poisson equation.

Structure measurements in a synthetic turbulent boundary layer

NASA Astrophysics Data System (ADS)

Arakeri, Jaywant H.

Extensive hot-wire measurements were made to determine the structure of the large eddy in a synthetic turbulent boundary layer on a flat-plate model. The experiments were carried out in a wind tunnel at a nominal free-stream velocity of 12 m/s. The synthetic turbulent boundary layer had a hexagonal pattern of eddies and a ratio of streamwise scale to spanwise scale of 3.2:1. The measured celerity of the large eddy was 84.2 percent of the free-stream velocity. There was some loss of coherence, but very little distortion, as the eddies moved downstream. Several mean properties of the synthetic boundary layer were found to agree quite well with the mean properties of a natural turbulent boundary layer at the same Reynolds number. The large eddy is composed of a pair of primary counter-rotating vortices about five delta long in the steamwise direction and about one delta apart in the spanwise direction, where delta is the mean boundary-layer thickness. Definite signatures are obtained in terms of the mean skin-friction coefficient and the mean wake parameter averaged at constant phase. Velocities induced by the vortices are partly responsible for entrainment of irrotational fluid, for transport of momentum, for generation of Reynolds stresses, and for maintenance of streamwise and normal velocity in the outer flow.

A Spin-Canted Antiferromagnetic Ground State in CeRu2Al10

NASA Astrophysics Data System (ADS)

Dean, Philip; Muro, Yuji; Takabatake, Toshiro; Hatton, Peter D.

2018-01-01

Resonant polarised soft x-ray scattering at the cerium M-edge has been used to refine the magnetic structure of CeRu2Al10. A strong resonant feature at the cerium MIV-edge was observed at the disallowed (0,1,0) Bragg position, consistent with previous neutron diffraction refinement of the moment pointing along the c-axis. The magnetic peak was found to have a temperature dependence expected for the paramagnetic-antiferromagnetic transition, disappearing above around 30 K. The polarisation dependence of the scattered x-rays conclusively shows that the low-temperature antiferromagnetic structure is non-collinear in nature. Fitting the polarisation dependence of the obtained Stokes parameters was undertaken with models for canting along either the a-axis or the b-axis. The experimental data agrees better with the model involving canting towards the a-axis. However, this is inconsistent with the Cmcm space group, suggestive of a symmetry lowering to either Pmnm or Cm2m. The resulting model is then achieved with a 9.6° ± 1.1 canting of the moments towards the a-axis. No resonance features were observed at the ruthenium L-edges. This suggests that the ruthenium atoms play no part in the antiferromagnetic ordering.

Comparing Planck and WMAP: Maps, Spectra, and Parameters

NASA Astrophysics Data System (ADS)

Larson, D.; Weiland, J. L.; Hinshaw, G.; Bennett, C. L.

2015-03-01

We examine the consistency of the 9 yr WMAP data and the first-release Planck data. We specifically compare sky maps, power spectra, and the inferred Λ cold dark matter (ΛCDM) cosmological parameters. Residual dipoles are seen in the WMAP and Planck sky map differences, but their amplitudes are consistent within the quoted uncertainties, and they are not large enough to explain the widely noted differences in angular power spectra at higher l. We remove the residual dipoles and use templates to remove residual Galactic foregrounds; after doing so, the residual difference maps exhibit a quadrupole and other large-scale systematic structure. We identify this structure as possibly originating from Planck’s beam sidelobe pick-up, but note that it appears to have insignificant cosmological impact. We develop an extension of the internal linear combination technique to find the minimum-variance difference between the WMAP and Planck sky maps; again we find features that plausibly originate in the Planck data. Lacking access to the Planck time-ordered data we cannot further assess these features. We examine ΛCDM model fits to the angular power spectra and conclude that the ˜2.5% difference in the spectra at multipoles greater than l˜ 100 is significant at the 3-5σ level, depending on how beam uncertainties are handled in the data. We revisit the analysis of WMAP’s beam data to address the power spectrum differences and conclude that previously derived uncertainties are robust and cannot explain the power spectrum differences. In fact, any remaining WMAP errors are most likely to exacerbate the difference. Finally, we examine the consistency of the ΛCDM parameters inferred from each data set taking into account the fact that both experiments observe the same sky, but cover different multipole ranges, apply different sky masks, and have different noise. We find that, while individual parameter values agree within the uncertainties, the six parameters taken together are discrepant at the ˜6σ level, with {χ }2}=56 for 6 degrees of freedom (probability to exceed, PTE = 3× {{10}-10}). The nature of this discrepancy is explored: of the six parameters, {{χ }2} is best improved by marginalizing over {{{Ω}c}{{h}2}, giving {χ }2}=5.2 for 5 degrees of freedom. As an exercise, we find that perturbing the WMAP window function by its dominant beam error profile has little effect on {{{Ω}c}{{h}2}, while perturbing the Planck window function by its corresponding error profile has a much greater effect on {{Ω}c}{{h}2}.

Objective structured practical examination (OSPE) in Forensic Medicine: students' point of view.

PubMed

Menezes, Ritesh G; Nayak, Vinod C; Binu, V S; Kanchan, Tanuj; Rao, P P Jagadish; Baral, Prakash; Lobo, Stany W

2011-11-01

The purpose of this study was to assess the attitudes of undergraduate medical students towards the objective structured practical examination (OSPE) in Forensic Medicine, in a medical college in Nepal. Participants included 59 undergraduate medical students of the 7th semester. Findings indicated that the OSPE was an acceptable tool considering the conduct of practical examination in Forensic Medicine at the undergraduate level. The overall mean attitude score was towards the favourable side. Students strongly agreed that the OSPE tested a wide range of skills. They also strongly agreed that it was a good form of examination as well as a learning experience. The introduction of the OSPE replacing the conventional method of practical examination in Forensic Medicine is a step in the right direction taken to objectively assess undergraduate medical students. Copyright © 2011 Elsevier Ltd and Faculty of Forensic and Legal Medicine. All rights reserved.

Academic Librarians' Perceptions of Teamwork and Organizational Structure in a Time of Rapid Technological Change

ERIC Educational Resources Information Center

Strecker, Beth L.

2010-01-01

The purpose of this study was to explore the perceptions of academic librarians on two topics: the delivery of services to students and faculty in a time of rapid technological changes and an organizational structure appropriate for delivering services to students in a time of rapid technological changes. Several researchers agree that to…

Electrochemical carbon dioxide concentrator: Math model

NASA Technical Reports Server (NTRS)

Marshall, R. D.; Schubert, F. H.; Carlson, J. N.

1973-01-01

A steady state computer simulation model of an Electrochemical Depolarized Carbon Dioxide Concentrator (EDC) has been developed. The mathematical model combines EDC heat and mass balance equations with empirical correlations derived from experimental data to describe EDC performance as a function of the operating parameters involved. The model is capable of accurately predicting performance over EDC operating ranges. Model simulation results agree with the experimental data obtained over the prediction range.

The Utility of Selection for Military and Civilian Jobs

DTIC Science & Technology

1989-07-01

parsimonious use of information; the relative ease in making threshold (break-even) judgments compared to estimating actual SDy values higher than a... threshold value, even though judges are unlikely to agree on the exact point estimate for the SDy parameter; and greater understanding of how even small...ability, spatial ability, introversion , anxiety) considered to vary or differ across individuals. A construct (sometimes called a latent variable) is not

Original electric-vertex formulation of the symmetric eight-vertex model on the square lattice is fully nonuniversal

NASA Astrophysics Data System (ADS)

Krčmár, Roman; Šamaj, Ladislav

2018-01-01

The partition function of the symmetric (zero electric field) eight-vertex model on a square lattice can be formulated either in the original "electric" vertex format or in an equivalent "magnetic" Ising-spin format. In this paper, both electric and magnetic versions of the model are studied numerically by using the corner transfer matrix renormalization-group method which provides reliable data. The emphasis is put on the calculation of four specific critical exponents, related by two scaling relations, and of the central charge. The numerical method is first tested in the magnetic format, the obtained dependencies of critical exponents on the model's parameters agree with Baxter's exact solution, and weak universality is confirmed within the accuracy of the method due to the finite size of the system. In particular, the critical exponents η and δ are constant as required by weak universality. On the other hand, in the electric format, analytic formulas based on the scaling relations are derived for the critical exponents ηe and δe which agree with our numerical data. These exponents depend on the model's parameters which is evidence for the full nonuniversality of the symmetric eight-vertex model in the original electric formulation.

Phosphorus component in AnnAGNPS

USGS Publications Warehouse

Yuan, Y.; Bingner, R.L.; Theurer, F.D.; Rebich, R.A.; Moore, P.A.

2005-01-01

The USDA Annualized Agricultural Non-Point Source Pollution model (AnnAGNPS) has been developed to aid in evaluation of watershed response to agricultural management practices. Previous studies have demonstrated the capability of the model to simulate runoff and sediment, but not phosphorus (P). The main purpose of this article is to evaluate the performance of AnnAGNPS on P simulation using comparisons with measurements from the Deep Hollow watershed of the Mississippi Delta Management Systems Evaluation Area (MDMSEA) project. A sensitivity analysis was performed to identify input parameters whose impact is the greatest on P yields. Sensitivity analysis results indicate that the most sensitive variables of those selected are initial soil P contents, P application rate, and plant P uptake. AnnAGNPS simulations of dissolved P yield do not agree well with observed dissolved P yield (Nash-Sutcliffe coefficient of efficiency of 0.34, R2 of 0.51, and slope of 0.24); however, AnnAGNPS simulations of total P yield agree well with observed total P yield (Nash-Sutcliffe coefficient of efficiency of 0.85, R2 of 0.88, and slope of 0.83). The difference in dissolved P yield may be attributed to limitations in model simulation of P processes. Uncertainties in input parameter selections also affect the model's performance.

Testing the robustness of optimal access vessel fleet selection for operation and maintenance of offshore wind farms

DOE PAGES

Sperstad, Iver Bakken; Stålhane, Magnus; Dinwoodie, Iain; ...

2017-09-23

Optimising the operation and maintenance (O&M) and logistics strategy of offshore wind farms implies the decision problem of selecting the vessel fleet for O&M. Different strategic decision support tools can be applied to this problem, but much uncertainty remains regarding both input data and modelling assumptions. Our paper aims to investigate and ultimately reduce this uncertainty by comparing four simulation tools, one mathematical optimisation tool and one analytic spreadsheet-based tool applied to select the O&M access vessel fleet that minimizes the total O&M cost of a reference wind farm. The comparison shows that the tools generally agree on the optimalmore » vessel fleet, but only partially agree on the relative ranking of the different vessel fleets in terms of total O&M cost. The robustness of the vessel fleet selection to various input data assumptions was tested, and the ranking was found to be particularly sensitive to the vessels' limiting significant wave height for turbine access. Also the parameter with the greatest discrepancy between the tools, implies that accurate quantification and modelling of this parameter is crucial. The ranking is moderately sensitive to turbine failure rates and vessel day rates but less sensitive to electricity price and vessel transit speed.« less

Testing the robustness of optimal access vessel fleet selection for operation and maintenance of offshore wind farms

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

Sperstad, Iver Bakken; Stålhane, Magnus; Dinwoodie, Iain

Optimising the operation and maintenance (O&M) and logistics strategy of offshore wind farms implies the decision problem of selecting the vessel fleet for O&M. Different strategic decision support tools can be applied to this problem, but much uncertainty remains regarding both input data and modelling assumptions. Our paper aims to investigate and ultimately reduce this uncertainty by comparing four simulation tools, one mathematical optimisation tool and one analytic spreadsheet-based tool applied to select the O&M access vessel fleet that minimizes the total O&M cost of a reference wind farm. The comparison shows that the tools generally agree on the optimalmore » vessel fleet, but only partially agree on the relative ranking of the different vessel fleets in terms of total O&M cost. The robustness of the vessel fleet selection to various input data assumptions was tested, and the ranking was found to be particularly sensitive to the vessels' limiting significant wave height for turbine access. Also the parameter with the greatest discrepancy between the tools, implies that accurate quantification and modelling of this parameter is crucial. The ranking is moderately sensitive to turbine failure rates and vessel day rates but less sensitive to electricity price and vessel transit speed.« less

Modeling of Turbulent Natural Convection in Enclosed Tall Cavities

NASA Astrophysics Data System (ADS)

Goloviznin, V. M.; Korotkin, I. A.; Finogenov, S. A.

2017-12-01

It was shown in our previous work (J. Appl. Mech. Tech. Phys 57 (7), 1159-1171 (2016)) that the eddy-resolving parameter-free CABARET scheme as applied to two-and three-dimensional de Vahl Davis benchmark tests (thermal convection in a square cavity) yields numerical results on coarse (20 × 20 and 20 × 20 × 20) grids that agree surprisingly well with experimental data and highly accurate computations for Rayleigh numbers of up to 1014. In the present paper, the sensitivity of this phenomenon to the cavity shape (varying from cubical to highly elongated) is analyzed. Box-shaped computational domains with aspect ratios of 1: 4, 1: 10, and 1: 28.6 are considered. The results produced by the CABARET scheme are compared with experimental data (aspect ratio of 1: 28.6), DNS results (aspect ratio of 1: 4), and an empirical formula (aspect ratio of 1: 10). In all the cases, the CABARET-based integral parameters of the cavity flow agree well with the other authors' results. Notably coarse grids with mesh refinement toward the walls are used in the CABARET calculations. It is shown that acceptable numerical accuracy on extremely coarse grids is achieved for an aspect ratio of up to 1: 10. For higher aspect ratios, the number of grid cells required for achieving prescribed accuracy grows significantly.

Empirical molecular-dynamics study of diffusion in liquid semiconductors

NASA Astrophysics Data System (ADS)

Yu, W.; Wang, Z. Q.; Stroud, D.

1996-11-01

We report the results of an extensive molecular-dynamics study of diffusion in liquid Si and Ge (l-Si and l-Ge) and of impurities in l-Ge, using empirical Stillinger-Weber (SW) potentials with several choices of parameters. We use a numerical algorithm in which the three-body part of the SW potential is decomposed into products of two-body potentials, thereby permitting the study of large systems. One choice of SW parameters agrees very well with the observed l-Ge structure factors. The diffusion coefficients D(T) at melting are found to be approximately 6.4×10-5 cm2/s for l-Si, in good agreement with previous calculations, and about 4.2×10-5 and 4.6×10-5 cm2/s for two models of l-Ge. In all cases, D(T) can be fitted to an activated temperature dependence, with activation energies Ed of about 0.42 eV for l-Si, and 0.32 or 0.26 eV for two models of l-Ge, as calculated from either the Einstein relation or from a Green-Kubo-type integration of the velocity autocorrelation function. D(T) for Si impurities in l-Ge is found to be very similar to the self-diffusion coefficient of l-Ge. We briefly discuss possible reasons why the SW potentials give D(T)'s substantially lower than ab initio predictions.

An algorithm for the kinetics of tire pyrolysis under different heating rates.

PubMed

Quek, Augustine; Balasubramanian, Rajashekhar

2009-07-15

Tires exhibit different kinetic behaviors when pyrolyzed under different heating rates. A new algorithm has been developed to investigate pyrolysis behavior of scrap tires. The algorithm includes heat and mass transfer equations to account for the different extents of thermal lag as the tire is heated at different heating rates. The algorithm uses an iterative approach to fit model equations to experimental data to obtain quantitative values of kinetic parameters. These parameters describe the pyrolysis process well, with good agreement (r(2)>0.96) between the model and experimental data when the model is applied to three different brands of automobile tires heated under five different heating rates in a pure nitrogen atmosphere. The model agrees with other researchers' results that frequencies factors increased and time constants decreased with increasing heating rates. The model also shows the change in the behavior of individual tire components when the heating rates are increased above 30 K min(-1). This result indicates that heating rates, rather than temperature, can significantly affect pyrolysis reactions. This algorithm is simple in structure and yet accurate in describing tire pyrolysis under a wide range of heating rates (10-50 K min(-1)). It improves our understanding of the tire pyrolysis process by showing the relationship between the heating rate and the many components in a tire that depolymerize as parallel reactions.

Aerosol optical properties in the southeastern United States in summer - Part 1: Hygroscopic growth

NASA Astrophysics Data System (ADS)

Brock, Charles A.; Wagner, Nicholas L.; Anderson, Bruce E.; Attwood, Alexis R.; Beyersdorf, Andreas; Campuzano-Jost, Pedro; Carlton, Annmarie G.; Day, Douglas A.; Diskin, Glenn S.; Gordon, Timothy D.; Jimenez, Jose L.; Lack, Daniel A.; Liao, Jin; Markovic, Milos Z.; Middlebrook, Ann M.; Ng, Nga L.; Perring, Anne E.; Richardson, Matthews S.; Schwarz, Joshua P.; Washenfelder, Rebecca A.; Welti, Andre; Xu, Lu; Ziemba, Luke D.; Murphy, Daniel M.

2016-04-01

Aircraft observations of meteorological, trace gas, and aerosol properties were made during May-September 2013 in the southeastern United States (US) under fair-weather, afternoon conditions with well-defined planetary boundary layer structure. Optical extinction at 532 nm was directly measured at relative humidities (RHs) of ˜ 15, ˜ 70, and ˜ 90 % and compared with extinction calculated from measurements of aerosol composition and size distribution using the κ-Köhler approximation for hygroscopic growth. The calculated enhancement in hydrated aerosol extinction with relative humidity, f(RH), calculated by this method agreed well with the observed f(RH) at ˜ 90 % RH. The dominance of organic aerosol, which comprised 65 ± 10 % of particulate matter with aerodynamic diameter < 1 µm in the planetary boundary layer, resulted in relatively low f(RH) values of 1.43 ± 0.67 at 70 % RH and 2.28 ± 1.05 at 90 % RH. The subsaturated κ-Köhler hygroscopicity parameter κ for the organic fraction of the aerosol must have been < 0.10 to be consistent with 75 % of the observations within uncertainties, with a best estimate of κ = 0.05. This subsaturated κ value for the organic aerosol in the southeastern US is broadly consistent with field studies in rural environments. A new, physically based, single-parameter representation was developed that better described f(RH) than did the widely used gamma power-law approximation.

Peptide crystal simulations reveal hidden dynamics

PubMed Central

Janowski, Pawel A.; Cerutti, David S.; Holton, James; Case, David A.

2013-01-01

Molecular dynamics simulations of biomolecular crystals at atomic resolution have the potential to recover information on dynamics and heterogeneity hidden in the X-ray diffraction data. We present here 9.6 microseconds of dynamics in a small helical peptide crystal with 36 independent copies of the unit cell. The average simulation structure agrees with experiment to within 0.28 Å backbone and 0.42 Å all-atom rmsd; a model refined against the average simulation density agrees with the experimental structure to within 0.20 Å backbone and 0.33 Å all-atom rmsd. The R-factor between the experimental structure factors and those derived from this unrestrained simulation is 23% to 1.0 Å resolution. The B-factors for most heavy atoms agree well with experiment (Pearson correlation of 0.90), but B-factors obtained by refinement against the average simulation density underestimate the coordinate fluctuations in the underlying simulation where the simulation samples alternate conformations. A dynamic flow of water molecules through channels within the crystal lattice is observed, yet the average water density is in remarkable agreement with experiment. A minor population of unit cells is characterized by reduced water content, 310 helical propensity and a gauche(−) side-chain rotamer for one of the valine residues. Careful examination of the experimental data suggests that transitions of the helices are a simulation artifact, although there is indeed evidence for alternate valine conformers and variable water content. This study highlights the potential for crystal simulations to detect dynamics and heterogeneity in experimental diffraction data, as well as to validate computational chemistry methods. PMID:23631449

Comparison of international guideline programs to evaluate and update the Dutch program for clinical guideline development in physical therapy

PubMed Central

Van der Wees, Philip J; Hendriks, Erik JM; Custers, Jan WH; Burgers, Jako S; Dekker, Joost; de Bie, Rob A

2007-01-01

Background Clinical guidelines are considered important instruments to improve quality in health care. Since 1998 the Royal Dutch Society for Physical Therapy (KNGF) produced evidence-based clinical guidelines, based on a standardized program. New developments in the field of guideline research raised the need to evaluate and update the KNGF guideline program. Purpose of this study is to compare different guideline development programs and review the KNGF guideline program for physical therapy in the Netherlands, in order to update the program. Method Six international guideline development programs were selected, and the 23 criteria of the AGREE Instrument were used to evaluate the guideline programs. Information about the programs was retrieved from published handbooks of the organizations. Also, the Dutch program for guideline development in physical therapy was evaluated using the AGREE criteria. Further comparison the six guideline programs was carried out using the following elements of the guideline development processes: Structure and organization; Preparation and initiation; Development; Validation; Dissemination and implementation; Evaluation and update. Results Compliance with the AGREE criteria of the guideline programs was high. Four programs addressed 22 AGREE criteria, and two programs addressed 20 AGREE criteria. The previous Dutch program for guideline development in physical therapy lacked in compliance with the AGREE criteria, meeting only 13 criteria. Further comparison showed that all guideline programs perform systematic literature searches to identify the available evidence. Recommendations are formulated and graded, based on evidence and other relevant factors. It is not clear how decisions in the development process are made. In particular, the process of translating evidence into practice recommendations can be improved. Conclusion As a result of international developments and consensus, the described processes for developing clinical practice guidelines have much in common. The AGREE criteria are common basis for the development of guidelines, although it is not clear how final decisions are made. Detailed comparison of the different guideline programs was used for updating the Dutch program. As a result the updated KNGF program complied with 22 AGREE criteria. International discussion is continuing and will be used for further improvement of the program. PMID:18036215

Comparison of international guideline programs to evaluate and update the Dutch program for clinical guideline development in physical therapy.

PubMed

Van der Wees, Philip J; Hendriks, Erik J M; Custers, Jan W H; Burgers, Jako S; Dekker, Joost; de Bie, Rob A

2007-11-23

Clinical guidelines are considered important instruments to improve quality in health care. Since 1998 the Royal Dutch Society for Physical Therapy (KNGF) produced evidence-based clinical guidelines, based on a standardized program. New developments in the field of guideline research raised the need to evaluate and update the KNGF guideline program. Purpose of this study is to compare different guideline development programs and review the KNGF guideline program for physical therapy in the Netherlands, in order to update the program. Six international guideline development programs were selected, and the 23 criteria of the AGREE Instrument were used to evaluate the guideline programs. Information about the programs was retrieved from published handbooks of the organizations. Also, the Dutch program for guideline development in physical therapy was evaluated using the AGREE criteria. Further comparison the six guideline programs was carried out using the following elements of the guideline development processes: Structure and organization; Preparation and initiation; Development; Validation; Dissemination and implementation; Evaluation and update. Compliance with the AGREE criteria of the guideline programs was high. Four programs addressed 22 AGREE criteria, and two programs addressed 20 AGREE criteria. The previous Dutch program for guideline development in physical therapy lacked in compliance with the AGREE criteria, meeting only 13 criteria. Further comparison showed that all guideline programs perform systematic literature searches to identify the available evidence. Recommendations are formulated and graded, based on evidence and other relevant factors. It is not clear how decisions in the development process are made. In particular, the process of translating evidence into practice recommendations can be improved. As a result of international developments and consensus, the described processes for developing clinical practice guidelines have much in common. The AGREE criteria are common basis for the development of guidelines, although it is not clear how final decisions are made. Detailed comparison of the different guideline programs was used for updating the Dutch program. As a result the updated KNGF program complied with 22 AGREE criteria. International discussion is continuing and will be used for further improvement of the program.

High Cycle Fatigue Prediction for Mistuned Bladed Disks with Fully Coupled Fluid-Structural Interaction

DTIC Science & Technology

2006-06-01

response (time domain) structural vibration model for mistuned rotor bladed disk based on the efficient SNM model has been developed. The vi- bration...airfoil and 3D wing, unsteady vortex shedding of a stationary cylinder, induced vibration of a cylinder, forced vibration of a pitching airfoil, induced... vibration and flutter boundary of 2D NACA 64A010 transonic airfoil, 3D plate wing structural response. The predicted results agree well with benchmark

Evaluation of PCMH Model Adoption on Teamwork and Impact on Patient Access and Safety

PubMed Central

Khanna, Niharika; Shaya, Fadia T.; Gaitonde, Priyanka; Abiamiri, Andrea; Steffen, Ben; Sharp, David

2016-01-01

Purpose: Each of the participating patient-centered medical home (PCMH) received coaching and participated in learning collaborative for improving teamwork. The objective of the study was to assess the impact of trainings on patient-centered teamwork. Methods: The Teamwork Perception Questionnaire (TPQ) was administered once in spring 2014 and then in fall 2015. The TPQ consists of 35 questions across 5 domains: mutual support, situation monitoring, communication, team structure, and leadership. Based on our objective we compared the frequencies of strongly agree/agree by domain. The difference was tested using chi-square test. We compared the scores on each domain (strongly agree/agree = 1; maximum score = 7) via Wilcoxon rank sum test. Results: The response rate for this survey was n = 29 (80.6%) in spring 2014, and n = 31 (86.1%) in fall 2015. We found that the practice members significantly (P < .05) strongly agreed/agreed more in fall 2015 than spring 2014 for characteristics—“staff relay relevant information in a timely manner” (64.5% vs 83.9%) and “staff follow a standardized method of sharing information when handing off patients” (67.7% vs 90.3%) under communication domain and for characteristic—“staff within my practice share information that enables timely decision making” (74.2% vs 90.3%). However, there was no statistical significant difference observed in the scores for the overall TPQ at the 2 time points. Conclusion: Despite the statistical insignificance, the observations in PCMHs across the spectrum of practices participating in the Maryland Multi-Payer Program demonstrated enhanced teamwork specifically in communication and in leadership. This we believe will continue to result in enhanced patient access to care and safety. PMID:27838621

Evaluation of PCMH Model Adoption on Teamwork and Impact on Patient Access and Safety.

PubMed

Khanna, Niharika; Shaya, Fadia T; Gaitonde, Priyanka; Abiamiri, Andrea; Steffen, Ben; Sharp, David

2017-04-01

Each of the participating patient-centered medical home (PCMH) received coaching and participated in learning collaborative for improving teamwork. The objective of the study was to assess the impact of trainings on patient-centered teamwork. The Teamwork Perception Questionnaire (TPQ) was administered once in spring 2014 and then in fall 2015. The TPQ consists of 35 questions across 5 domains: mutual support, situation monitoring, communication, team structure, and leadership. Based on our objective we compared the frequencies of strongly agree/agree by domain. The difference was tested using chi-square test. We compared the scores on each domain (strongly agree/agree = 1; maximum score = 7) via Wilcoxon rank sum test. The response rate for this survey was n = 29 (80.6%) in spring 2014, and n = 31 (86.1%) in fall 2015. We found that the practice members significantly ( P < .05) strongly agreed/agreed more in fall 2015 than spring 2014 for characteristics-"staff relay relevant information in a timely manner" (64.5% vs 83.9%) and "staff follow a standardized method of sharing information when handing off patients" (67.7% vs 90.3%) under communication domain and for characteristic-"staff within my practice share information that enables timely decision making" (74.2% vs 90.3%). However, there was no statistical significant difference observed in the scores for the overall TPQ at the 2 time points. Despite the statistical insignificance, the observations in PCMHs across the spectrum of practices participating in the Maryland Multi-Payer Program demonstrated enhanced teamwork specifically in communication and in leadership. This we believe will continue to result in enhanced patient access to care and safety.

Accurate FRET Measurements within Single Diffusing Biomolecules Using Alternating-Laser Excitation

PubMed Central

Lee, Nam Ki; Kapanidis, Achillefs N.; Wang, You; Michalet, Xavier; Mukhopadhyay, Jayanta; Ebright, Richard H.; Weiss, Shimon

2005-01-01

Fluorescence resonance energy transfer (FRET) between a donor (D) and an acceptor (A) at the single-molecule level currently provides qualitative information about distance, and quantitative information about kinetics of distance changes. Here, we used the sorting ability of confocal microscopy equipped with alternating-laser excitation (ALEX) to measure accurate FRET efficiencies and distances from single molecules, using corrections that account for cross-talk terms that contaminate the FRET-induced signal, and for differences in the detection efficiency and quantum yield of the probes. ALEX yields accurate FRET independent of instrumental factors, such as excitation intensity or detector alignment. Using DNA fragments, we showed that ALEX-based distances agree well with predictions from a cylindrical model of DNA; ALEX-based distances fit better to theory than distances obtained at the ensemble level. Distance measurements within transcription complexes agreed well with ensemble-FRET measurements, and with structural models based on ensemble-FRET and x-ray crystallography. ALEX can benefit structural analysis of biomolecules, especially when such molecules are inaccessible to conventional structural methods due to heterogeneity or transient nature. PMID:15653725

Crystal structure of carnidazole form II from synchrotron X-ray powder diffraction: structural comparison with form I, the hydrated form and the low energy conformations in vacuo.

PubMed

de Armas, Héctor Novoa; Peeters, Oswald M; Blaton, Norbert; Van den Mooter, Guy; De Ridder, Dirk J A; Schenk, Henk

2006-10-01

The crystal structure of carnidazole form II, O-methyl [2-(2-methyl-5-nitro-1H-imidazole-1-yl)ethyl]thiocarbamate, has been determined using synchrotron X-ray powder diffraction in combination with simulated annealing and whole profile pattern matching, and refined by the Rietveld method. For structure solution, 12 degrees of freedom were defined: one motion group and six torsions. Form II crystallizes in space group P2(1)/n, Z=4, with unit cell parameters after Rietveld refinement: a=13.915(4), b=8.095(2), c=10.649(3) A, beta=110.83(1) degrees, and V=1121.1(5) A3. The two polymorphic forms, as well as the hydrate, crystallize in the monoclinic space group P2(1)/n having four molecules in the cell. In form II, the molecules are held together by forming two infinite zig-zag chains via hydrogen bonds of the type N--H...N, the same pattern as in form I. A conformational study of carnidazole, at semiempirical PM3 level, was performed using stochastic approaches based on modification of the flexible torsion angles. The values of the torsion angles for the molecules of the two polymorphic forms and the hydrate of carnidazole are compared to those obtained from the conformational search. Form I and form II are enantiotropic polymorphic pairs this agrees with the fact that the two forms are conformational polymorphs. Copyright (c) 2006 Wiley-Liss, Inc. and the American Pharmacists Association

On mobile wireless ad hoc IP video transports

NASA Astrophysics Data System (ADS)

Kazantzidis, Matheos

2006-05-01

Multimedia transports in wireless, ad-hoc, multi-hop or mobile networks must be capable of obtaining information about the network and adaptively tune sending and encoding parameters to the network response. Obtaining meaningful metrics to guide a stable congestion control mechanism in the transport (i.e. passive, simple, end-to-end and network technology independent) is a complex problem. Equally difficult is obtaining a reliable QoS metrics that agrees with user perception in a client/server or distributed environment. Existing metrics, objective or subjective, are commonly used after or before to test or report on a transmission and require access to both original and transmitted frames. In this paper, we propose that an efficient and successful video delivery and the optimization of overall network QoS requires innovation in a) a direct measurement of available and bottleneck capacity for its congestion control and b) a meaningful subjective QoS metric that is dynamically reported to video sender. Once these are in place, a binomial -stable, fair and TCP friendly- algorithm can be used to determine the sending rate and other packet video parameters. An adaptive mpeg codec can then continually test and fit its parameters and temporal-spatial data-error control balance using the perceived QoS dynamic feedback. We suggest a new measurement based on a packet dispersion technique that is independent of underlying network mechanisms. We then present a binomial control based on direct measurements. We implement a QoS metric that is known to agree with user perception (MPQM) in a client/server, distributed environment by using predetermined table lookups and characterization of video content.

Unfolding linac photon spectra and incident electron energies from experimental transmission data, with direct independent validation

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

Ali, E. S. M.; McEwen, M. R.; Rogers, D. W. O.

2012-11-15

Purpose: In a recent computational study, an improved physics-based approach was proposed for unfolding linac photon spectra and incident electron energies from transmission data. In this approach, energy differentiation is improved by simultaneously using transmission data for multiple attenuators and detectors, and the unfolding robustness is improved by using a four-parameter functional form to describe the photon spectrum. The purpose of the current study is to validate this approach experimentally, and to demonstrate its application on a typical clinical linac. Methods: The validation makes use of the recent transmission measurements performed on the Vickers research linac of National Research Councilmore » Canada. For this linac, the photon spectra were previously measured using a NaI detector, and the incident electron parameters are independently known. The transmission data are for eight beams in the range 10-30 MV using thick Be, Al and Pb bremsstrahlung targets. To demonstrate the approach on a typical clinical linac, new measurements are performed on an Elekta Precise linac for 6, 10 and 25 MV beams. The different experimental setups are modeled using EGSnrc, with the newly added photonuclear attenuation included. Results: For the validation on the research linac, the 95% confidence bounds of the unfolded spectra fall within the noise of the NaI data. The unfolded spectra agree with the EGSnrc spectra (calculated using independently known electron parameters) with RMS energy fluence deviations of 4.5%. The accuracy of unfolding the incident electron energy is shown to be {approx}3%. A transmission cutoff of only 10% is suitable for accurate unfolding, provided that the other components of the proposed approach are implemented. For the demonstration on a clinical linac, the unfolded incident electron energies and their 68% confidence bounds for the 6, 10 and 25 MV beams are 6.1 {+-} 0.1, 9.3 {+-} 0.1, and 19.3 {+-} 0.2 MeV, respectively. The unfolded spectra for the clinical linac agree with the EGSnrc spectra (calculated using the unfolded electron energies) with RMS energy fluence deviations of 3.7%. The corresponding measured and EGSnrc-calculated transmission data agree within 1.5%, where the typical transmission measurement uncertainty on the clinical linac is 0.4% (not including the uncertainties on the incident electron parameters). Conclusions: The approach proposed in an earlier study for unfolding photon spectra and incident electron energies from transmission data is accurate and practical for clinical use.« less

Radiative neutron capture cross section from 236U

NASA Astrophysics Data System (ADS)

Baramsai, B.; Jandel, M.; Bredeweg, T. A.; Bond, E. M.; Roman, A. R.; Rusev, G.; Walker, C. L.; Couture, A.; Mosby, S.; O'Donnell, J. M.; Ullmann, J. L.; Kawano, T.

2017-08-01

The 236U(n ,γ ) reaction cross section has been measured for the incident neutron energy range from 10 eV to 800 keV by using the Detector for Advanced Neutron Capture Experiments (DANCE) γ -ray calorimeter at the Los Alamos Neutron Science Center. The cross section was determined with the ratio method, which is a technique that uses the 235U(n ,f ) reaction as a reference. The results of the experiment are reported in the resolved and unresolved resonance energy regions. Individual neutron resonance parameters were obtained below 1 keV incident energy by using the R -matrix code sammy. The cross section in the unresolved resonance region is determined with improved experimental uncertainty. It agrees with both ENDF/B-VII.1 and JEFF-3.2 nuclear data libraries. The results above 10 keV agree better with the JEFF-3.2 library.

Fold pattern formation in 3D

NASA Astrophysics Data System (ADS)

Schmid, Daniel W.; Dabrowski, Marcin; Krotkiewski, Marcin

2010-05-01

The vast majority of studies concerned with folding focus on 2D and assume that the resulting fold structures are cylindrically extended in the out of place direction. This simplification is often justified as fold aspect ratios, length/width, are quite large. However, folds always exhibit finite aspect ratios and it is unclear what controls this (cf. Fletcher 1995). Surprisingly little is known about the fold pattern formation in 3D for different in-plane loading conditions. Even more complicated is the pattern formation when several folding events are superposed. Let us take the example of a plane strain pure shear superposed by the same kind of deformation but rotated by 90 degrees. The text book prediction for this event is the formation of an egg carton structure; relevant analogue models either agree and produce type 1 interference patterns or contradict and produce type 2. In order to map out 3D fold pattern formation we have performed a systematic parameter space investigation using BILAMIN, our efficient unstructured mesh finite element Stokes solver. BILAMIN is capable of solving problems with more than half a billion unknowns. This allows us to study fold patterns that emerge in randomly (red noise) perturbed layers. We classify the resulting structures with differential geometry tools. Our results show that there is a relationship between fold aspect ratio and in-plane loading conditions. We propose that this finding can be used to determine the complete parameter set potentially contained in the geometry of three dimensional folds: mechanical properties of natural rocks, maximum strain, and relative strength of the in-plane far-field load components. Furthermore, we show how folds in 3D amplify and that there is a second deformation mode, besides continuous amplification, where compression leads to a lateral rearrangement of blocks of folds. Finally, we demonstrate that the textbook prediction of egg carton shaped dome and basin structures resulting from folding instabilities in constriction is largely oversimplified. The fold patterns resulting in this setting are curved, elongated folds with random orientation. Reference Fletcher, R. C. 1995. 3-Dimensional Folding and Necking of a Power-Law Layer - Are Folds Cylindrical, and, If So, Do We Understand Why. Tectonophysics 147(1-4), 65-83.

Particle image velocimetry measurements of Mach 3 turbulent boundary layers at low Reynolds numbers

NASA Astrophysics Data System (ADS)

Brooks, J. M.; Gupta, A. K.; Smith, M. S.; Marineau, E. C.

2018-05-01

Particle image velocimetry (PIV) measurements of Mach 3 turbulent boundary layers (TBL) have been performed under low Reynolds number conditions, Re_τ =200{-}1000, typical of direct numerical simulations (DNS). Three reservoir pressures and three measurement locations create an overlap in parameter space at one research facility. This allows us to assess the effects of Reynolds number, particle response and boundary layer thickness separate from facility specific experimental apparatus or methods. The Morkovin-scaled streamwise fluctuating velocity profiles agree well with published experimental and numerical data and show a small standard deviation among the nine test conditions. The wall-normal fluctuating velocity profiles show larger variations which appears to be due to particle lag. Prior to the current study, no detailed experimental study characterizing the effect of Stokes number on attenuating wall-normal fluctuating velocities has been performed. A linear variation is found between the Stokes number ( St) and the relative error in wall-normal fluctuating velocity magnitude (compared to hot wire anemometry data from Klebanoff, Characteristics of Turbulence in a Boundary Layer with Zero Pressure Gradient. Tech. Rep. NACA-TR-1247, National Advisory Committee for Aeronautics, Springfield, Virginia, 1955). The relative error ranges from about 10% for St=0.26 to over 50% for St=1.06. Particle lag and spatial resolution are shown to act as low-pass filters on the fluctuating velocity power spectral densities which limit the measurable energy content. The wall-normal component appears more susceptible to these effects due to the flatter spectrum profile which indicates that there is additional energy at higher wave numbers not measured by PIV. The upstream inclination and spatial correlation extent of coherent turbulent structures agree well with published data including those using krypton tagging velocimetry (KTV) performed at the same facility.

Prediction of properties of intraply hybrid composites

NASA Technical Reports Server (NTRS)

Chamis, C. C.; Sinclair, J. H.

1979-01-01

Equations based on the mixtures rule are presented for predicting the physical, thermal, hygral, and mechanical properties of unidirectional intraply hybrid composites (UIHC) from the corresponding properties of their constituent composites. Bounds were derived for uniaxial longitudinal strengths, tension, compression, and flexure of UIHC. The equations predict shear and flexural properties which agree with experimental data from UIHC. Use of these equations in a composites mechanics computer code predicted flexural moduli which agree with experimental data from various intraply hybrid angleplied laminates (IHAL). It is indicated, briefly, how these equations can be used in conjunction with composite mechanics and structural analysis during the analysis/design process.

Research Needs for Human Factors.

DTIC Science & Technology

1983-01-19

the parties aggregate their perspectives through some structured interaction (Sachman, 1975; Steiner, 1972). This approach, well worked by students of...be thought of as an action, so may each action be thought of as a decision. Most students of decision making would probably agree with the hypothesis...structuring has become part of the training of some medical students . The user of computerized information retrieval systems (e.g., Prestel, Teletext) might

Optimum data weighting and error calibration for estimation of gravitational parameters

NASA Technical Reports Server (NTRS)

Lerch, F. J.

1989-01-01

A new technique was developed for the weighting of data from satellite tracking systems in order to obtain an optimum least squares solution and an error calibration for the solution parameters. Data sets from optical, electronic, and laser systems on 17 satellites in GEM-T1 (Goddard Earth Model, 36x36 spherical harmonic field) were employed toward application of this technique for gravity field parameters. Also, GEM-T2 (31 satellites) was recently computed as a direct application of the method and is summarized here. The method employs subset solutions of the data associated with the complete solution and uses an algorithm to adjust the data weights by requiring the differences of parameters between solutions to agree with their error estimates. With the adjusted weights the process provides for an automatic calibration of the error estimates for the solution parameters. The data weights derived are generally much smaller than corresponding weights obtained from nominal values of observation accuracy or residuals. Independent tests show significant improvement for solutions with optimal weighting as compared to the nominal weighting. The technique is general and may be applied to orbit parameters, station coordinates, or other parameters than the gravity model.

FIBER AND INTEGRATED OPTICS: Reflection of electromagnetic radiation from a multilayer waveguide structure with an absorbing metal layer

NASA Astrophysics Data System (ADS)

Chernushich, A. P.; Shkerdin, G. N.; Shukin, Yu M.

1992-10-01

The angular distribution of the reflection coefficient of an asymmetric multilayer planar structure containing a thin metal film and a planar optical waveguide has been found by accurate numerical calculations. There are resonances in the reflection coefficient associated with hybrid modes of the structure. The cases of strong and weak coupling of the surface polariton modes with the waveguide modes are discussed. The results of the numerical analysis agree with solutions of Maxwell's equations for a multilayer planar structure.

Approximate method for calculating free vibrations of a large-wind-turbine tower structure

NASA Technical Reports Server (NTRS)

Das, S. C.; Linscott, B. S.

1977-01-01

A set of ordinary differential equations were derived for a simplified structural dynamic lumped-mass model of a typical large-wind-turbine tower structure. Dunkerley's equation was used to arrive at a solution for the fundamental natural frequencies of the tower in bending and torsion. The ERDA-NASA 100-kW wind turbine tower structure was modeled, and the fundamental frequencies were determined by the simplified method described. The approximate fundamental natural frequencies for the tower agree within 18 percent with test data and predictions analyzed.

Resonance between a Prolate and a Superprolate Structure of the Er Nucleus.

PubMed

Pauling, L; Blethen, J

1974-07-01

Observed energy levels of (162)Er from the normal state J = 0 to the excited rotational state J = 18 correspond to values of the moment of inertia and rotational frequency that indicate that a pronounced change in structure occurs at about J = 14. It is shown that the observed values agree well with the values calculated on the assumption that there is resonance between a more stable prolate structure with a core of two spherons and a less stable superprolate structure with a core of three spherons in line.

Dispersion induced power fading for radio frequency signals and its application for fast online PMD and CD monitoring

NASA Astrophysics Data System (ADS)

Ning, G.; Shum, P.

2007-06-01

We derive the expressions for the power fading including first-order polarization mode dispersion (PMD), chromatic dispersion, chirp parameter as well as polarization-dependent chromatic dispersion (PCD), which is dependent on the angle of precession of output state of polarization around the PMD vector. From the expression for radio frequency (RF) signals power fading, we get the average power fading for chromatic dispersion, chirp parameter, first-order PMD and PCD for both double sideband (DSB) modulation and single sideband (SSB) modulation. We also demonstrate a fast PMD and chromatic dispersion monitoring technology with reduced polarization-dependent gain. The measured results agree well with theoretical analysis.

Composite operators in the hopping parameter expansion in the free quark model

NASA Astrophysics Data System (ADS)

Kunszt, Z.

1983-11-01

I have calculated hopping parameter series of meson and baryon propagators up to O(K32) in the Wilson formulation of the free quark model. The position of branch point singularities has been found with the help of Padé approximants. The values of the position of the singularities in K agreed with the exact values within 1-2% in case of mesons and 4-5% in case of baryons. It is argued that in QCD at the cross-over region the systematic errors of the method must be even smaller. Part of this work has been done while the author was visiting the Rutherford and Appleton Laboratories, UK.

A simple model for DSS-14 outage times

NASA Technical Reports Server (NTRS)

Rumsey, H. C.; Stevens, R.; Posner, E. C.

1989-01-01

A model is proposed to describe DSS-14 outage times. Discrepancy Reporting System outage data for the period from January 1986 through September 1988 are used to estimate the parameters of the model. The model provides a probability distribution for the duration of outages, which agrees well with observed data. The model depends only on a small number of parameters, and has some heuristic justification. This shows that the Discrepancy Reporting System in the Deep Space Network (DSN) can be used to estimate the probability of extended outages in spite of the discrepancy reports ending when the pass ends. The probability of an outage extending beyond the end of a pass is estimated as around 5 percent.

Fluid dynamics in flexible tubes: An application to the study of the pulmonary circulation

NASA Technical Reports Server (NTRS)

Kuchar, N. R.

1971-01-01

Based on an analysis of unsteady, viscous flow through distensible tubes, a lumped-parameter model for the dynamics of blood flow through the pulmonary vascular bed was developed. The model is nonlinear, incorporating the variation of flow resistance with transmural pressure. Solved using a hybrid computer, the model yields information concerning the time-dependent behavior of blood pressures, flow rates, and volumes in each important class of vessels in each lobe of each lung in terms of the important physical and environmental parameters. Simulations of twenty abnormal or pathological situations of interest in environmental physiology and clinical medicine were performed. The model predictions agree well with physiological data.

Investigating Thermal Parameters of PVDF Sensor in the Front Pyroelectric Configuration

NASA Astrophysics Data System (ADS)

Noroozi, Monir; Zakaria, Azmi; Husin, Mohd Shahril; Moksin, Mohd Maarof; Wahab, Zaidan Abd

2013-11-01

A metalized PVDF pyroelectric (PE) sensor was used as an optically opaque sensor and in a thermally thick regime for both sensor and sample, instead of a very thick sensor in the conventional front PE configuration. From the frequency dependence measurements, the normalized amplitude and phase signal were independently analyzed to obtain the thermal effusivity of the sensor. The differential normalized amplitude measured with water as a substrate was analyzed to determine the sensor thermal diffusivity. The PVDF thermal diffusivity and thermal effusivity agree with literature values. Then, from the known thermal parameters of the sensor, the thermal effusivity of a standard liquid sample, glycerol, and other liquids were obtained by the similar procedure.

Nanothermodynamics Applied to Thermal Processes in Heterogeneous Materials

DTIC Science & Technology

2012-08-03

models agree favorably with a wide range of measurements of local thermal and dynamic properties. Progress in understanding basic thermodynamic...Monte- Carlo (MC) simulations of the Ising model .7 The solid black lines in Fig. 4 show results using the uncorrected (Metropolis) algorithm on the...parameter g=0.5 (green, dash-dot), g=1 (black, solid ), and g=2 (blue, dash-dot-dot). Note the failure of the standard Ising model (g=0) to match

Phase transitions in Nowak Sznajd opinion dynamics

NASA Astrophysics Data System (ADS)

Wołoszyn, Maciej; Stauffer, Dietrich; Kułakowski, Krzysztof

2007-05-01

The Nowak modification of the Sznajd opinion dynamics model on the square lattice assumes that with probability β the opinions flip due to mass-media advertising from down to up, and vice versa. Besides, with probability α the Sznajd rule applies that a neighbour pair agreeing in its two opinions convinces all its six neighbours of that opinion. Our Monte Carlo simulations and mean-field theory find sharp phase transitions in the parameter space.

Maintenance of genetic variation with a frequency-dependent selection model as compared to the overdominant model.

PubMed

Hedrick, P W

1972-12-01

A frequency-dependent selection model proposed by Huang, Singh and Kojima (1971) was found to be more effective at maintaining genetic variation in a finite population than the overdominant model. The fourth moment parameter of the distribution of unfixed states showed that there was a more platykurtic distribution for the frequency-dependent model. This agreed well with the expected gene frequency change found for an infinite population.

Evaluation of the agreement of tidal breathing parameters measured simultaneously using pneumotachography and structured light plethysmography.

PubMed

Motamedi-Fakhr, Shayan; Iles, Richard; Barney, Anna; de Boer, Willem; Conlon, Jenny; Khalid, Amna; Wilson, Rachel C

2017-02-01

Structured light plethysmography (SLP) is a noncontact, noninvasive, respiratory measurement technique, which uses a structured pattern of light and two cameras to track displacement of the thoraco-abdominal wall during tidal breathing. The primary objective of this study was to examine agreement between tidal breathing parameters measured simultaneously for 45 sec using pneumotachography and SLP in a group of 20 participants with a range of respiratory patterns ("primary cohort"). To examine repeatability of the agreement, an additional 21 healthy subjects ("repeatability cohort") were measured twice during resting breathing and once during increased respiratory rate (RR). Breath-by-breath and averaged RR, inspiratory time (tI), expiratory time (tE), total breath time (tTot), tI/tE, tI/tTot, and IE50 (inspiratory to expiratory flow measured at 50% of tidal volume) were calculated. Bland-Altman plots were used to assess the agreement. In the primary cohort, breath-by-breath agreement for RR was ±1.44 breaths per minute (brpm). tI, tE, and tTot agreed to ±0.22, ±0.29, and ±0.32 sec, respectively, and tI/tE, tI/tTot, and IE50/IE50 SLP to ±0.16, ±0.05, and ±0.55, respectively. When averaged, agreement for RR was ±0.19 brpm. tI, tE, and tTot were within ±0.16, ±0.16, and ±0.07 sec, respectively, and tI/tE, tI/tTot, and IE50 were within ±0.09, ±0.03, and ±0.25, respectively. A comparison of resting breathing demonstrated that breath-by-breath and averaged agreements for all seven parameters were repeatable ( P  > 0.05). With increased RR, agreement improved for tI, tE, and tTot ( P  ≤ 0.01), did not differ for tI/tE, tI/tTot, and IE50 ( P  > 0.05) and reduced for breath-by-breath ( P  < 0.05) but not averaged RR ( P  > 0.05). © 2017 PneumaCare Limited. Physiological Reports published by Wiley Periodicals, Inc. on behalf of The Physiological Society and the American Physiological Society.

Detecting Crop Functional Response to a Heat Wave using Airborne Reflectance and Sun-induced Chlorophyll Fluorescence Measurements

NASA Astrophysics Data System (ADS)

Yang, P.; Van der Tol, C.; Rascher, U.; Damm, A.; Schickling, A.; Verhoef, W.

2016-12-01

This study presents an analysis of airborne measured reflectance (R) and solar-induced chlorophyll fluorescence (SIF) as indicators of high temperature stress in agricultural crops. We used atmospherically corrected R and retrievals of SIF in the O2-A band as obtained from HyPlant data over C3 crops (rapeseed, wheat and barley) and a C4 crop (corn) in Germany before (30th June) and during (2nd July) a heat wave in 2015. The availability of airborne data during this heat wave allowed us to detect fluorescence emission efficiency changes as an indicator of crop photosynthetic performance in response to temperature fluctuations. We found that SIF is affected relatively stronger by heat stress than R. This is according to expectation, because the R spectrum is determined by leaf properties and canopy structure, whereas top-of-canopy (TOC) SIF is also affected by the temperature dependent efficiencies of photochemical and non-photochemical quenching of fluorescence. With the model 'Soil Canopy Observation of Photosynthesis and Energy fluxes (SCOPE), we differentiated leaf optical parameters and canopy structure from the fluorescence quantum emission efficiency (FQE), i.e. the ratio of fluorescence production to light absorption of photosystems. The leaf optical and canopy structure parameters were retrieved from R by inversion of the radiative transfer module 'RTMo' of SCOPE. The retrieved parameters were further used to estimate the FQE from SIF measurements. It appeared that both the leaf water content CW and the FQE responded to the heat wave, but the responses were different for C3 and C4 crops. A slight reduction of CW occurred in C3 crops between the two days, but not in the C4 crop. The reduction of FQE was only significant in C3 crops, and ranged from 18% to 31% for various C3 species. These findings agree with the general knowledge that C4 plants are better adapted to high temperature than C3 plants, and comply with simulations from a biochemical model for C3 and C4 crops in SCOPE. It is concluded that the combination of hyperspectral R and SIF enables the differentiation of long-term and short term responses to heat stress.

Molecular structures of Se(SCH3)2 and Te(SCH3)2 using gas-phase electron diffraction and ab initio and DFT geometry optimisations.

PubMed

Fleischer, Holger; Wann, Derek A; Hinchley, Sarah L; Borisenko, Konstantin B; Lewis, James R; Mawhorter, Richard J; Robertson, Heather E; Rankin, David W H

2005-10-07

The molecular structures of Se(SCH(3))(2) and Te(SCH(3))(2) were investigated using gas-phase electron diffraction (GED) and ab initio and DFT geometry optimisations. While parameters involving H atoms were refined using flexible restraints according to the SARACEN method, parameters that depended only on heavy atoms could be refined without restraints. The GED-determined geometric parameters (r(h1)) are: rSe-S 219.1(1), rS-C 183.2(1), rC-H 109.6(4) pm; angleS-Se-S 102.9(3), angleSe-S-C 100.6(2), angleS-C-H (mean) 107.4(5), phiS-Se-S-C 87.9(20), phiSe-S-C-H 178.8(19) degrees for Se(SCH(3))(2), and rTe-S 238.1(2), rS-C 184.1(3), rC-H 110.0(6) pm; angleS-Te-S 98.9(6), angleTe-S-C 99.7(4), angleS-C-H (mean) 109.2(9), phiS-Te-S-C 73.0(48), phiTe-S-C-H 180.1(19) degrees for Te(SCH(3))(2). Ab initio and DFT calculations were performed at the HF, MP2 and B3LYP levels, employing either full-electron basis sets [3-21G(d) or 6-31G(d)] or an effective core potential with a valence basis set [LanL2DZ(d)]. The best fit to the GED structures was achieved at the MP2 level. Differences between GED and MP2 results for rS-C and angleS-Te-S were explained by the thermal population of excited vibrational states under the experimental conditions. All theoretical models agreed that each compound exists as two stable conformers, one in which the methyl groups are on the same side (g(+)g(-) conformer) and one in which they are on different sides (g(+)g(+) conformer) of the S-Y-S plane (Y = Se, Te). The conformational composition under the experimental conditions could not be resolved from the GED data. Despite GED R-factors and ab initio and DFT energies favouring the g(+)g(+) conformer, it is likely that both conformers are present, for Se(SCH(3))(2) as well as for Te(SCH(3))(2).

Total synthesis of the proposed structure of trichodermatide A.

PubMed

Myers, Eddie; Herrero-Gómez, Elena; Albrecht, Irina; Lachs, Jennifer; Mayer, Peter; Hanni, Matti; Ochsenfeld, Christian; Trauner, Dirk

2014-10-17

A short total synthesis of the published structure of racemic trichodermatide A is reported. Our synthesis involves a Knoevenagel condensation/Michael addition sequence, followed by the formation of tricyclic hexahydroxanthene-dione and a diastereoselective bis-hydroxylation. The final product, the structure of which was confirmed by X-ray crystallography, has NMR spectra that are very similar, but not identical, to those of the isolated natural product. Quantum chemically computed (13)C shifts agree well with the present NMR measurements.

Theoretical, Experimental, and Computational Evaluation of Several Vane-Type Slow-Wave Structures

NASA Technical Reports Server (NTRS)

Wallett, Thomas M.; Qureshi, A. Haq

1994-01-01

Several types of periodic vane slow-wave structures were fabricated. The dispersion characteristics were found by theoretical analysis, experimental testing, and computer simulation using the MAFIA code. Computer-generated characteristics agreed to approximately within 2 percent of the experimental characteristics for all structures. The theoretical characteristics, however, deviated increasingly as the width to height ratio became smaller. Interaction impedances were also computed based on the experimental and computer-generated resonance frequency shifts due to the introduction of a perturbing dielectric rod.

How fundamental are fundamental constants?

NASA Astrophysics Data System (ADS)

Duff, M. J.

2015-01-01

I argue that the laws of physics should be independent of one's choice of units or measuring apparatus. This is the case if they are framed in terms of dimensionless numbers such as the fine structure constant, ?. For example, the standard model of particle physics has 19 such dimensionless parameters whose values all observers can agree on, irrespective of what clock, rulers or scales? they use to measure them. Dimensional constants, on the other hand, such as ?, c, G, e and k ?, are merely human constructs whose number and values differ from one choice of units to the next. In this sense, only dimensionless constants are 'fundamental'. Similarly, the possible time variation of dimensionless fundamental 'constants' of nature is operationally well defined and a legitimate subject of physical enquiry. By contrast, the time variation of dimensional constants such as ? or ? on which a good many (in my opinion, confusing) papers have been written, is a unit-dependent phenomenon on which different observers might disagree depending on their apparatus. All these confusions disappear if one asks only unit-independent questions. We provide a selection of opposing opinions in the literature and respond accordingly.

Investigations on structural, optical, electrical, mechanical and third-order nonlinear behaviour of 3-aminopyridinium 2,4-dinitrophenolate single crystal

NASA Astrophysics Data System (ADS)

Mohanbabu, B.; Bharathikannan, R.; Siva, G.

2017-10-01

The single crystals of 3-aminopyridinium 2,4-dinitrophenolate (APDP) have been synthesized and grown by slow evaporation technique at room temperature. The crystal system was identified and lattice dimensions were measured from the single-crystal X-ray diffraction (SXRD) analysis. UV-visible absorption and transmittance spectra have been recorded in the region between 250 and 1100 nm. The different vibrational modes of the molecule were studied by Fourier transform infrared (FTIR) spectroscopic analysis. The decreasing tendency of dielectric constant with increasing frequency was analysed in dielectric study. The polarizability value calculated using Penn analysis well agrees with the value calculated using Clausius-Mossotti equation. The photoconductivity and photoluminescence behaviour were also studied on grown APDP crystal. The mechanical strength of the crystal has been studied using a Vickers' microhardness test. The stiffness constant and yield strength of the crystal were also calculated from the microhardness test. The third-order nonlinear optical parameters such as refractive index, absorption coefficient and third-order susceptibility were estimated by Z-scan studies.

A New Model for Acquiescence at the Interface of Psychometrics and Cognitive Psychology.

PubMed

Plieninger, Hansjörg; Heck, Daniel W

2018-05-29

When measuring psychological traits, one has to consider that respondents often show content-unrelated response behavior in answering questionnaires. To disentangle the target trait and two such response styles, extreme responding and midpoint responding, Böckenholt ( 2012a ) developed an item response model based on a latent processing tree structure. We propose a theoretically motivated extension of this model to also measure acquiescence, the tendency to agree with both regular and reversed items. Substantively, our approach builds on multinomial processing tree (MPT) models that are used in cognitive psychology to disentangle qualitatively distinct processes. Accordingly, the new model for response styles assumes a mixture distribution of affirmative responses, which are either determined by the underlying target trait or by acquiescence. In order to estimate the model parameters, we rely on Bayesian hierarchical estimation of MPT models. In simulations, we show that the model provides unbiased estimates of response styles and the target trait, and we compare the new model and Böckenholt's model in a recovery study. An empirical example from personality psychology is used for illustrative purposes.

Space-flight simulations of calcium metabolism using a mathematical model of calcium regulation

NASA Technical Reports Server (NTRS)

Brand, S. N.

1985-01-01

The results of a series of simulation studies of calcium matabolic changes which have been recorded during human exposure to bed rest and space flight are presented. Space flight and bed rest data demonstrate losses of total body calcium during exposure to hypogravic environments. These losses are evidenced by higher than normal rates of urine calcium excretion and by negative calcium balances. In addition, intestinal absorption rates and bone mineral content are assumed to decrease. The bed rest and space flight simulations were executed on a mathematical model of the calcium metabolic system. The purpose of the simulations is to theoretically test hypotheses and predict system responses which are occurring during given experimental stresses. In this case, hypogravity occurs through the comparison of simulation and experimental data and through the analysis of model structure and system responses. The model reliably simulates the responses of selected bed rest and space flight parameters. When experimental data are available, the simulated skeletal responses and regulatory factors involved in the responses agree with space flight data collected on rodents. In addition, areas within the model that need improvement are identified.

Characterization of Hg1-xCdxTe heterostructures by thermoelectric measurements

NASA Astrophysics Data System (ADS)

Baars, J.; Brink, D.; Edwall, D. D.; Bubulac, L. O.

1993-08-01

P-on-n mercury cadmium telluride (MCT) heterostructures grown by MOCVD with As and In as n- and p-type dopants, respectively, are examined by measuring the Seebeck and Hall coefficients between 20 and 320K. The results are analyzed regarding doping and composition of the layers by least squares fitting the experimental profiles with the calculated temperature dependencies. The electron and hole densities of the layers are calculated taking into account Fermi-Dirac statistics, a nonparabolic conduction band, a parabolic valence band, a discrete acceptor level, and fully ionized donors. For the Seebeck coefficient, the relation we previously showed to be valid for p-type MCT1 is used. This relation relies on the thermoelectric effect in a temperature gradient resulting from the diffusion of nondegenerate carriers scattered by LO-phonons. It also fits the observed thermoelectric properties of n-type MCT in a wide temperature range. The doping and structural parameters determined from the thermoelectric measurements agreed very well with As and In profiles obtained from secondary ion mass spectroscopy measurements and the data obtained from analyses of infrared transmission measurements.

Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure

DOE PAGES

Zarkevich, N. A.; Johnson, D. D.

2015-08-14

We extend the solid-state nudged elastic band method to handle a non-conserved order parameter, in particular, magnetization, that couples to volume and leads to many observed effects in magnetic systems. We apply this formalism to the well-studied magneto-volume collapse during the pressure-induced transformation in iron—from ferromagnetic body-centered cubic (bcc) austenite to hexagonal close-packed (hcp) martensite. We also find a bcc-hcp equilibrium coexistence pressure of 8.4 GPa, with the transition-state enthalpy of 156 meV/Fe at this pressure. A discontinuity in magnetization and coherent stress occurs at the transition state, which has a form of a cusp on the potential-energy surface (yetmore » all the atomic and cell degrees of freedom are continuous); the calculated pressure jump of 25 GPa is related to the observed 25 GPa spread in measured coexistence pressures arising from martensitic and coherency stresses in samples. Furthermore, our results agree with experiments, but necessarily differ from those arising from drag and restricted parametrization methods having improperly constrained or uncontrolled degrees of freedom.« less

A portfolio-based approach to optimize proof-of-concept clinical trials.

PubMed

Mallinckrodt, Craig; Molenberghs, Geert; Persinger, Charles; Ruberg, Stephen; Sashegyi, Andreas; Lindborg, Stacy

2012-01-01

Improving proof-of-concept (PoC) studies is a primary lever for improving drug development. Since drug development is often done by institutions that work on multiple drugs simultaneously, the present work focused on optimum choices for rates of false positive (α) and false negative (β) results across a portfolio of PoC studies. Simple examples and a newly derived equation provided conceptual understanding of basic principles regarding optimum choices of α and β in PoC trials. In examples that incorporated realistic development costs and constraints, the levels of α and β that maximized the number of approved drugs and portfolio value varied by scenario. Optimum choices were sensitive to the probability the drug was effective and to the proportion of total investment cost prior to establishing PoC. Results of the present investigation agree with previous research in that it is important to assess optimum levels of α and β. However, the present work also highlighted the need to consider cost structure using realistic input parameters relevant to the question of interest.

Verification of Anderson Superexchange in MnO via Magnetic Pair Distribution Function Analysis and ab initio Theory.

PubMed

Frandsen, Benjamin A; Brunelli, Michela; Page, Katharine; Uemura, Yasutomo J; Staunton, Julie B; Billinge, Simon J L

2016-05-13

We present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ∼1  nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominated by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. The Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.

Adsorption behavior and mechanism of acidic blue 25 dye onto cucurbit[8]uril: A spectral and DFT study

NASA Astrophysics Data System (ADS)

Luo, Hanhan; Huang, Xiangyu; Luo, Yuhan; Li, Zhuang; Li, Lan; Gao, Chao; Xiong, Jinyan; Li, Wei

2018-03-01

The acidic blue 25 (AB25) dye was efficiently adsorbed by CB [8]; the saturated adsorption capacity (qexp) reached 434.8 mg/g and was far higher than those of previous reported adsorbents. The Langmuir and Freundich isotherms were used to fit the equilibrium data, and the results showed that the Freundlich isotherm seemed to agree better with the AB25 adsorption. The adsorption kinetics followed the pseudo-second-order model. Calculated thermodynamic parameters showed that the adsorption of AB25 onto CB [8] was a spontaneous and enthalpy-driven process. The adsorption mechanism was explored by N2 adsorption-desorption, TG, FT-IR, UV-vis as well as MD simulation and DFT calculations. TG analysis revealed that a new inclusion complex was produced, and FT-IR,UV-vis spectrum and DFT calculations verify its structure. In this inclusion complex, the AB25 dye molecule inserted into cavities of CB [8] from portal, and the sulfonate and phenyl groups stayed in the hydrophobic cavity. TDDFT calculations indicated that all excitation arisen from π → π* transition.

Fast identification of the conduction-type of nanomaterials by field emission technique.

PubMed

Yang, Xun; Gan, Haibo; Tian, Yan; Peng, Luxi; Xu, Ningsheng; Chen, Jun; Chen, Huanjun; Deng, Shaozhi; Liang, Shi-Dong; Liu, Fei

2017-10-12

There are more or less dopants or defects existing in nanomaterials, so they usually have different conduct-types even for the same substrate. Therefore, fast identification of the conduction-type of nanomaterials is very essential for their practical application in functional nanodevices. Here we use the field emission (FE) technique to research nanomaterials and establish a generalized Schottky-Nordheim (SN) model, in which an important parameter λ (the image potential factor) is first introduced to describe the effective image potential. By regarding λ as the criterion, their energy-band structure can be identified: (a) λ = 1: metal; (b) 0.5 < λ < 1: n-type semiconductor; (c) 0 < λ < 0.5: p-type semiconductor. Moreover, this method can be utilized to qualitatively evaluate the doping-degree for a given semiconductor. We test numerically and experimentally a group of nanomaterial emitters and all results agree with our theoretical results very well, which suggests that our method based on FE measurements should be an ideal and powerful tool to fast ascertain the conduction-type of nanomaterials.

Agriculture and Climate Change in Global Scenarios: Why Don't the Models Agree

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

Nelson, Gerald; van der Mensbrugghe, Dominique; Ahammad, Helal

Agriculture is unique among economic sectors in the nature of impacts from climate change. The production activity that transforms inputs into agricultural outputs makes direct use of weather inputs. Previous studies of the impacts of climate change on agriculture have reported substantial differences in outcomes of key variables such as prices, production, and trade. These divergent outcomes arise from differences in model inputs and model specification. The goal of this paper is to review climate change results and underlying determinants from a model comparison exercise with 10 of the leading global economic models that include significant representation of agriculture. Bymore » providing common productivity drivers that include climate change effects, differences in model outcomes are reduced. All models show higher prices in 2050 because of negative productivity shocks from climate change. The magnitude of the price increases, and the adaptation responses, differ significantly across the various models. Substantial differences exist in the structural parameters affecting demand, area, and yield, and should be a topic for future research.« less

Spin-hall-active platinum thin films grown via atomic layer deposition

NASA Astrophysics Data System (ADS)

Schlitz, Richard; Amusan, Akinwumi Abimbola; Lammel, Michaela; Schlicht, Stefanie; Tynell, Tommi; Bachmann, Julien; Woltersdorf, Georg; Nielsch, Kornelius; Goennenwein, Sebastian T. B.; Thomas, Andy

2018-06-01

We study the magnetoresistance of yttrium iron garnet/Pt heterostructures in which the Pt layer was grown via atomic layer deposition (ALD). Magnetotransport experiments in three orthogonal rotation planes reveal the hallmark features of spin Hall magnetoresistance. To estimate the spin transport parameters, we compare the magnitude of the magnetoresistance in samples with different Pt thicknesses. We check the spin Hall angle and the spin diffusion length of the ALD Pt layers against the values reported for high-quality sputter-deposited Pt films. The spin diffusion length of 1.5 nm agrees well with that of platinum thin films reported in the literature, whereas the spin Hall magnetoresistance Δ ρ / ρ = 2.2 × 10 - 5 is approximately a factor of 20 smaller compared to that of our sputter-deposited films. Our results demonstrate that ALD allows fabricating spin-Hall-active Pt films of suitable quality for use in spin transport structures. This work provides the basis to establish conformal ALD coatings for arbitrary surface geometries with spin-Hall-active metals and could lead to 3D spintronic devices in the future.

Discrete element modeling of microstructure of nacre

NASA Astrophysics Data System (ADS)

Chandler, Mei Qiang; Cheng, Jing-Ru C.

2018-04-01

The microstructure of nacre consists of polygon-shaped aragonite mineral tablets bonded by very thin layers of organic materials and is organized in a brick-mortar morphology. In this research, the discrete element method was utilized to model this structure. The aragonite mineral tablets were modeled with three-dimensional polygon particles generated by the Voronoi tessellation method to represent the Voronoi-like patterns of mineral tablets assembly observed in experiments. The organic matrix was modeled with a group of spring elements. The constitutive relations of the spring elements were inspired from the experimental results of organic molecules from the literature. The mineral bridges were modeled with simple elastic bonds with the parameters based on experimental data from the literature. The bulk stress-strain responses from the models agreed well with experimental results. The model results show that the mineral bridges play important roles in providing the stiffness and yield strength for the nacre, while the organic matrix in providing the ductility for the nacre. This work demonstrated the suitability of particle methods for modeling microstructures of nacre.

Simulation of Bacillus subtilis biofilm growth on agar plate by diffusion-reaction based continuum model

NASA Astrophysics Data System (ADS)

Zhang, Xianlong; Wang, Xiaoling; Nie, Kai; Li, Mingpeng; Sun, Qingping

2016-08-01

Various species of bacteria form highly organized spatially-structured aggregates known as biofilms. To understand how microenvironments impact biofilm growth dynamics, we propose a diffusion-reaction continuum model to simulate the formation of Bacillus subtilis biofilm on an agar plate. The extended finite element method combined with level set method are employed to perform the simulation, numerical results show the quantitative relationship between colony morphologies and nutrient depletion over time. Considering that the production of polysaccharide in wild-type cells may enhance biofilm spreading on the agar plate, we inoculate mutant colony incapable of producing polysaccharide to verify our results. Predictions of the glutamate source biofilm’s shape parameters agree with the experimental mutant colony better than that of glycerol source biofilm, suggesting that glutamate is rate limiting nutrient for Bacillus subtilis biofilm growth on agar plate, and the diffusion-limited is a better description to the experiment. In addition, we find that the diffusion time scale is of the same magnitude as growth process, and the common-employed quasi-steady approximation is not applicable here.

Simulation of Bacillus subtilis biofilm growth on agar plate by diffusion-reaction based continuum model.

PubMed

Zhang, Xianlong; Wang, Xiaoling; Nie, Kai; Li, Mingpeng; Sun, Qingping

2016-07-19

Various species of bacteria form highly organized spatially-structured aggregates known as biofilms. To understand how microenvironments impact biofilm growth dynamics, we propose a diffusion-reaction continuum model to simulate the formation of Bacillus subtilis biofilm on an agar plate. The extended finite element method combined with level set method are employed to perform the simulation, numerical results show the quantitative relationship between colony morphologies and nutrient depletion over time. Considering that the production of polysaccharide in wild-type cells may enhance biofilm spreading on the agar plate, we inoculate mutant colony incapable of producing polysaccharide to verify our results. Predictions of the glutamate source biofilm's shape parameters agree with the experimental mutant colony better than that of glycerol source biofilm, suggesting that glutamate is rate limiting nutrient for Bacillus subtilis biofilm growth on agar plate, and the diffusion-limited is a better description to the experiment. In addition, we find that the diffusion time scale is of the same magnitude as growth process, and the common-employed quasi-steady approximation is not applicable here.

Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

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

Benjamin A. Frandsen; Brunelli, Michela; Page, Katharine

Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominatedmore » by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.« less

Static response of deformable microchannels

NASA Astrophysics Data System (ADS)

Christov, Ivan C.; Sidhore, Tanmay C.

2017-11-01

Microfluidic channels manufactured from PDMS are a key component of lab-on-a-chip devices. Experimentally, rectangular microchannels are found to deform into a non-rectangular cross-section due to fluid-structure interactions. Deformation affects the flow profile, which results in a nonlinear relationship between the volumetric flow rate and the pressure drop. We develop a framework, within the lubrication approximation (l >> w >> h), to self-consistently derive flow rate-pressure drop relations. Emphasis is placed on handling different types of elastic response: from pure plate-bending, to half-space deformation, to membrane stretching. The ``simplest'' model (Stokes flow in a 3D rectangular channel capped with a linearly elastic Kirchhoff-Love plate) agrees well with recent experiments. We also simulate the static response of such microfluidic channels under laminar flow conditions using ANSYSWorkbench. Simulations are calibrated using experimental flow rate-pressure drop data from the literature. The simulations provide highly resolved deformation profiles, which are difficult to measure experimentally. By comparing simulations, experiments and our theoretical models, we show good agreement in many flow/deformation regimes, without any fitting parameters.

Molecular dynamics simulations of aqueous solutions of ethanolamines.

PubMed

López-Rendón, Roberto; Mora, Marco A; Alejandre, José; Tuckerman, Mark E

2006-08-03

We report on molecular dynamics simulations performed at constant temperature and pressure to study ethanolamines as pure components and in aqueous solutions. A new geometric integration algorithm that preserves the correct phase space volume is employed to study molecules having up to three ethanol chains. The most stable geometry, rotational barriers, and atomic charges were obtained by ab initio calculations in the gas phase. The calculated dipole moments agree well with available experimental data. The most stable conformation, due to intramolecular hydrogen bonding interactions, has a ringlike structure in one of the ethanol chains, leading to high molecular stability. All molecular dynamics simulations were performed in the liquid phase. The interaction parameters are the same for the atoms in the ethanol chains, reducing the number of variables in the potential model. Intermolecular hydrogen bonding is also analyzed, and it is shown that water associates at low water mole fractions. The force field reproduced (within 1%) the experimental liquid densities at different temperatures of pure components and aqueous solutions at 313 K. The excess and partial molar volumes are analyzed as a function of ethanolamine concentration.

A simulation tool to study high-frequency chest compression energy transfer mechanisms and waveforms for pulmonary disease applications.

PubMed

O'Clock, George D; Lee, Yong Wan; Lee, Jongwon; Warwick, Warren J

2010-07-01

High-frequency chest compression (HFCC) can be used as a therapeutic intervention to assist in the transport and clearance of mucus and enhance water secretion for cystic fibrosis patients. An HFCC pump-vest and half chest-lung simulation, with 23 lung generations, has been developed using inertance, compliance, viscous friction relationships, and Newton's second law. The simulation has proven to be useful in studying the effects of parameter variations and nonlinear effects on HFCC system performance and pulmonary system response. The simulation also reveals HFCC waveform structure and intensity changes in various segments of the pulmonary system. The HFCC system simulation results agree with measurements, indicating that the HFCC energy transport mechanism involves a mechanically induced pulsation or vibration waveform with average velocities in the lung that are dependent upon small air displacements over large areas associated with the vest-chest interface. In combination with information from lung physiology, autopsies and a variety of other lung modeling efforts, the results of the simulation can reveal a number of therapeutic implications.

Evidence of a two-step process and pathway dependency in the thermodynamics of poly(diallyldimethylammonium chloride)/poly(sodium acrylate) complexation.

PubMed

Vitorazi, L; Ould-Moussa, N; Sekar, S; Fresnais, J; Loh, W; Chapel, J-P; Berret, J-F

2014-12-21

Recent studies have pointed out the importance of polyelectrolyte assembly in the elaboration of innovative nanomaterials. Beyond their structures, many important questions on the thermodynamics of association remain unanswered. Here, we investigate the complexation between poly(diallyldimethylammonium chloride) (PDADMAC) and poly(sodium acrylate) (PANa) chains using a combination of three techniques: isothermal titration calorimetry (ITC), static and dynamic light scattering and electrophoresis. Upon addition of PDADMAC to PANa or vice-versa, the results obtained by the different techniques agree well with each other, and reveal a two-step process. The primary process is the formation of highly charged polyelectrolyte complexes of size 100 nm. The secondary process is the transition towards a coacervate phase made of rich and poor polymer droplets. The binding isotherms measured are accounted for using a phenomenological model that provides the thermodynamic parameters for each reaction. Small positive enthalpies and large positive entropies consistent with a counterion release scenario are found throughout this study. Furthermore, this work stresses the importance of the underestimated formulation pathway or mixing order in polyelectrolyte complexation.

Verification of Anderson superexchange in MnO via magnetic pair distribution function analysis and ab initio theory

DOE PAGES

Benjamin A. Frandsen; Brunelli, Michela; Page, Katharine; ...

2016-05-11

Here, we present a temperature-dependent atomic and magnetic pair distribution function (PDF) analysis of neutron total scattering measurements of antiferromagnetic MnO, an archetypal strongly correlated transition-metal oxide. The known antiferromagnetic ground-state structure fits the low-temperature data closely with refined parameters that agree with conventional techniques, confirming the reliability of the newly developed magnetic PDF method. The measurements performed in the paramagnetic phase reveal significant short-range magnetic correlations on a ~1 nm length scale that differ substantially from the low-temperature long-range spin arrangement. Ab initio calculations using a self-interaction-corrected local spin density approximation of density functional theory predict magnetic interactions dominatedmore » by Anderson superexchange and reproduce the measured short-range magnetic correlations to a high degree of accuracy. Further calculations simulating an additional contribution from a direct exchange interaction show much worse agreement with the data. Furthermore, the Anderson superexchange model for MnO is thus verified by experimentation and confirmed by ab initio theory.« less

An Electromagnetic/Capacitive Composite Sensor for Testing of Thermal Barrier Coatings

PubMed Central

Ren, Yuan; Pan, Mengchun; Chen, Dixiang; Tian, Wugang

2018-01-01

Thermal barrier coatings (TBCs) can significantly reduce the operating temperature of the aeroengine turbine blade substrate, and their testing technology is very urgently demanded. Due to their complex multi-layer structure, it is hard to evaluate TBCs with a single function sensor. In this paper, an electromagnetic/capacitive composite sensor is proposed for the testing of thermal barrier coatings. The dielectric material is tested with planar capacitor, and the metallic material is tested with electromagnetic coils. Then, the comprehensive test and evaluation of thermal barrier coating system can be realized. The sensor is optimized by means of theoretical and simulation analysis, and the interaction between the planar capacitor and the electromagnetic coil is studied. The experimental system is built based on an impedance analyser and multiplex unit to evaluate the performance of the composite sensor. The transimpedances and capacitances are measured under different coating parameters, such as thickness and permittivity of top coating as well as bond layer conductivity. The experimental results agree with the simulation analysis, and the feasibility of the sensor is proved. PMID:29783746

Influence of anionic substitution on the electrolyte electroreflectance study of band edge transitions in single crystal Cu2ZnSn(SxSe1-x)4 solid solutions

NASA Astrophysics Data System (ADS)

Levcenco, S.; Dumcenco, D.; Wang, Y. P.; Huang, Y. S.; Ho, C. H.; Arushanov, E.; Tezlevan, V.; Tiong, K. K.

2012-06-01

Single crystals of Cu2ZnSn(SxSe1-x)4 (CZTSSe) solid solutions were grown by chemical vapor transport technique using iodine trichloride as a transport agent. As confirmed by X-ray investigations, the as-grown CZTSSe solid solutions are single phase and crystallized in kesterite structure. The lattice parameters of CZTSSe were determined and the S contents of the obtained crystals were estimated by Vegard's law. The composition dependent band gaps of CZTSSe solid solutions were studied by electrolyte electroreflectance (EER) measurements at room temperature. From a detailed lineshape fit of the EER spectra, the band gaps of CZTSSe were determined accurately and were found to decrease almost linearly with the increase of Se content, which agreed well with the recent theoretical first-principle calculations by S. Chen, A. Walsh, J.H. Yang, X.G. Gong, L. Sun, P. X. Yang, J.H. Chu, S.H. Wei, Phys. Rev. B 83 (2011) 125201 (5pp).

Comment on ``Size-dependent scaling of perpendicular exchange bias in magnetic nanostructures''

NASA Astrophysics Data System (ADS)

Baltz, V.; Bollero, A.; Rodmacq, B.; Dieny, B.; Sort, J.

2008-01-01

From results at one given temperature (300K) , Malinowski [Phys. Rev. B 75, 012413 (2007)] draw the conclusion that lateral confinement of ferromagnetic-antiferromagnetic exchange-biased structures does not enhance thermally activated unpinning of the antiferromagnetic spins, which would thus contrast with a recent report [Phys. Rev. Lett. 94, 117201 (2005)], as explicitly mentioned in their manuscript. In this Comment, we discuss why such a conclusion might need revision above a “crossover temperature,” as evidenced in the literature. The value of such a crossover temperature certainly depends on the magnetic parameters of each system studied, e.g., anisotropy and exchange stiffness. From the above reasons, and contrary to the statement of Malinowski , we rather think that their results might well agree with the report to which they refer to. In our Comment we notably aim at complementing the conclusion of Malinowski by explaining why some differences between the two studies are observed at one given temperature, and why it might be expected to observe similar trends over a whole range of temperatures.

Subsurface Structure in the Martian Polar Layered Deposits: The Deep Space 2 Impact Accelerometry Experiment

NASA Technical Reports Server (NTRS)

Moersch, J. E.; Lorenz, R. D.

1998-01-01

While primarily a technology demonstration mission, the New Millenium Mars Microprobes (also known as Deep Space 2, or simply DS2)will also provide the first in situ science measurements of the martian subsurface. The DS2 impact accelerometry experiment will provide both engineering data about the depth of probe emplacement and science data about the physical nature of the subsurface at the probes' landing sites. Little is known about the detailed physical properties or small-scale vertical structure of the subsurface at the DS2 landing site in the southern martian polar layered deposits. Imaging data from the Viking Orbiters and Mars Global Surveyor reveal alternating bands of light and dark material in this region with thicknesses at least as small as the limit of resolution, about 10 m. The overall composition of these layers is poorly constrained, but generally thought to be a mixture of dust and ice with the layers being caused by variations in the dust/ice ratio, or perhaps by dust deposits of different densities. Low thermal inertias in the region suggest that the top few centimeters of the surface are composed of a mantling of fine-grained dust. However, 3.5-cm radar returns indicate that the maximum depth of this dust is not greater than a few tens of centimeters. Thermal models generally agree that, while the layered deposits do provide a potential near-surface reservoir for ice, the uppermost few centimeters to meters in these regions are likely to be ice-free because of sublimation losses. Finally, while it is generally agreed that the layered deposits are the product of variations in the martian climate, no direct correlation has been made between band sequences and specific climate changes. Our intention is to shed light on some of these questions about the martian polar layered deposits by using the DS2 accelerometry experiment to determine the physical nature of the layered deposits, and to detect the presence of any subsurface layering of dust, ice, and/or rock. In the process, we will also determine the final resting depth of the two microprobes, an important parameter in the interpretation of other DS2 experiments.

Digital Libraries and the Continuum of Scholarly Communication.

ERIC Educational Resources Information Center

Borgman, Christine L.

2000-01-01

Explores the relationship between scholarly communication, an established research area receiving renewed interest, and digital libraries, a relatively new area of research. Stakeholders agree that the relationship structure inherent in scholarship has become unbalanced with the advent of electronic publishing, digital libraries, computer…

Deriving aerosol parameters from in-situ spectrometer measurements for validation of remote sensing products

NASA Astrophysics Data System (ADS)

Riedel, Sebastian; Janas, Joanna; Gege, Peter; Oppelt, Natascha

2017-10-01

Uncertainties of aerosol parameters are the limiting factor for atmospheric correction over inland and coastal waters. For validating remote sensing products from these optically complex and spatially inhomogeneous waters the spatial resolution of automated sun photometer networks like AERONET is too coarse and additional measurements on the test site are required. We have developed a method which allows the derivation of aerosol parameters from measurements with any spectrometer with suitable spectral range and resolution. This method uses a pair of downwelling irradiance and sky radiance measurements for the extraction of the turbidity coefficient and aerosol Ångström exponent. The data can be acquired fast and reliable at almost any place during a wide range of weather conditions. A comparison to aerosol parameters measured with a Cimel sun photometer provided by AERONET shows a reasonable agreement for the Ångström exponent. The turbidity coefficient did not agree well with AERONET values due to fit ambiguities, indicating that future research should focus on methods to handle parameter correlations within the underlying model.

Measurement of drill grinding parameters using laser sensor

NASA Astrophysics Data System (ADS)

Yanping, Peng; Kumehara, Hiroyuki; Wei, Zhang; Nomura, Takashi

2005-12-01

To measure the grinding parameters and geometry parameters accurately for a drill point is essential to its design and reconditioning. In recent years, a number of non-contact coordinate measuring apparatuses, using CCD camera or laser sensors, are developed. But, a lot work is to be done for further improvement. This paper reports another kind of laser coordinate meter. As an example of its application, the method for geometry inspection of the drill flank surface is detailed. Measured data from laser scanning on the flank surface around some points with several 2-dimensional curves are analyzed with mathematical procedure. If one of these curves turns to be a straight line, it must be the generatrix of the grinding cone. Thus, the grinding parameters are determined by a set of three generatrices. Then, the measurement method and data processing procedure are proposed. Its validity is assessed by measuring a sample with given parameters. The point geometry measured agrees well with the known values. In comparison with other methods in the published literature, it is simpler in computation and more accurate in results.

Unraveling the polymorphism of [(p-cymene)Ru(κN-INA)Cl₂] through dispersion-corrected DFT and NMR GIPAW calculations.

PubMed

Presti, Davide; Pedone, Alfonso; Menziani, Maria Cristina

2014-08-04

The structural and (13)C/(1)H NMR parameters of the four crystal forms (1α, 1·H2O, 1β, and 1γ) of the solid wheel-and-axle (WAA) metal-organic compound [(p-cymene)Ru(κN-INA)Cl2] have been studied by means of periodic DFT calculations. The quality of the results obtained strongly depends on a correct description of long-range interactions; thus, in the geometry refinement protocol used, the pure DFT functionals need to be coupled with a dispersion-correction term (B3LYP-D2, B3LYP-D*). The solid-state (13)C/(1)H NMR δ(iso) parameters and (13)C MAS NMR spectra, calculated by means of the PBE-GIPAW method, agree well with the experimental data for the four crystal forms (mean absolute deviations of the (13)C and (1)H δ(iso) data values lie in the ranges 1.3-2.9 and 0.3-1.0 ppm, respectively). In this context, some revisions in the experimental assignment of the (13)C/(1)H NMR δ(iso) parameters of the 1·H2O, 1β, and 1γ crystal forms can be suggested. The mismatch in the assignment seems to be due to the rotation of the -COOH moiety, which occurs at the 1α-1·H2O transition and was not considered in the experiments. Finally, the results obtained suggest the presence of two COOH···Cl hydrogen bonds of comparable strength established by the two molecules in the asymmetric unit of the 1γ polymorph, in partial disagreement with previous findings.

Influence of the plasma environment on atomic structure using an ion-sphere model

NASA Astrophysics Data System (ADS)

Belkhiri, Madeny; Fontes, Christopher J.; Poirier, Michel

2015-09-01

Plasma environment effects on atomic structure are analyzed using various atomic structure codes. To monitor the effect of high free-electron density or low temperatures, Fermi-Dirac and Maxwell-Boltzmann statistics are compared. After a discussion of the implementation of the Fermi-Dirac approach within the ion-sphere model, several applications are considered. In order to check the consistency of the modifications brought here to extant codes, calculations have been performed using the Los Alamos Cowan Atomic Structure (cats) code in its Hartree-Fock or Hartree-Fock-Slater form and the parametric potential Flexible Atomic Code (fac). The ground-state energy shifts due to the plasma effects for the six most ionized aluminum ions have been calculated using the fac and cats codes and fairly agree. For the intercombination resonance line in Fe22 +, the plasma effect within the uniform electron gas model results in a positive shift that agrees with the multiconfiguration Dirac-Fock value of B. Saha and S. Fritzsche [J. Phys. B 40, 259 (2007), 10.1088/0953-4075/40/2/002]. Last, the present model is compared to experimental data in titanium measured on the terawatt Astra facility and provides values for electron temperature and density in agreement with the maria code.

Reconstruction of Orion Engineering Development Unit (EDU) Parachute Inflation Loads

NASA Technical Reports Server (NTRS)

Ray, Eric S.

2013-01-01

The process of reconstructing inflation loads of Capsule Parachute Assembly System (CPAS) has been updated as the program transitioned to testing Engineering Development Unit (EDU) hardware. The equations used to reduce the test data have been re-derived based on the same physical assumptions made by simulations. Due to instrumentation challenges, individual parachute loads are determined from complementary accelerometer and load cell measurements. Cluster inflations are now simulated by modeling each parachute individually to better represent different inflation times and non-synchronous disreefing. The reconstruction procedure is tailored to either infinite mass or finite mass events based on measurable characteristics from the test data. Inflation parameters are determined from an automated optimization routine to reduce subjectivity. Infinite mass inflation parameters have been re-defined to avoid unrealistic interactions in Monte Carlo simulations. Sample cases demonstrate how best-fit inflation parameters are used to generate simulated drag areas and loads which favorably agree with test data.

The ferromagnetic-spin glass transition in PdMn alloys: symmetry breaking of ferromagnetism and spin glass studied by a multicanonical method.

PubMed

Kato, Tomohiko; Saita, Takahiro

2011-03-16

The magnetism of Pd(1-x)Mn(x) is investigated theoretically. A localized spin model for Mn spins that interact with short-range antiferromagnetic interactions and long-range ferromagnetic interactions via itinerant d electrons is set up, with no adjustable parameters. A multicanonical Monte Carlo simulation, combined with a procedure of symmetry breaking, is employed to discriminate between the ferromagnetic and spin glass orders. The transition temperature and the low-temperature phase are determined from the temperature variation of the specific heat and the probability distributions of the ferromagnetic order parameter and the spin glass order parameter at different concentrations. The calculation results reveal that only the ferromagnetic phase exists at x < 0.02, that only the spin glass phase exists at x > 0.04, and that the two phases coexist at intermediate concentrations. This result agrees semi-quantitatively with experimental results.

Frictional sliding inclusions

NASA Astrophysics Data System (ADS)

Huang, Jin H.; Furuhashi, R.; Mura, T.

1993-02-01

S OLUTIONS ARE presented in closed form by using an averaging method for inclusions sliding along an interface due to uniform eigenstrains precribed in the inclusions. The associated stress fields are also analytically determined. A parameter s is introduced to indicate the relative magnitude of sliding compared with the extreme cases of perfect bonding and perfect sliding. When the parameter s becomes zero, the present solution coincides with Eshelby's solution which is the perfectly bonded case. In contrast, when the parameter s is unity, the solution agrees with Volterra's solution (M URA and F URUHASHI, 1984, J. appl. Mech.51, 308] for the perfect sliding case. Because of non-uniform elastic fields caused by sliding along the interface, the well-known Eshelby tensor is modified for the sliding inclusions. Moreover, based on the Mori-Tanaka theory (M ORI and T ANAKA, 1973, Acta Metall.21, 571), an overall stress-strain relation is established to characterize the sliding effect on the overall elastic moduli.

Accurate acoustic power measurement for low-intensity focused ultrasound using focal axial vibration velocity

NASA Astrophysics Data System (ADS)

Tao, Chenyang; Guo, Gepu; Ma, Qingyu; Tu, Juan; Zhang, Dong; Hu, Jimin

2017-07-01

Low-intensity focused ultrasound is a form of therapy that can have reversible acoustothermal effects on biological tissue, depending on the exposure parameters. The acoustic power (AP) should be chosen with caution for the sake of safety. To recover the energy of counteracted radial vibrations at the focal point, an accurate AP measurement method using the focal axial vibration velocity (FAVV) is proposed in explicit formulae and is demonstrated experimentally using a laser vibrometer. The experimental APs for two transducers agree well with theoretical calculations and numerical simulations, showing that AP is proportional to the square of the FAVV, with a fixed power gain determined by the physical parameters of the transducers. The favorable results suggest that the FAVV can be used as a valuable parameter for non-contact AP measurement, providing a new strategy for accurate power control for low-intensity focused ultrasound in biomedical engineering.

Theoretical analysis of ozone generation by pulsed dielectric barrier discharge in oxygen

NASA Astrophysics Data System (ADS)

Wei, L. S.; Zhou, J. H.; Wang, Z. H.; Cen, K. F.

2007-08-01

The use of very short high-voltage pulses combined with a dielectric layer results in high-energy electrons that dissociate oxygen molecules into atoms, which are a prerequisite for the subsequent production of ozone by collisions with oxygen molecules and third particles. The production of ozone depends on both the electrical and the physical parameters. For ozone generation by pulsed dielectric barrier discharge in oxygen, a mathematical model, which describes the relation between ozone concentration and these parameters that are of importance in its design, is developed according to dimensional analysis theory. A formula considering the ozone destruction factor is derived for predicting the characteristics of the ozone generation, within the range of the corona inception voltage to the gap breakdown voltage. The trend showing the dependence of the concentration of ozone in oxygen on these parameters generally agrees with the experimental results, thus confirming the validity of the mathematical model.

Progress Towards Spectroscopic Diagnostics of Plasma Parameters and Neutral Dynamics in Helicon Plasmas

NASA Astrophysics Data System (ADS)

Green, Jonathan; Schmitz, Oliver; Severn, Greg; van Ruremonde, Lars; Winters, Victoria

2017-10-01

The MARIA device at the UW-Madison is used primarily to investigate the dynamics and fueling of neutral particles in helicon discharges. A new systematic method is in development to measure key plasma and neutral particle parameters by spectroscopic methods. The setup relies on spectroscopic line ratios for investigating basic plasma parameters and extrapolation to other states using a collisional radiative model. Active pumping using a Nd:YAG pumped dye laser is used to benchmark and correct the underlying atomic data for the collisional radiative model. First results show a matching linear dependence between electron density and laser induced fluorescence on the magnetic field above 500G. This linear dependence agrees with the helicon dispersion relation and implies MARIA can reliably support the helicon mode and support future measurements. This work was funded by the NSF CAREER award PHY-1455210.

Evaluating the use of electronegativity in band alignment models through the experimental slope parameter of lanthanum aluminate heterostructures

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

Liu, Z. Q.; Chim, W. K.; Chiam, S. Y

2011-11-01

In this work, photoelectron spectroscopy is used to characterize the band alignment of lanthanum aluminate heterostructures which possess a wide range of potential applications. It is found that our experimental slope parameter agrees with theory using the metal-induced gap states model while the interface induced gap states (IFIGS) model yields unsatisfactory results. We show that this discrepancy can be attributed to the correlation between the dielectric work function and the electronegativity in the IFIGS model. It is found that the original trend, as established largely by metals, may not be accurate for larger band gap materials. By using a newmore » correlation, our experimental data shows good agreement of the slope parameter using the IFIGS model. This correlation, therefore, plays a crucial role in heterostructures involving wider bandgap materials for accurate band alignment prediction using the IFIGS model.« less

Statistics of equivalent width data and new oscillator strengths for Si II, Fe II, and Mn II. [in interstellar medium

NASA Technical Reports Server (NTRS)

Van Buren, Dave

1986-01-01

Equivalent width data from Copernicus and IUE appear to have an exponential, rather than a Gaussian distribution of errors. This is probably because there is one dominant source of error: the assignment of the background continuum shape. The maximum likelihood method of parameter estimation is presented for the case of exponential statistics, in enough generality for application to many problems. The method is applied to global fitting of Si II, Fe II, and Mn II oscillator strengths and interstellar gas parameters along many lines of sight. The new values agree in general with previous determinations but are usually much more tightly constrained. Finally, it is shown that care must be taken in deriving acceptable regions of parameter space because the probability contours are not generally ellipses whose axes are parallel to the coordinate axes.

Annealed Importance Sampling for Neural Mass Models

PubMed Central

Penny, Will; Sengupta, Biswa

2016-01-01

Neural Mass Models provide a compact description of the dynamical activity of cell populations in neocortical regions. Moreover, models of regional activity can be connected together into networks, and inferences made about the strength of connections, using M/EEG data and Bayesian inference. To date, however, Bayesian methods have been largely restricted to the Variational Laplace (VL) algorithm which assumes that the posterior distribution is Gaussian and finds model parameters that are only locally optimal. This paper explores the use of Annealed Importance Sampling (AIS) to address these restrictions. We implement AIS using proposals derived from Langevin Monte Carlo (LMC) which uses local gradient and curvature information for efficient exploration of parameter space. In terms of the estimation of Bayes factors, VL and AIS agree about which model is best but report different degrees of belief. Additionally, AIS finds better model parameters and we find evidence of non-Gaussianity in their posterior distribution. PMID:26942606

A Parameter-Free Semilocal Exchange Energy Functional for Two-Dimensional Quantum Systems.

PubMed

Patra, Abhilash; Jana, Subrata; Samal, Prasanjit

2018-04-05

The method of constructing semilocal density functional for exchange in two dimensions using one of the premier approaches, i.e., density matrix expansion, is revisited, and an accurate functional is constructed. The form of the functional is quite simple and includes no adjustable semiempirical parameters. In it, the kinetic energy dependent momentum is used to compensate nonlocal effects of the system. The functional is then examined by considering the very well-known semiconductor quantum dot systems. And despite its very simple form, the results obtained for quantum dots containing a higher number of electrons agrees pretty well with that of the standard exact exchange theory. Some of the desired properties relevant for the two-dimensional exchange functional and the lower bound associated with it are also discussed. It is observed that the above parameter-free semilocal exchange functional satisfies most of the discussed conditions.

Demonstration of Orbit Determination for the Lunar Reconnaissance Orbiter Using One-Way Laser Ranging Data

NASA Technical Reports Server (NTRS)

Bauer, S.; Hussmann, H.; Oberst, J.; Dirkx, D.; Mao, D.; Neumann, G. A.; Mazarico, E.; Torrence, M. H.; McGarry, J. F.; Smith, D. E.;

Appraising the capability of a land biosphere model as a tool in modelling land surface interactions: results from its validation at selected European ecosystems

NASA Astrophysics Data System (ADS)

North, M. R.; Petropoulos, G. P.; Ireland, G.; McCalmont, J. P.

2015-02-01

In this present study the ability of the SimSphere Soil Vegetation Atmosphere Transfer (SVAT) model in estimating key parameters characterising land surface interactions was evaluated. Specifically, SimSphere's performance in predicting Net Radiation (Rnet), Latent Heat (LE), Sensible Heat (H) and Air Temperature (Tair) at 1.3 and 50 m was examined. Model simulations were validated by ground-based measurements of the corresponding parameters for a total of 70 days of the year 2011 from 7 CarboEurope network sites. These included a variety of biomes, environmental and climatic conditions in the models evaluation. Overall, model performance can largely be described as satisfactory for most of the experimental sites and evaluated parameters. For all model parameters compared, predicted H fluxes consistently obtained the highest agreement to the in-situ data in all ecosystems, with an average RMSD of 55.36 W m-2. LE fluxes and Rnet also agreed well with the in-situ data with RSMDs of 62.75 and 64.65 W m-2 respectively. A good agreement between modelled and measured LE and H fluxes was found, especially for smoothed daily flux trends. For both Tair 1.3 m and Tair 50 m a mean RMSD of 4.14 and 3.54 °C was reported respectively. This work presents the first all-inclusive evaluation of SimSphere, particularly so in a European setting. Results of this study contribute decisively towards obtaining a better understanding of the model's structure and its correspondence to the real world system. Findings also further establish the model's capability as a useful teaching and research tool in modelling Earth's land surface interactions. This is of considerable importance in the light of the rapidly expanding use of the model worldwide, including ongoing research by various Space Agencies examining its synergistic use with Earth Observation data towards the development of operational products at a global scale.

Multifractal evaluation of simulated precipitation intensities from the COSMO NWP model

NASA Astrophysics Data System (ADS)

Wolfensberger, Daniel; Gires, Auguste; Tchiguirinskaia, Ioulia; Schertzer, Daniel; Berne, Alexis

2017-12-01

The framework of universal multifractals (UM) characterizes the spatio-temporal variability in geophysical data over a wide range of scales with only a limited number of scale-invariant parameters. This work aims to clarify the link between multifractals (MFs) and more conventional weather descriptors and to show how they can be used to perform a multi-scale evaluation of model data. The first part of this work focuses on a MF analysis of the climatology of precipitation intensities simulated by the COSMO numerical weather prediction model. Analysis of the spatial structure of the MF parameters, and their correlations with external meteorological and topographical descriptors, reveals that simulated precipitation tends to be smoother at higher altitudes, and that the mean intermittency is mostly influenced by the latitude. A hierarchical clustering was performed on the external descriptors, yielding three different clusters, which correspond roughly to Alpine/continental, Mediterranean and temperate regions. Distributions of MF parameters within these three clusters are shown to be statistically significantly different, indicating that the MF signature of rain is indeed geographically dependent. The second part of this work is event-based and focuses on the smaller scales. The MF parameters of precipitation intensities at the ground are compared with those obtained from the Swiss radar composite during three events corresponding to typical synoptic conditions over Switzerland. The results of this analysis show that the COSMO simulations exhibit spatial scaling breaks that are not present in the radar data, indicating that the model is not able to simulate the observed variability at all scales. A comparison of the operational one-moment microphysical parameterization scheme of COSMO with a more advanced two-moment scheme reveals that, while no scheme systematically outperforms the other, the two-moment scheme tends to produce larger extreme values and more discontinuous precipitation fields, which agree better with the radar composite.

Origin and Ion Charge State Evolution of Solar Wind Transients 4 - 7 August 2011

NASA Astrophysics Data System (ADS)

Rodkin, Denis; Goryaev, Farid; Pagano, Paolo; Gibb, Gordon; Slemzin, Vladimir; Shugay, Yulia; Veselovsky, Igor; Mackay, Duncan

2017-04-01

Identification of transients and their origins on the Sun is one of the most important problems of the space weather forecasting. In our work, we present a case study of the complex event consisting of several solar wind transients detected by ACE on 4 - 7 August 2011, that caused a geomagnetic storm with Dst= - 110 nT. The supposed coronal sources - three flares and coronal mass ejections (CMEs) occurred on 2 - 4 August 2011 in the active region AR 11261. To investigate the solar origins and formation of these transients, we studied kinematic and thermodynamic properties of expanding coronal structures using the SDO/AIA EUV images and the differential emission measure (DEM) diagnostics. The Helioseismic and Magnetic Imager (HMI) magnetic field maps were used as the input data for the 3D numerical model to describe the flux rope ejection. We characterize the early phase of the flux rope ejection in the corona, where the usual three-component CME structure formed. The flux rope ejected with the speed about 200 km/s to the height of 0.25 Rsun. The kinematics of the modeled CME front well agrees with the STEREO EUV measurements. Using the results of the plasma diagnostics and MHD modeling, we calculated the ion charge ratios of carbon and oxygen as well as the mean charge state of iron ions of the 2 August 2011 CME taking into account the processes of heating, cooling, expansion, ionization and recombination of the moving plasma in the corona up to the freeze-in region. We estimated a probable heating rate of the CME plasma in the low corona by matching the calculated ion composition parameters of the CME with that measured in-situ parameters of the solar wind transients. We also consider the similarities and discrepancies between the results of the MHD simulation and the observation of the event. Our results show that analysis of the ion composition of CMEs enables to disclose a relationship between parameters of the solar wind transients and properties of their solar origins, which opens new possibilities to validate and improve the solar wind forecasting models.

Maintenance of Genetic Variation with a Frequency-Dependent Selection Model as Compared to the Overdominant Model

PubMed Central

Hedrick, Philip W.

1972-01-01

A frequency-dependent selection model proposed by Huang, Singh and Kojima (1971) was found to be more effective at maintaining genetic variation in a finite population than the overdominant model. The fourth moment parameter of the distribution of unfixed states showed that there was a more platykurtic distribution for the frequency-dependent model. This agreed well with the expected gene frequency change found for an infinite population. PMID:4652882

Monte Carlo dose calculations of beta-emitting sources for intravascular brachytherapy: a comparison between EGS4, EGSnrc, and MCNP.

PubMed

Wang, R; Li, X A

2001-02-01

The dose parameters for the beta-particle emitting 90Sr/90Y source for intravascular brachytherapy (IVBT) have been calculated by different investigators. At a distant distance from the source, noticeable differences are seen in these parameters calculated using different Monte Carlo codes. The purpose of this work is to quantify as well as to understand these differences. We have compared a series of calculations using an EGS4, an EGSnrc, and the MCNP Monte Carlo codes. Data calculated and compared include the depth dose curve for a broad parallel beam of electrons, and radial dose distributions for point electron sources (monoenergetic or polyenergetic) and for a real 90Sr/90Y source. For the 90Sr/90Y source, the doses at the reference position (2 mm radial distance) calculated by the three code agree within 2%. However, the differences between the dose calculated by the three codes can be over 20% in the radial distance range interested in IVBT. The difference increases with radial distance from source, and reaches 30% at the tail of dose curve. These differences may be partially attributed to the different multiple scattering theories and Monte Carlo models for electron transport adopted in these three codes. Doses calculated by the EGSnrc code are more accurate than those by the EGS4. The two calculations agree within 5% for radial distance <6 mm.

The use of wireless laptop computers for computer-assisted learning in pharmacokinetics.

PubMed

Munar, Myrna Y; Singh, Harleen; Belle, Donna; Brackett, Carolyn C; Earle, Sandra B

2006-02-15

To implement computer-assisted learning workshops into pharmacokinetics courses in a doctor of pharmacy (PharmD) program. Workshops were designed for students to utilize computer software programs on laptop computers to build pharmacokinetic models to predict drug concentrations resulting from various dosage regimens. In addition, students were able to visualize through graphing programs how altering different parameters changed drug concentration-time curves. Surveys were conducted to measure students' attitudes toward computer technology before and after implementation. Finally, traditional examinations were used to evaluate student learning. Doctor of pharmacy students responded favorably to the use of wireless laptop computers in problem-based pharmacokinetic workshops. Eighty-eight percent (n = 61/69) and 82% (n = 55/67) of PharmD students completed surveys before and after computer implementation, respectively. Prior to implementation, 95% of students agreed that computers would enhance learning in pharmacokinetics. After implementation, 98% of students strongly agreed (p < 0.05) that computers enhanced learning. Examination results were significantly higher after computer implementation (89% with computers vs. 84% without computers; p = 0.01). Implementation of wireless laptop computers in a pharmacokinetic course enabled students to construct their own pharmacokinetic models that could respond to changing parameters. Students had greater comprehension and were better able to interpret results and provide appropriate recommendations. Computer-assisted pharmacokinetic techniques can be powerful tools when making decisions about drug therapy.

The Use of Wireless Laptop Computers for Computer-Assisted Learning in Pharmacokinetics

PubMed Central

Munar, Myrna Y.; Singh, Harleen; Belle, Donna; Brackett, Carolyn C.; Earle, Sandra B.

2006-01-01

Objective To implement computer-assisted learning workshops into pharmacokinetics courses in a doctor of pharmacy (PharmD) program. Design Workshops were designed for students to utilize computer software programs on laptop computers to build pharmacokinetic models to predict drug concentrations resulting from various dosage regimens. In addition, students were able to visualize through graphing programs how altering different parameters changed drug concentration-time curves. Surveys were conducted to measure students’ attitudes toward computer technology before and after implementation. Finally, traditional examinations were used to evaluate student learning. Assessment Doctor of pharmacy students responded favorably to the use of wireless laptop computers in problem-based pharmacokinetic workshops. Eighty-eight percent (n = 61/69) and 82% (n = 55/67) of PharmD students completed surveys before and after computer implementation, respectively. Prior to implementation, 95% of students agreed that computers would enhance learning in pharmacokinetics. After implementation, 98% of students strongly agreed (p < 0.05) that computers enhanced learning. Examination results were significantly higher after computer implementation (89% with computers vs. 84% without computers; p = 0.01). Conclusion Implementation of wireless laptop computers in a pharmacokinetic course enabled students to construct their own pharmacokinetic models that could respond to changing parameters. Students had greater comprehension and were better able to interpret results and provide appropriate recommendations. Computer-assisted pharmacokinetic techniques can be powerful tools when making decisions about drug therapy. PMID:17136147

Assessment: The Alternative

ERIC Educational Resources Information Center

FORUM: for promoting 3-19 comprehensive education, 2017

2017-01-01

This position statement presents a summative argument against current structures and practices of assessment in England's primary schools, and some key principles for its replacement. The text was agreed by More Than A Score, a broad coalition of professional, curriculum, research and campaigning organisations opposed to the current assessment…

24 CFR 904.107 - Responsibilities of homebuyer.

Code of Federal Regulations, 2011 CFR

2011-04-01

... maintaining the common areas and property, including fixtures and equipment, in good condition and appearance... includes the work (labor and materials) of keeping the dwelling structure, grounds and equipment in good... common areas and property. (d) Inspections. A homebuyer shall agree to permit officials, employees, or...

Rejoinder to Leibert

ERIC Educational Resources Information Center

Hansen, James T.

2012-01-01

Leibert (2012) argues that economic and policy interests have caused counseling culture to be structured according to the values of traditional scientific ideology. He proposes that a postpositivist paradigm would move counseling beyond the restrictive ideological boundaries of positivism. Although the author agrees with many of Leibert's points,…

77 FR 37770 - Airworthiness Directives; The Boeing Company Airplanes

Federal Register 2010, 2011, 2012, 2013, 2014

2012-06-25

... repetitive inspections for cracking, corrosion damage, and any other irregularity of the lower main sill... 3187). That NPRM proposed to require repetitive inspections for cracking, corrosion damage, and any... agree that clarification is needed. Other ADs require inspections of certain structure covered by this...

Modeling ramp-hold indentation measurements based on Kelvin-Voigt fractional derivative model

NASA Astrophysics Data System (ADS)

Zhang, Hongmei; zhe Zhang, Qing; Ruan, Litao; Duan, Junbo; Wan, Mingxi; Insana, Michael F.

2018-03-01

Interpretation of experimental data from micro- and nano-scale indentation testing is highly dependent on the constitutive model selected to relate measurements to mechanical properties. The Kelvin-Voigt fractional derivative model (KVFD) offers a compact set of viscoelastic features appropriate for characterizing soft biological materials. This paper provides a set of KVFD solutions for converting indentation testing data acquired for different geometries and scales into viscoelastic properties of soft materials. These solutions, which are mostly in closed-form, apply to ramp-hold relaxation, load-unload and ramp-load creep-testing protocols. We report on applications of these model solutions to macro- and nano-indentation testing of hydrogels, gastric cancer cells and ex vivo breast tissue samples using an atomic force microscope (AFM). We also applied KVFD models to clinical ultrasonic breast data using a compression plate as required for elasticity imaging. Together the results show that KVFD models fit a broad range of experimental data with a correlation coefficient typically R 2  >  0.99. For hydrogel samples, estimation of KVFD model parameters from test data using spherical indentation versus plate compression as well as ramp relaxation versus load-unload compression all agree within one standard deviation. Results from measurements made using macro- and nano-scale indentation agree in trend. For gastric cell and ex vivo breast tissue measurements, KVFD moduli are, respectively, 1/3-1/2 and 1/6 of the elasticity modulus found from the Sneddon model. In vivo breast tissue measurements yield model parameters consistent with literature results. The consistency of results found for a broad range of experimental parameters suggest the KVFD model is a reliable tool for exploring intrinsic features of the cell/tissue microenvironments.

International survey among orthopaedic trauma surgeons: Lack of a definition of fracture-related infection.

PubMed

Morgenstern, M; Moriarty, T F; Kuehl, R; Richards, R G; McNally, M A; Verhofstad, M H J; Borens, O; Zalavras, C; Raschke, M; Kates, S L; Metsemakers, W J

2018-03-01

Fracture-related infection (FRI) is one of the most challenging musculoskeletal complications in orthopaedic-trauma surgery. Although the orthopaedic community has developed and adopted a consensus definition of prosthetic joint infections (PJI), it still remains unclear how the trauma surgery community defines FRI in daily clinical practice or in performing clinical research studies. The central aim of this study was to survey the opinions of a global network of trauma surgeons on the definitions and criteria they routinely use, and their opinion on the need for a unified definition of FRI. The secondary aims were to survey their opinion on the utility of currently used definitions that may be at least partially applicable for FRI, and finally their opinion on the important clinical parameters that should be considered as diagnostic criteria for FRI. An 11-item questionnaire was developed to cover the above-mentioned aims. The questionnaire was administered by SurveyMonkey and was sent via blast email to all registered users of AO Trauma (Davos, Switzerland). Out of the 26'563 recipients who opened the email, 2'327 (8.8%) completed the questionnaire. Nearly 90% of respondents agreed that a consensus-derived definition for FRI is required and 66% of the surgeons also agreed that PJI and FRI are not equal with respect to diagnosis, treatment and outcome. Furthermore, "positive cultures from microbiology testing", "elevation of CRP", "purulent drainage" and "local clinical signs of infection" were voted the most important diagnostic parameters for FRI. This international survey infers the need for a consensus definition of FRI and provides insight into the clinical parameters seen by an international community of trauma surgeons as being critical for defining FRI. Copyright © 2018 Elsevier Ltd. All rights reserved.

Pickup Protons: Comparisons using the Three-Dimensional MHD HHMS-PI model and Ulysses SWICS Measurements

NASA Technical Reports Server (NTRS)

Intriligator, Devrie S.; Detman, Thomas; Gloecker, George; Gloeckler, Christine; Dryer, Murray; Sun, Wei; Intriligator, James; Deehr, Charles

2012-01-01

We report the first comparisons of pickup proton simulation results with in situ measurements of pickup protons obtained by the SWICS instrument on Ulysses. Simulations were run using the three dimensional (3D) time-dependent Hybrid Heliospheric Modeling System with Pickup Protons (HHMS-PI). HHMS-PI is an MHD solar wind model, expanded to include the basic physics of pickup protons from neutral hydrogen that drifts into the heliosphere from the local interstellar medium. We use the same model and input data developed by Detman et al. (2011) to now investigate the pickup protons. The simulated interval of 82 days in 2003 2004, includes both quiet solar wind (SW) and also the October November 2003 solar events (the Halloween 2003 solar storms). The HHMS-PI pickup proton simulations generally agree with the SWICS measurements and the HHMS-PI simulated solar wind generally agrees with SWOOPS (also on Ulysses) measurements. Many specific features in the observations are well represented by the model. We simulated twenty specific solar events associated with the Halloween 2003 storm. We give the specific values of the solar input parameters for the HHMS-PI simulations that provide the best combined agreement in the times of arrival of the solar-generated shocks at both ACE and Ulysses. We show graphical comparisons of simulated and observed parameters, and we give quantitative measures of the agreement of simulated with observed parameters. We suggest that some of the variations in the pickup proton density during the Halloween 2003 solar events may be attributed to depletion of the inflowing local interstellar medium (LISM) neutral hydrogen (H) caused by its increased conversion to pickup protons in the immediately preceding shock.

Implementation of the vortex force formalism in the coupled ocean-atmosphere-wave-sediment transport (COAWST) modeling system for inner shelf and surf zone applications

NASA Astrophysics Data System (ADS)

Kumar, Nirnimesh; Voulgaris, George; Warner, John C.; Olabarrieta, Maitane

The coupled ocean-atmosphere-wave-sediment transport modeling system (COAWST) enables simulations that integrate oceanic, atmospheric, wave and morphological processes in the coastal ocean. Within the modeling system, the three-dimensional ocean circulation module (ROMS) is coupled with the wave generation and propagation model (SWAN) to allow full integration of the effect of waves on circulation and vice versa. The existing wave-current coupling component utilizes a depth dependent radiation stress approach. In here we present a new approach that uses the vortex force formalism. The formulation adopted and the various parameterizations used in the model as well as their numerical implementation are presented in detail. The performance of the new system is examined through the presentation of four test cases. These include obliquely incident waves on a synthetic planar beach and a natural barred beach (DUCK' 94); normal incident waves on a nearshore barred morphology with rip channels; and wave-induced mean flows outside the surf zone at the Martha's Vineyard Coastal Observatory (MVCO). Model results from the planar beach case show good agreement with depth-averaged analytical solutions and with theoretical flow structures. Simulation results for the DUCK' 94 experiment agree closely with measured profiles of cross-shore and longshore velocity data from Garcez Faria et al. (1998, 2000). Diagnostic simulations showed that the nonlinear processes of wave roller generation and wave-induced mixing are important for the accurate simulation of surf zone flows. It is further recommended that a more realistic approach for determining the contribution of wave rollers and breaking induced turbulent mixing can be formulated using non-dimensional parameters which are functions of local wave parameters and the beach slope. Dominant terms in the cross-shore momentum balance are found to be the quasi-static pressure gradient and breaking acceleration. In the alongshore direction, bottom stress, breaking acceleration, horizontal advection and horizontal vortex forces dominate the momentum balance. The simulation results for the bar/rip channel morphology case clearly show the ability of the modeling system to reproduce horizontal and vertical circulation patterns similar to those found in laboratory studies and to numerical simulations using the radiation stress representation. The vortex force term is found to be more important at locations where strong flow vorticity interacts with the wave-induced Stokes flow field. Outside the surf zone, the three-dimensional model simulations of wave-induced flows for non-breaking waves closely agree with flow observations from MVCO, with the vertical structure of the simulated flow varying as a function of the vertical viscosity as demonstrated by Lentz et al. (2008).

Resonance between a Prolate and a Superprolate Structure of the 162Er Nucleus

PubMed Central

Pauling, Linus; Blethen, John

1974-01-01

Observed energy levels of 162Er from the normal state J = 0 to the excited rotational state J = 18 correspond to values of the moment of inertia and rotational frequency that indicate that a pronounced change in structure occurs at about J = 14. It is shown that the observed values agree well with the values calculated on the assumption that there is resonance between a more stable prolate structure with a core of two spherons and a less stable superprolate structure with a core of three spherons in line. PMID:16592173

Medium-range structural properties of vitreous germania obtained through first-principles analysis of vibrational spectra.

PubMed

Giacomazzi, Luigi; Umari, P; Pasquarello, Alfredo

2005-08-12

We analyze the principal vibrational spectra of vitreous GeO(2) and derive therefrom structural properties referring to length scales beyond the basic tetrahedral unit. We generate a model structure that yields a neutron structure factor in accord with experiment. The inelastic-neutron, the infrared, and the Raman spectra, calculated within a density-functional approach, also agree with respective experimental spectra. The accord for the Raman spectrum supports a Ge-O-Ge angle distribution centered at 135 degrees. The Raman feature X(2) is found to result from vibrations in three-membered rings, and therefore constitutes a distinctive characteristic of the medium-range structure.

Application of Foldcore Sandwich Structures in Helicopter Subfloor Energy Absorption Structure

NASA Astrophysics Data System (ADS)

Zhou, H. Z.; Wang, Z. J.

2017-10-01

The intersection element is an important part of the helicopter subfloor structure. The numerical simulation model of the intersection element is established and the crush simulation is conducted. The simulation results agree well with the experiment results. In order to improve the buffering capacity and energy-absorbing capacity, the intersection element is redesigned. The skin and the floor in the intersection element are replaced with foldcore sandwich structures. The new intersection element is studied using the same simulation method as the typical intersection element. The analysis result shows that foldcore can improve the buffering capacity and the energy-absorbing capacity, and reduce the structure mass.

Molecular dynamics force-field refinement against quasi-elastic neutron scattering data

DOE PAGES

Borreguero Calvo, Jose M.; Lynch, Vickie E.

2015-11-23

Quasi-elastic neutron scattering (QENS) is one of the experimental techniques of choice for probing the dynamics at length and time scales that are also in the realm of full-atom molecular dynamics (MD) simulations. This overlap enables extension of current fitting methods that use time-independent equilibrium measurements to new methods fitting against dynamics data. We present an algorithm that fits simulation-derived incoherent dynamical structure factors against QENS data probing the diffusive dynamics of the system. We showcase the difficulties inherent to this type of fitting problem, namely, the disparity between simulation and experiment environment, as well as limitations in the simulationmore » due to incomplete sampling of phase space. We discuss a methodology to overcome these difficulties and apply it to a set of full-atom MD simulations for the purpose of refining the force-field parameter governing the activation energy of methyl rotation in the octa-methyl polyhedral oligomeric silsesquioxane molecule. Our optimal simulated activation energy agrees with the experimentally derived value up to a 5% difference, well within experimental error. We believe the method will find applicability to other types of diffusive motions and other representation of the systems such as coarse-grain models where empirical fitting is essential. In addition, the refinement method can be extended to the coherent dynamic structure factor with no additional effort.« less

Analytical ground state for the Jaynes-Cummings model with ultrastrong coupling

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

Zhang Yuanwei; Institute of Theoretical Physics, Shanxi University, Taiyuan 030006; Chen Gang

2011-06-15

We present a generalized variational method to analytically obtain the ground-state properties of the Jaynes-Cummings model with the ultrastrong coupling. An explicit expression for the ground-state energy, which agrees well with the numerical simulation in a wide range of the experimental parameters, is given. In particular, the introduced method can successfully solve this Jaynes-Cummings model with the positive detuning (the atomic resonant level is larger than the photon frequency), which cannot be treated in the adiabatical approximation and the generalized rotating-wave approximation. Finally, we also demonstrate analytically how to control the mean photon number by means of the current experimentalmore » parameters including the photon frequency, the coupling strength, and especially the atomic resonant level.« less

Parametric Covariance Model for Horizon-Based Optical Navigation

NASA Technical Reports Server (NTRS)

Hikes, Jacob; Liounis, Andrew J.; Christian, John A.

2016-01-01

This Note presents an entirely parametric version of the covariance for horizon-based optical navigation measurements. The covariance can be written as a function of only the spacecraft position, two sensor design parameters, the illumination direction, the size of the observed planet, the size of the lit arc to be used, and the total number of observed horizon points. As a result, one may now more clearly understand the sensitivity of horizon-based optical navigation performance as a function of these key design parameters, which is insight that was obscured in previous (and nonparametric) versions of the covariance. Finally, the new parametric covariance is shown to agree with both the nonparametric analytic covariance and results from a Monte Carlo analysis.

Automatic reconstruction of fault networks from seismicity catalogs: Three-dimensional optimal anisotropic dynamic clustering

NASA Astrophysics Data System (ADS)

Ouillon, G.; Ducorbier, C.; Sornette, D.

2008-01-01

We propose a new pattern recognition method that is able to reconstruct the three-dimensional structure of the active part of a fault network using the spatial location of earthquakes. The method is a generalization of the so-called dynamic clustering (or k means) method, that partitions a set of data points into clusters, using a global minimization criterion of the variance of the hypocenters locations about their center of mass. The new method improves on the original k means method by taking into account the full spatial covariance tensor of each cluster in order to partition the data set into fault-like, anisotropic clusters. Given a catalog of seismic events, the output is the optimal set of plane segments that fits the spatial structure of the data. Each plane segment is fully characterized by its location, size, and orientation. The main tunable parameter is the accuracy of the earthquake locations, which fixes the resolution, i.e., the residual variance of the fit. The resolution determines the number of fault segments needed to describe the earthquake catalog: the better the resolution, the finer the structure of the reconstructed fault segments. The algorithm successfully reconstructs the fault segments of synthetic earthquake catalogs. Applied to the real catalog constituted of a subset of the aftershock sequence of the 28 June 1992 Landers earthquake in southern California, the reconstructed plane segments fully agree with faults already known on geological maps or with blind faults that appear quite obvious in longer-term catalogs. Future improvements of the method are discussed, as well as its potential use in the multiscale study of the inner structure of fault zones.

Structure of magnesium selenate enneahydrate, MgSeO4·9H2O, from 5 to 250 K using neutron time-of-flight Laue diffraction.

PubMed

Fortes, A Dominic; Alfè, Dario; Hernández, Eduardo R; Gutmann, Matthias J

2015-06-01

The complete structure of MgSeO4·9H2O has been refined from neutron single-crystal diffraction data obtained at 5, 100, 175 and 250 K. It is monoclinic, space group P2₁/c, Z = 4, with unit-cell parameters a = 7.222 (2), b = 10.484 (3), c = 17.327 (4) Å, β = 109.57 (2)°, and V = 1236.1 (6) Å(3) [ρ(calc) = 1770 (1) kg m(-3)] at 5 K. The structure consists of isolated [Mg(H2O)6](2+) octahedra, [SeO4](2-) tetrahedra and three interstitial lattice water molecules, all on sites of symmetry 1. The positions of the H atoms agree well with those inferred on the basis of geometrical considerations in the prior X-ray powder diffraction structure determination: no evidence of orientational disorder of the water molecules is apparent in the temperature range studied. Six of the nine water molecules are hydrogen bonded to one another to form a unique centrosymmetric dodecamer, (H2O)12. Raman spectra have been acquired in the range 170-4000 cm(-1) at 259 and 78 K; ab initio calculations, using density functional theory, have been carried out in order to aid in the analysis of the Raman spectrum as well as providing additional insights into the geometry and thermodynamics of the hydrogen bonds. Complementary information concerning the thermal expansion, crystal morphology and the solubility are also presented.

Particle mobility size spectrometers: harmonization of technical standards and data structure to facilitate high quality long-term observations of atmospheric particle number size distributions

NASA Astrophysics Data System (ADS)

Wiedensohler, A.; Birmili, W.; Nowak, A.; Sonntag, A.; Weinhold, K.; Merkel, M.; Wehner, B.; Tuch, T.; Pfeifer, S.; Fiebig, M.; Fjäraa, A. M.; Asmi, E.; Sellegri, K.; Depuy, R.; Venzac, H.; Villani, P.; Laj, P.; Aalto, P.; Ogren, J. A.; Swietlicki, E.; Roldin, P.; Williams, P.; Quincey, P.; Hüglin, C.; Fierz-Schmidhauser, R.; Gysel, M.; Weingartner, E.; Riccobono, F.; Santos, S.; Grüning, C.; Faloon, K.; Beddows, D.; Harrison, R. M.; Monahan, C.; Jennings, S. G.; O'Dowd, C. D.; Marinoni, A.; Horn, H.-G.; Keck, L.; Jiang, J.; Scheckman, J.; McMurry, P. H.; Deng, Z.; Zhao, C. S.; Moerman, M.; Henzing, B.; de Leeuw, G.

2010-12-01

Particle mobility size spectrometers often referred to as DMPS (Differential Mobility Particle Sizers) or SMPS (Scanning Mobility Particle Sizers) have found a wide application in atmospheric aerosol research. However, comparability of measurements conducted world-wide is hampered by lack of generally accepted technical standards with respect to the instrumental set-up, measurement mode, data evaluation as well as quality control. This article results from several instrument intercomparison workshops conducted within the European infrastructure project EUSAAR (European Supersites for Atmospheric Aerosol Research). Under controlled laboratory conditions, the number size distribution from 20 to 200 nm determined by mobility size spectrometers of different design are within an uncertainty range of ±10% after correcting internal particle losses, while below and above this size range the discrepancies increased. Instruments with identical design agreed within ±3% in the peak number concentration when all settings were done carefully. Technical standards were developed for a minimum requirement of mobility size spectrometry for atmospheric aerosol measurements. Technical recommendations are given for atmospheric measurements including continuous monitoring of flow rates, temperature, pressure, and relative humidity for the sheath and sample air in the differential mobility analyser. In cooperation with EMEP (European Monitoring and Evaluation Program), a new uniform data structure was introduced for saving and disseminating the data within EMEP. This structure contains three levels: raw data, processed data, and final particle size distributions. Importantly, we recommend reporting raw measurements including all relevant instrument parameters as well as a complete documentation on all data transformation and correction steps. These technical and data structure standards aim to enhance the quality of long-term size distribution measurements, their comparability between different networks and sites, and their transparency and traceability back to raw data.

Pattern similarity study of functional sites in protein sequences: lysozymes and cystatins

PubMed Central

Nakai, Shuryo; Li-Chan, Eunice CY; Dou, Jinglie

2005-01-01

Background Although it is generally agreed that topography is more conserved than sequences, proteins sharing the same fold can have different functions, while there are protein families with low sequence similarity. An alternative method for profile analysis of characteristic conserved positions of the motifs within the 3D structures may be needed for functional annotation of protein sequences. Using the approach of quantitative structure-activity relationships (QSAR), we have proposed a new algorithm for postulating functional mechanisms on the basis of pattern similarity and average of property values of side-chains in segments within sequences. This approach was used to search for functional sites of proteins belonging to the lysozyme and cystatin families. Results Hydrophobicity and β-turn propensity of reference segments with 3–7 residues were used for the homology similarity search (HSS) for active sites. Hydrogen bonding was used as the side-chain property for searching the binding sites of lysozymes. The profiles of similarity constants and average values of these parameters as functions of their positions in the sequences could identify both active and substrate binding sites of the lysozyme of Streptomyces coelicolor, which has been reported as a new fold enzyme (Cellosyl). The same approach was successfully applied to cystatins, especially for postulating the mechanisms of amyloidosis of human cystatin C as well as human lysozyme. Conclusion Pattern similarity and average index values of structure-related properties of side chains in short segments of three residues or longer were, for the first time, successfully applied for predicting functional sites in sequences. This new approach may be applicable to studying functional sites in un-annotated proteins, for which complete 3D structures are not yet available. PMID:15904486

Role of spin-orbit coupling in the physical properties of La X3 (X =In , P, Bi) superconductors

NASA Astrophysics Data System (ADS)

Tütüncü, H. M.; Karaca, Ertuǧrul; Uzunok, H. Y.; Srivastava, G. P.

2018-05-01

We report a comprehensive and complementary study on structural, elastic, mechanical, electronic, phonon, and electron-phonon interaction properties of La X3 (X = In, Pb, and Bi) using first-principles density functional calculations within the local density approximation with and without the spin-orbit coupling (SOC). The calculated lattice parameters for these intermetallic compounds with and without SOC are found to differ by less than 2 % from their experimental values. The effect of SOC on the elastic, mechanical, electronic, phonon, and electron-phonon interaction properties is more profound for LaPb3 and LaBi3 containing heavier X elements rather than LaIn3 containing lighter X element. The inclusion of SOC considerably removes the degeneracies of some bands near the Fermi level and makes some phonon branches in LaPb3 and LaBi3 softer and increases the strength of dominant peaks in their Eliashberg spectral functions. Thus the SOC related enhancement of their electron-phonon coupling parameter values can be related to both a softening of their phonon dispersion curves and an increase in their electron-phonon coupling matrix elements. The superconducting transition temperature with SOC is computed to be 0.69 K for LaIn3, 4.23 K for LaPb3, and 6.87 K for LaBi3, which agree very well with the respective measured values of 0.70, 4.18, and 7.30 K.

Theoretical DFT, vibrational and NMR studies of benzimidazole and alkyl derivatives

NASA Astrophysics Data System (ADS)

Infante-Castillo, Ricardo; Rivera-Montalvo, Luis A.; Hernández-Rivera, Samuel P.

2008-04-01

Benzimidazoles are heterocyclic compounds that have awaked great interest during the last few years because of their proven biological activity as antiviral, antimicrobial, and antitumoral agents. For this reason, the development of a systematic FT-IR, FT-Raman and NMR study of 1-substituted compounds in 2-methylbenzimidazole constitutes a significant tool in understanding the molecular dynamics and the structural parameters that govern their behavior. Two new 1-alkyl-2-methylbenzimidazoles compounds were synthesized from reaction of 2-methylbenzimidazole with primary and secondary alkyl halides using a strong base as a catalyst. These compounds were purified and characterized by elemental analysis and different spectroscopic methods. The comparative analysis of vibrational modes of benzimidazole and its alkyl derivatives show that regions of absorption are very similar in all of them. However, changes are produced at low frequencies specifically in the C-H out of plane deformations, ring breathing and ring skeletal vibrations. The ring out-of plane bending modes shift by 10-15 cm -1 in some cases as results of alkyl substitution. The theoretical calculated spectra, using Density Functional Theory (DFT) approximation, and experimental results were consistent with each other. The GIAO method was used to calculate absolute shieldings, which agree consistently with those measured by 1H and 13C NMR. The consistency and efficiency of the GIAO 13C and 1H NMR calculations were thoroughly checked by the analysis of statistical parameters concerning computed and experimental 13C and 1H NMR chemical shift values of the studied compounds.

Direct fabrication of bio-inspired gecko-like geometries with vat polymerization additive manufacturing method

NASA Astrophysics Data System (ADS)

Davoudinejad, A.; Ribo, M. M.; Pedersen, D. B.; Islam, A.; Tosello, G.

2018-08-01

Functional surfaces have proven their potential to solve many engineering problems, attracting great interest among the scientific community. Bio-inspired multi-hierarchical micro-structures grant the surfaces with new properties, such as hydrophobicity, adhesion, unique optical properties and so on. The geometry and fabrication of these surfaces are still under research. In this study, the feasibility of using direct fabrication of microscale features by additive manufacturing (AM) processes was investigated. The investigation was carried out using a specifically designed vat photopolymerization AM machine-tool suitable for precision manufacturing at the micro dimensional scale which has previously been developed, built and validated at the Technical University of Denmark. It was shown that it was possible to replicate a simplified surface inspired by the Tokay gecko, the geometry was previously designed and replicated by a complex multi-step micromanufacturing method extracted from the literature and used as benchmark. Ultimately, the smallest printed features were analyzed by conducting a sensitivity analysis to obtain the righteous parameters in terms of layer thickness and exposure time. Moreover, two more intricate designs were fabricated with the same parameters to assess the surfaces functionality by its wettability. The surface with increased density and decreased feature size showed a water contact angle (CA) of 124°  ±  0.10°, agreeing with the Cassie–Baxter model. These results indicate the possibility of using precision AM for a rapid, easy and reliable fabrication method for functional surfaces.

Available pressure amplitude of linear compressor based on phasor triangle model

NASA Astrophysics Data System (ADS)

Duan, C. X.; Jiang, X.; Zhi, X. Q.; You, X. K.; Qiu, L. M.

2017-12-01

The linear compressor for cryocoolers possess the advantages of long-life operation, high efficiency, low vibration and compact structure. It is significant to study the match mechanisms between the compressor and the cold finger, which determines the working efficiency of the cryocooler. However, the output characteristics of linear compressor are complicated since it is affected by many interacting parameters. The existing matching methods are simplified and mainly focus on the compressor efficiency and output acoustic power, while neglecting the important output parameter of pressure amplitude. In this study, a phasor triangle model basing on analyzing the forces of the piston is proposed. It can be used to predict not only the output acoustic power, the efficiency, but also the pressure amplitude of the linear compressor. Calculated results agree well with the measurement results of the experiment. By this phasor triangle model, the theoretical maximum output pressure amplitude of the linear compressor can be calculated simply based on a known charging pressure and operating frequency. Compared with the mechanical and electrical model of the linear compressor, the new model can provide an intuitionistic understanding on the match mechanism with faster computational process. The model can also explain the experimental phenomenon of the proportional relationship between the output pressure amplitude and the piston displacement in experiments. By further model analysis, such phenomenon is confirmed as an expression of the unmatched design of the compressor. The phasor triangle model may provide an alternative method for the compressor design and matching with the cold finger.

A Bayesian analysis of trends in ozone sounding data series from 9 Nordic stations

NASA Astrophysics Data System (ADS)

Christiansen, Bo; Jepsen, Nis; Larsen, Niels; Korsholm, Ulrik S.

2016-04-01

Ozone soundings from 9 Nordic stations have been homogenized and interpolated to standard pressure levels. The different stations have very different data coverage; the longest period with data is from the end of the 1980ies to 2013. We apply a model which includes both low-frequency variability in form of a polynomial, an annual cycle with harmonics, the possibility for low-frequency variability in the annual amplitude and phasing, and either white noise or AR1 noise. The fitting of the parameters is performed with a Bayesian approach not only giving the posterior mean values but also credible intervals. We find that all stations agree on an well-defined annual cycle in the free troposphere with a relatively confined maximum in the early summer. Regarding the low-frequency variability we find that Scoresbysund, Ny Aalesund, and Sodankyla show similar structures with a maximum near 2005 followed by a decrease. However, these results are only weakly significant. A significant change in the amplitude of the annual cycle was only found for Ny Aalesund. Here the peak-to-peak amplitude changes from 0.9 to 0.8 mhPa between 1995-2000 and 2007-2012. The results are shown to be robust to the different settings of the model parameters (order of the polynomial, number of harmonics in the annual cycle, type of noise, etc). The results are also shown to be characteristic for all pressure levels in the free troposphere.

A study of quantum mechanical probabilities in the classical Hodgkin-Huxley model.

PubMed

Moradi, N; Scholkmann, F; Salari, V

2015-03-01

The Hodgkin-Huxley (HH) model is a powerful model to explain different aspects of spike generation in excitable cells. However, the HH model was proposed in 1952 when the real structure of the ion channel was unknown. It is now common knowledge that in many ion-channel proteins the flow of ions through the pore is governed by a gate, comprising a so-called "selectivity filter" inside the ion channel, which can be controlled by electrical interactions. The selectivity filter (SF) is believed to be responsible for the selection and fast conduction of particular ions across the membrane of an excitable cell. Other (generally larger) parts of the molecule such as the pore-domain gate control the access of ions to the channel protein. In fact, two types of gates are considered here for ion channels: the "external gate", which is the voltage sensitive gate, and the "internal gate" which is the selectivity filter gate (SFG). Some quantum effects are expected in the SFG due to its small dimensions, which may play an important role in the operation of an ion channel. Here, we examine parameters in a generalized model of HH to see whether any parameter affects the spike generation. Our results indicate that the previously suggested semi-quantum-classical equation proposed by Bernroider and Summhammer (BS) agrees strongly with the HH equation under different conditions and may even provide a better explanation in some cases. We conclude that the BS model can refine the classical HH model substantially.

Acoustic parameters of infant-directed singing in mothers of infants with down syndrome.

PubMed

de l'Etoile, Shannon; Behura, Samarth; Zopluoglu, Cengiz

2017-11-01

This study compared the acoustic parameters and degree of perceived warmth in two types of infant-directed (ID) songs - the lullaby and the playsong - between mothers of infants with Down syndrome (DS) and mothers of typically-developing (TD) infants. Participants included mothers of 15 DS infants and 15 TD infants between 3 and 9 months of age. Each mother's singing voice was digitally recorded while singing to her infant and subjected to feature extraction and data mining. Mothers of DS infants and TD infants sang both lullabies and playsongs with similar frequency. In comparison with mothers of TD infants, mothers of DS infants used a higher maximum pitch and more key changes during playsong. Mothers of DS infants also took more time to establish a rhythmic structure in their singing. These differences suggest mothers are sensitive to the attentional and arousal needs of their DS infants. Mothers of TD infants sang with a higher degree of perceived warmth which does not agree with previous observations of "forceful warmth" in mothers of DS infants. In comparison with lullaby, all mothers sang playsong with higher overall pitch and slower tempo. Playsongs were also distinguished by higher levels of spectral centroid properties related to emotional expressivity, as well as higher degrees of perceived warmth. These similarities help to define specific song types, and suggest that all mothers sing in an expressive manner that can modulate infant arousal, including mothers of DS infants. Copyright © 2017 Elsevier Inc. All rights reserved.

Power Tools for Talking: Custom Protocols Enrich Coaching Conversations

ERIC Educational Resources Information Center

Pomerantz, Francesca; Ippolito, Jacy

2015-01-01

Discussion-based protocols--an "agreed upon set of discussion or observation rules that guide coach/teacher/student work, discussion, and interactions" (Ippolito & Lieberman, 2012, p. 79)--can help focus and structure productive professional learning discussions. However, while protocols are slowly growing into essential elements of…

The Mentoring Experience: Leadership Development Program Perspectives

ERIC Educational Resources Information Center

Lamm, Kevan W.; Sapp, Rochelle; Lamm, Alexa J.

2017-01-01

Using a semi-structured interview approach, ten mentors from a leadership development program focused on building leaders in Colleges of Agriculture and Life Sciences across the nation provided insights regarding their mentoring method, process, and experiences. Mentors interviewed agreed the mentoring process was beneficial for themselves as well…

Competing Conceptions of Academic Governance: Negotiating the Perfect Storm

ERIC Educational Resources Information Center

Tierney, William G., Ed.

2004-01-01

Today, institutional leaders face numerous struggles: intervention from boards of trustees, alumni, and state legislators; decline in financial support from the states; and competition in an increasingly global marketplace. While it is agreed that effective governance structures allow institutions to respond creatively to these challenges, how…

Data Set for Pathology Reporting of Cutaneous Invasive Melanoma

PubMed Central

Judge, Meagan J.; Evans, Alan; Frishberg, David P.; Prieto, Victor G.; Thompson, John F.; Trotter, Martin J.; Walsh, Maureen Y.; Walsh, Noreen M.G.; Ellis, David W.

2013-01-01

An accurate and complete pathology report is critical for the optimal management of cutaneous melanoma patients. Protocols for the pathologic reporting of melanoma have been independently developed by the Royal College of Pathologists of Australasia (RCPA), Royal College of Pathologists (United Kingdom) (RCPath), and College of American Pathologists (CAP). In this study, data sets, checklists, and structured reporting protocols for pathologic examination and reporting of cutaneous melanoma were analyzed by an international panel of melanoma pathologists and clinicians with the aim of developing a common, internationally agreed upon, evidence-based data set. The International Collaboration on Cancer Reporting cutaneous melanoma expert review panel analyzed the existing RCPA, RCPath, and CAP data sets to develop a protocol containing “required” (mandatory/core) and “recommended” (nonmandatory/noncore) elements. Required elements were defined as those that had agreed evidentiary support at National Health and Medical Research Council level III-2 level of evidence or above and that were unanimously agreed upon by the review panel to be essential for the clinical management, staging, or assessment of the prognosis of melanoma or fundamental for pathologic diagnosis. Recommended elements were those considered to be clinically important and recommended for good practice but with lesser degrees of supportive evidence. Sixteen core/required data elements for cutaneous melanoma pathology reports were defined (with an additional 4 core/required elements for specimens received with lymph nodes). Eighteen additional data elements with a lesser level of evidentiary support were included in the recommended data set. Consensus response values (permitted responses) were formulated for each data item. Development and agreement of this evidence-based protocol at an international level was accomplished in a timely and efficient manner, and the processes described herein may facilitate the development of protocols for other tumor types. Widespread utilization of an internationally agreed upon, structured pathology data set for melanoma will lead not only to improved patient management but is a prerequisite for research and for international benchmarking in health care. PMID:24061524

Flow of neutral interstellar helium into the heliosphere as inferred from IBEX-Lo observations and simulations

NASA Astrophysics Data System (ADS)

Bzowski, M.; Kubiak, M. A.; Hlond, M.; Moebius, E.; Leonard, T.; Heirtzler, D.; Kucharek, H.; Bochsler, P. A.; Schwadron, N. A.; Crew, G. B.; McComas, D. J.; Fuselier, S. A.

2010-12-01

Previously, a team coordinated through the International Space Science Institute (ISSI) examined direct neutral gas, pickup ion, and UV backscatter observations to produce consensus values for the inflow direction (λ, β), speed v, and temperature T of neutral interstellar helium from the Local Interstellar Cloud (LIC) with relatively small uncertainties. Since then, NASA’s Interstellar Boundary Explorer (IBEX) has started to provide new observations of the interstellar He flow in Earth orbit, with data currently available from the spring seasons of 2009 and 2010. Using a test-particle simulation to compute the spin-phase distributions that IBEX observes during each orbit, we optimize input LIC parameters to best fit the observations. The simulations take into account actual ionization rates as derived from solar EUV observations by SOHO CELIAS SEM, the OMNI solar wind data set, the positions and velocity vectors of the Earth during the actual integration intervals for each orbit, and the IBEX-Lo field-of-view. The simulations were performed on a grid of bulk flow vectors and temperatures, starting with the ISSI team consensus values based most heavily on Ulysses GAS observations (v = 26.4 km/s, T = 6318 K, and λ = 255.4o, β = -5.31o in J2000 coordinates). The Mach number of the flow derived from the IBEX observations is generally lower than derived from Ulysses measurements, which would be consistent with a higher temperature (up to 10 000 K) and/or a lower flow speed (down to ≈22.5 km/s) of the LIC. Based on these findings, the possible LIC parameter sets most probably lie within a narrow range between (λ = 255.4°, β = 5.3°, v = 26.4 km/s, M = 4.5 or T = 10,000 K) and (λ = 261.2°, β = 4.9, v = 23.05 km/s, M = 4.9, or T = 6300 K). At one end of the acceptable range, the parameters agree with the previous values except for the temperature, and at the other end, the temperatures agree, but the direction is different by almost 6° and the velocity is lower by ≈4 km/s. The simulations appear to agree with the IBEX observations slightly better for the different inflow direction. The results obtained separately from the two passes through the He flow (in 2009 and 2010) are identical within observational uncertainties. Potential reasons for the differences from previous results will be discussed. Any modifications in these critical inflow parameters will require modification of current global heliosphere models. In particular, a reduced flow speed and thus reduced ram pressure would require an increase in the total LIC density and/or the magnetic field strength to maintain pressure balance at the heliopause.

Radiation response and basic dosimetric characterisation of the ‘Magic Plate’

NASA Astrophysics Data System (ADS)

Alrowaili, Z. A.; Lerch, M.; Petasecca, M.; Carolan, M.; Rosenfeld, A.

2017-02-01

Two Dimensional (2D) silicon diode arrays are often implemented in radiation therapy quality assurance (QA) applications due to their advantages such as: real-time operation (compared to the films), large dynamic range and small size (compared to ionization chambers). The Centre for Medical Radiation Physics, University of Wollongong has developed a multifunctional 2D silicon diode array known as the Magic Plate (MP) for real-time applications and is suitable as a transmission detector for photon flunce mapping (MPTM) or for in phantom dose mapping (MPDM). The paper focusses on the characterisation of the MPDM in terms of output factor and square field beam profiling in 6 MV, 10 MV and 18 MV clinical photon fields. We have found excellent agreement with three different ion chambers for all measured parameters with output factors agreeing within 1.2% and field profiles agreeing within 3% and/or 3mm. This work has important implications for the development of the MP when operating in transmission mapping mode.

A national survey of obstetric early warning systems in the United Kingdom: five years on.

PubMed

Isaacs, R A; Wee, M Y K; Bick, D E; Beake, S; Sheppard, Z A; Thomas, S; Hundley, V; Smith, G B; van Teijlingen, E; Thomas, P W

2014-07-01

The Confidential Enquiries into Maternal Deaths in the UK have recommended obstetric early warning systems for early identification of clinical deterioration to reduce maternal morbidity and mortality. This survey explored early warning systems currently used by maternity units in the UK. An electronic questionnaire was sent to all 205 lead obstetric anaesthetists under the auspices of the Obstetric Anaesthetists' Association, generating 130 (63%) responses. All respondents reported use of an obstetric early warning system, compared with 19% in a similar survey in 2007. Respondents agreed that the six most important physiological parameters to record were respiratory rate, heart rate, temperature, systolic and diastolic blood pressure and oxygen saturation. One hundred and eighteen (91%) lead anaesthetists agreed that early warning systems helped to prevent obstetric morbidity. Staffing pressures were perceived as the greatest barrier to their use, and improved audit, education and training for healthcare professionals were identified as priority areas. © 2014 The Association of Anaesthetists of Great Britain and Ireland.

NIMROD simulations of the IPA FRC experiment

NASA Astrophysics Data System (ADS)

Milroy, Richard

2015-11-01

The IPA experiment created a high temperature plasma by merging and compressing supersonic θ-pinch formed FRCs. The NIMROD code has been used to simulate this process. These calculations include the θ-pinch formation and acceleration of two FRC's using the dynamic formation methodology, and their translation to a central compression chamber where they merge and are magnetically compressed. Transport coefficients have been tuned so simulation results agree well with experimental observation. The inclusion of the Hall term is essential for the FRCs merge quickly, as observed experimentally through the excluded flux profiles. The inclusion of a significant anisotropic viscosity is required for the excluded flux profiles to agree well with the experiment. We plan to extend this validation work using the new ARPA-E funded Venti experiment at Helion Energy in Redmond WA. This will be a very well diagnosed experiment where two FRCs merge (like the IPA experiment) and are then compressed to near-fusion conditions. Preliminary calculations with parameters relevant to this experiment have been made, and some numerical issues identified.

The Magnetic Binary GJ 65: A Test of Magnetic Diffusivity Effects

NASA Astrophysics Data System (ADS)

MacDonald, James; Mullan, D. J.; Dieterich, Sergio

2018-06-01

GJ 65 is an M dwarf binary system consisting of the two flare stars BL Cet (GJ 65A) and UV Cet (GJ 65B). Two teams of investigators have recently reported total magnetic fluxes corresponding to fields of 4.5 and 5.2 kG for GJ 65A and 5.8 and 6.7 kG for GJ 65B: for each component, the magnetic results obtained by the two teams agree with each other to within 1σ. For the first time, we can directly compare the predictions of our magneto-convective models, based on fitting observed stellar parameters, with measured field strengths. We find that our models agree with the observed field strengths, provided the effects of finite conductivity are accounted for. Thus, GJ 65 provides us with an opportunity to use observations of field strengths to distinguish between the predictions of our models that assume perfect electrical conductivity and those that allow for finite conductivity.

A comparative analysis of rawinsonde and NIMBUS 6 and TIROS N satellite profile data

NASA Technical Reports Server (NTRS)

Scoggins, J. R.; Carle, W. E.; Knight, K.; Moyer, V.; Cheng, N. M.

1981-01-01

Comparisons are made between rawinsonde and satellite profiles in seven areas for a wide range of surface and weather conditions. Variables considered include temperature, dewpoint temperature, thickness, precipitable water, lapse rate of temperature, stability, geopotential height, mixing ratio, wind direction, wind speed, and kinematic parameters, including vorticity and the advection of vorticity and temperature. In addition, comparisons are made in the form of cross sections and synoptic fields for selected variables. Sounding data from the NIMBUS 6 and TIROS N satellites were used. Geostrophic wind computed from smoothed geopotential heights provided large scale flow patterns that agreed well with the rawinsonde wind fields. Surface wind patterns as well as magnitudes computed by use of the log law to extrapolate wind to a height of 10 m agreed with observations. Results of this study demonstrate rather conclusively that satellite profile data can be used to determine characteristics of large scale systems but that small scale features, such as frontal zones, cannot yet be resolved.