Simplified Model and Response Analysis for Crankshaft of Air Compressor

NASA Astrophysics Data System (ADS)

Chao-bo, Li; Jing-jun, Lou; Zhen-hai, Zhang

2017-11-01

The original model of crankshaft is simplified to the appropriateness to balance the calculation precision and calculation speed, and then the finite element method is used to analyse the vibration response of the structure. In order to study the simplification and stress concentration for crankshaft of air compressor, this paper compares calculative mode frequency and experimental mode frequency of the air compressor crankshaft before and after the simplification, the vibration response of reference point constraint conditions is calculated by using the simplified model, and the stress distribution of the original model is calculated. The results show that the error between calculative mode frequency and experimental mode frequency is controlled in less than 7%, the constraint will change the model density of the system, the position between the crank arm and the shaft appeared stress concentration, so the part of the crankshaft should be treated in the process of manufacture.

Sampling of Stochastic Input Parameters for Rockfall Calculations and for Structural Response Calculations Under Vibratory Ground Motion

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

M. Gross

2004-09-01

The purpose of this scientific analysis is to define the sampled values of stochastic (random) input parameters for (1) rockfall calculations in the lithophysal and nonlithophysal zones under vibratory ground motions, and (2) structural response calculations for the drip shield and waste package under vibratory ground motions. This analysis supplies: (1) Sampled values of ground motion time history and synthetic fracture pattern for analysis of rockfall in emplacement drifts in nonlithophysal rock (Section 6.3 of ''Drift Degradation Analysis'', BSC 2004 [DIRS 166107]); (2) Sampled values of ground motion time history and rock mechanical properties category for analysis of rockfall inmore » emplacement drifts in lithophysal rock (Section 6.4 of ''Drift Degradation Analysis'', BSC 2004 [DIRS 166107]); (3) Sampled values of ground motion time history and metal to metal and metal to rock friction coefficient for analysis of waste package and drip shield damage to vibratory motion in ''Structural Calculations of Waste Package Exposed to Vibratory Ground Motion'' (BSC 2004 [DIRS 167083]) and in ''Structural Calculations of Drip Shield Exposed to Vibratory Ground Motion'' (BSC 2003 [DIRS 163425]). The sampled values are indices representing the number of ground motion time histories, number of fracture patterns and rock mass properties categories. These indices are translated into actual values within the respective analysis and model reports or calculations. This report identifies the uncertain parameters and documents the sampled values for these parameters. The sampled values are determined by GoldSim V6.04.007 [DIRS 151202] calculations using appropriate distribution types and parameter ranges. No software development or model development was required for these calculations. The calculation of the sampled values allows parameter uncertainty to be incorporated into the rockfall and structural response calculations that support development of the seismic scenario for the Total System Performance Assessment for the License Application (TSPA-LA). The results from this scientific analysis also address project requirements related to parameter uncertainty, as specified in the acceptance criteria in ''Yucca Mountain Review Plan, Final Report'' (NRC 2003 [DIRS 163274]). This document was prepared under the direction of ''Technical Work Plan for: Regulatory Integration Modeling of Drift Degradation, Waste Package and Drip Shield Vibratory Motion and Seismic Consequences'' (BSC 2004 [DIRS 170528]) which directed the work identified in work package ARTM05. This document was prepared under procedure AP-SIII.9Q, ''Scientific Analyses''. There are no specific known limitations to this analysis.« less

Sensitivity analysis of discrete structural systems: A survey

NASA Technical Reports Server (NTRS)

Adelman, H. M.; Haftka, R. T.

1984-01-01

Methods for calculating sensitivity derivatives for discrete structural systems are surveyed, primarily covering literature published during the past two decades. Methods are described for calculating derivatives of static displacements and stresses, eigenvalues and eigenvectors, transient structural response, and derivatives of optimum structural designs with respect to problem parameters. The survey is focused on publications addressed to structural analysis, but also includes a number of methods developed in nonstructural fields such as electronics, controls, and physical chemistry which are directly applicable to structural problems. Most notable among the nonstructural-based methods are the adjoint variable technique from control theory, and the Green's function and FAST methods from physical chemistry.

Seismic response analysis of an instrumented building structure

USGS Publications Warehouse

Li, H.-J.; Zhu, S.-Y.; Celebi, M.

2003-01-01

The Sheraton - Universal hotel, an instrumented building lying in North Hollywood, USA is selected for case study in this paper. The finite element method is used to produce a linear time - invariant structural model, and the SAP2000 program is employed for the time history analysis of the instrumented structure under the base excitation of strong motions recorded in the basement during the Northridge, California earthquake of 17 January 1994. The calculated structural responses are compared with the recorded data in both time domain and frequency domain, and the effects of structural parameters evaluation and indeterminate factors are discussed. Some features of structural response, such as the reason why the peak responses of acceleration in the ninth floor are larger than those in the sixteenth floor, are also explained.

Advances and trends in computational structural mechanics

NASA Technical Reports Server (NTRS)

Noor, A. K.

1986-01-01

Recent developments in computational structural mechanics are reviewed with reference to computational needs for future structures technology, advances in computational models for material behavior, discrete element technology, assessment and control of numerical simulations of structural response, hybrid analysis, and techniques for large-scale optimization. Research areas in computational structural mechanics which have high potential for meeting future technological needs are identified. These include prediction and analysis of the failure of structural components made of new materials, development of computational strategies and solution methodologies for large-scale structural calculations, and assessment of reliability and adaptive improvement of response predictions.

The Application of COMSOL Multiphysics Package on the Modelling of Complex 3-D Lithospheric Electrical Resistivity Structures - A Case Study from the Proterozoic Orogenic belt within the North China Craton

NASA Astrophysics Data System (ADS)

Guo, L.; Yin, Y.; Deng, M.; Guo, L.; Yan, J.

2017-12-01

At present, most magnetotelluric (MT) forward modelling and inversion codes are based on finite difference method. But its structured mesh gridding cannot be well adapted for the conditions with arbitrary topography or complex tectonic structures. By contrast, the finite element method is more accurate in calculating complex and irregular 3-D region and has lower requirement of function smoothness. However, the complexity of mesh gridding and limitation of computer capacity has been affecting its application. COMSOL Multiphysics is a cross-platform finite element analysis, solver and multiphysics full-coupling simulation software. It achieves highly accurate numerical simulations with high computational performance and outstanding multi-field bi-directional coupling analysis capability. In addition, its AC/DC and RF module can be used to easily calculate the electromagnetic responses of complex geological structures. Using the adaptive unstructured grid, the calculation is much faster. In order to improve the discretization technique of computing area, we use the combination of Matlab and COMSOL Multiphysics to establish a general procedure for calculating the MT responses for arbitrary resistivity models. The calculated responses include the surface electric and magnetic field components, impedance components, magnetic transfer functions and phase tensors. Then, the reliability of this procedure is certificated by 1-D, 2-D and 3-D and anisotropic forward modeling tests. Finally, we establish the 3-D lithospheric resistivity model for the Proterozoic Wutai-Hengshan Mts. within the North China Craton by fitting the real MT data collected there. The reliability of the model is also verified by induced vectors and phase tensors. Our model shows more details and better resolution, compared with the previously published 3-D model based on the finite difference method. In conclusion, COMSOL Multiphysics package is suitable for modeling the 3-D lithospheric resistivity structures under complex tectonic deformation backgrounds, which could be a good complement to the existing finite-difference inversion algorithms.

Analysis on pseudo excitation of random vibration for structure of time flight counter

NASA Astrophysics Data System (ADS)

Wu, Qiong; Li, Dapeng

2015-03-01

Traditional computing method is inefficient for getting key dynamical parameters of complicated structure. Pseudo Excitation Method(PEM) is an effective method for calculation of random vibration. Due to complicated and coupling random vibration in rocket or shuttle launching, the new staging white noise mathematical model is deduced according to the practical launch environment. This deduced model is applied for PEM to calculate the specific structure of Time of Flight Counter(ToFC). The responses of power spectral density and the relevant dynamic characteristic parameters of ToFC are obtained in terms of the flight acceptance test level. Considering stiffness of fixture structure, the random vibration experiments are conducted in three directions to compare with the revised PEM. The experimental results show the structure can bear the random vibration caused by launch without any damage and key dynamical parameters of ToFC are obtained. The revised PEM is similar with random vibration experiment in dynamical parameters and responses are proved by comparative results. The maximum error is within 9%. The reasons of errors are analyzed to improve reliability of calculation. This research provides an effective method for solutions of computing dynamical characteristic parameters of complicated structure in the process of rocket or shuttle launching.

Intersubband linear and nonlinear optical response of the delta-doped SiGe quantum well

NASA Astrophysics Data System (ADS)

Duque, C. A.; Akimov, V.; Demediuk, R.; Belykh, V.; Tiutiunnyk, A.; Morales, A. L.; Restrepo, R. L.; Mora-Ramos, M. E.; Fomina, O.; Tulupenko, V.

2015-11-01

The degree of ionization, controlled by external fields, of delta-doped layers inside the quantum wells can affect their energy structure, therefore delta-doped QWs can be used to engineer different kinds of tunable THz optical devices on intersubband transitions. Here it is calculated and analyzed the linear and nonlinear (Kerr-type) optical response, including absorption coefficient and refractive index change of 20 nm-wide Si0.8Ge0.2/Si/Si0.8Ge0.2 QW structures n-delta-doped either at the center or at the edge of the well under different temperatures. The conduction subband energy structure was found self-consistently, including the calculation of the impurity binding energy. Our results show that the degree of ionization of the impurity layer as well as the heterostructure symmetry has a strong influence on optical properties of the structures in THz region.

Blade loss transient dynamics analysis, volume 2. Task 2: TETRA 2 user's manual

NASA Technical Reports Server (NTRS)

Black, Gerald; Gallardo, Vincente C.

1986-01-01

This is the user's manual for the TETRA 2 Computer Code, a program developed in the NASA-Lewis Blade Loss Program. TETRA 2 calculates a turbine engine's dynamic structural response from applied stimuli. The calculation options are: (1) transient response; and (2) steady state forced response. Based on the method of modal syntheses, the program allows the use of linear, as well as nonlinear connecting elements. Both transient and steady state options can include: flexible Bladed Disk Module, and Nonlinear Connecting Elements (including deadband, hardening/softening spring). The transient option has the additional capability to calculate response with a squeeze film bearing module. TETRA 2 output is summarized in a plotfile which permits post processing such as FFT or graphical animation with the proper software and computer equipment.

Zn-VI quasiparticle gaps and optical spectra from many-body calculations.

PubMed

Riefer, A; Weber, N; Mund, J; Yakovlev, D R; Bayer, M; Schindlmayr, Arno; Meier, C; Schmidt, W G

2017-06-01

The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe compounds are determined within hybrid-density-functional theory and quasiparticle calculations. It is found that the band-edge energies calculated on the [Formula: see text] (Zn chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully self-consistent QSGW calculations are required for the correct description of the Zn 3d bands. The quasiparticle band structures are used to calculate the linear response and second-harmonic-generation (SHG) spectra of the Zn-VI compounds. Excitonic effects in the optical absorption are accounted for within the Bethe-Salpeter approach. The calculated spectra are discussed in the context of previous experimental data and present SHG measurements for ZnO.

Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields.

PubMed

Hassan, Sergio A

2012-08-21

A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response.

Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields

NASA Astrophysics Data System (ADS)

Hassan, Sergio A.

2012-08-01

A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response.

Self-consistent treatment of the local dielectric permittivity and electrostatic potential in solution for polarizable macromolecular force fields

PubMed Central

Hassan, Sergio A.

2012-01-01

A self-consistent method is presented for the calculation of the local dielectric permittivity and electrostatic potential generated by a solute of arbitrary shape and charge distribution in a polar and polarizable liquid. The structure and dynamics behavior of the liquid at the solute/liquid interface determine the spatial variations of the density and the dielectric response. Emphasis here is on the treatment of the interface. The method is an extension of conventional methods used in continuum protein electrostatics, and can be used to estimate changes in the static dielectric response of the liquid as it adapts to charge redistribution within the solute. This is most relevant in the context of polarizable force fields, during electron structure optimization in quantum chemical calculations, or upon charge transfer. The method is computationally efficient and well suited for code parallelization, and can be used for on-the-fly calculations of the local permittivity in dynamics simulations of systems with large and heterogeneous charge distributions, such as proteins, nucleic acids, and polyelectrolytes. Numerical calculation of the system free energy is discussed for the general case of a liquid with field-dependent dielectric response. PMID:22920098

Computational Aspects of Sensitivity Calculations in Linear Transient Structural Analysis. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Greene, William H.

1989-01-01

A study has been performed focusing on the calculation of sensitivities of displacements, velocities, accelerations, and stresses in linear, structural, transient response problems. One significant goal was to develop and evaluate sensitivity calculation techniques suitable for large-order finite element analyses. Accordingly, approximation vectors such as vibration mode shapes are used to reduce the dimensionality of the finite element model. Much of the research focused on the accuracy of both response quantities and sensitivities as a function of number of vectors used. Two types of sensitivity calculation techniques were developed and evaluated. The first type of technique is an overall finite difference method where the analysis is repeated for perturbed designs. The second type of technique is termed semianalytical because it involves direct, analytical differentiation of the equations of motion with finite difference approximation of the coefficient matrices. To be computationally practical in large-order problems, the overall finite difference methods must use the approximation vectors from the original design in the analyses of the perturbed models.

Modeling of Permeability Structure Using Pore Pressure and Borehole Strain Monitoring

NASA Astrophysics Data System (ADS)

Kano, Y.; Ito, H.

2011-12-01

Hydraulic or transport property, especially permeability, of the rock affect the behavior of the fault during earthquake rupture and also interseismic period. The methods to determine permeability underground are hydraulic test utilizing borehole and packer or core measurement in laboratory. Another way to know the permeability around a borehole is to examine responses of pore pressure to natural loading such as barometric pressure change at surface or earth tides. Using response to natural deformation is conventional method for water resource research. The scale of measurement is different among in-situ hydraulic test, response method, and core measurement. It is not clear that the relationship between permeability values form each method for an inhomogeneous medium such as a fault zone. Supposing the measurement of the response to natural loading, we made a model calculation of permeability structure around a fault zone. The model is 2 dimensional and constructed with vertical high-permeability layer in uniform low-permeability zone. We assume the upper and lower boundaries are drained and no-flow condition. We calculated the flow and deformation of the model for step and cyclic loading by numerically solving a two-dimensional diffusion equation. The model calculation shows that the width of the high-permeability zone and contrast of the permeability between high- and low- permeability zones control the contribution of the low-permeability zone. We made a calculation with combinations of permeability and fault width to evaluate the sensitivity of the parameters to in-situ measurement of permeability. We applied the model calculation to the field results of in-situ packer test, and natural response of water level and strain monitoring carried out in the Kamioka mine. The model calculation shows that knowledge of permeability in host rock is also important to obtain permeability of fault zone itself. The model calculations help to design long-term pore pressure monitoring, in-situ hydraulic test, and core measurement using drill holes to better understand fault zone hydraulic properties.

Real-Time Continuous Response Spectra Exceedance Calculation

NASA Astrophysics Data System (ADS)

Vernon, Frank; Harvey, Danny; Lindquist, Kent; Franke, Mathias

2017-04-01

A novel approach is presented for near real-time earthquake alarms for critical structures at distributed locations using real-time estimation of response spectra obtained from near free-field motions. Influential studies dating back to the 1980s identified spectral response acceleration as a key ground motion characteristic that correlates well with observed damage in structures. Thus, monitoring and reporting on exceedance of spectra-based thresholds are useful tools for assessing the potential for damage to facilities or multi-structure campuses based on input ground motions only. With as little as one strong-motion station per site, this scalable approach can provide rapid alarms on the damage status of remote towns, critical infrastructure (e.g., hospitals, schools) and points of interests (e.g., bridges) for a very large number of locations enabling better rapid decision making during critical and difficult immediate post-earthquake response actions. Real-time calculation of PSA exceedance and alarm dissemination are enabled with Bighorn, a module included in the Antelope software package that combines real-time spectral monitoring and alarm capabilities with a robust built-in web display server. Examples of response spectra from several M 5 events recorded by the ANZA seismic network in southern California will be presented.

FLUKA simulation of TEPC response to cosmic radiation.

PubMed

Beck, P; Ferrari, A; Pelliccioni, M; Rollet, S; Villari, R

2005-01-01

The aircrew exposure to cosmic radiation can be assessed by calculation with codes validated by measurements. However, the relationship between doses in the free atmosphere, as calculated by the codes and from results of measurements performed within the aircraft, is still unclear. The response of a tissue-equivalent proportional counter (TEPC) has already been simulated successfully by the Monte Carlo transport code FLUKA. Absorbed dose rate and ambient dose equivalent rate distributions as functions of lineal energy have been simulated for several reference sources and mixed radiation fields. The agreement between simulation and measurements has been well demonstrated. In order to evaluate the influence of aircraft structures on aircrew exposure assessment, the response of TEPC in the free atmosphere and on-board is now simulated. The calculated results are discussed and compared with other calculations and measurements.

Generalized fluid impulse functions for oscillating marine structures

NASA Astrophysics Data System (ADS)

Janardhanan, K.; Price, W. G.; Wu, Y.

1992-03-01

A selection of generalized impulse response functions is presented for a variety of rigid and flexible marine structures (i.e. mono-hull, SWATH, floating drydock and twin dock, fixed flexible pile). These functions are determined from calculated and experimental frequency-dependent hydrodynamic data, and the characteristics of these data depend on the type of structure considered. This information is reflected in the shape and duration of the generalized impulse response functions which are pre-requisites for a generalized integro-differential mathematical model describing the dynamic behaviour of the structures to seaway excitation.

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.

PubMed

Coriani, Sonia; Høst, Stinne; Jansík, Branislav; Thøgersen, Lea; Olsen, Jeppe; Jørgensen, Poul; Reine, Simen; Pawłowski, Filip; Helgaker, Trygve; Sałek, Paweł

2007-04-21

A linear-scaling implementation of Hartree-Fock and Kohn-Sham self-consistent field theories for the calculation of frequency-dependent molecular response properties and excitation energies is presented, based on a nonredundant exponential parametrization of the one-electron density matrix in the atomic-orbital basis, avoiding the use of canonical orbitals. The response equations are solved iteratively, by an atomic-orbital subspace method equivalent to that of molecular-orbital theory. Important features of the subspace method are the use of paired trial vectors (to preserve the algebraic structure of the response equations), a nondiagonal preconditioner (for rapid convergence), and the generation of good initial guesses (for robust solution). As a result, the performance of the iterative method is the same as in canonical molecular-orbital theory, with five to ten iterations needed for convergence. As in traditional direct Hartree-Fock and Kohn-Sham theories, the calculations are dominated by the construction of the effective Fock/Kohn-Sham matrix, once in each iteration. Linear complexity is achieved by using sparse-matrix algebra, as illustrated in calculations of excitation energies and frequency-dependent polarizabilities of polyalanine peptides containing up to 1400 atoms.

Cascade flutter analysis with transient response aerodynamics

NASA Technical Reports Server (NTRS)

Bakhle, Milind A.; Mahajan, Aparajit J.; Keith, Theo G., Jr.; Stefko, George L.

1991-01-01

Two methods for calculating linear frequency domain aerodynamic coefficients from a time marching Full Potential cascade solver are developed and verified. In the first method, the Influence Coefficient, solutions to elemental problems are superposed to obtain the solutions for a cascade in which all blades are vibrating with a constant interblade phase angle. The elemental problem consists of a single blade in the cascade oscillating while the other blades remain stationary. In the second method, the Pulse Response, the response to the transient motion of a blade is used to calculate influence coefficients. This is done by calculating the Fourier Transforms of the blade motion and the response. Both methods are validated by comparison with the Harmonic Oscillation method and give accurate results. The aerodynamic coefficients obtained from these methods are used for frequency domain flutter calculations involving a typical section blade structural model. An eigenvalue problem is solved for each interblade phase angle mode and the eigenvalues are used to determine aeroelastic stability. Flutter calculations are performed for two examples over a range of subsonic Mach numbers.

Electronic Structure, Optical and Transport Properties of Double Perovskite La2NbMnO6: A Theoretical Understanding from DFT Calculations

NASA Astrophysics Data System (ADS)

Parrey, Khursheed Ahmad; Khandy, Shakeel Ahmad; Islam, Ishtihadah; Laref, Amel; Gupta, Dinesh C.; Niazi, Asad; Aziz, Anver; Ansari, S. G.; Khenata, R.; Rubab, Seemin

2018-03-01

Double perovskite La2NbMnO6 was systematically studied using the first-principles calculations. The structural, electronic, optical and transport properties of this compound were calculated. Spin resolved band structure predicted this material as a half-metal with an energy gap of 3.75 eV in spin down state. The optical coefficients including optical conductivity, reflectivity and electron energy loss are calculated for photon energy up to 30.00 eV to understand the optical response of this perovskite. The strong absorption of all the ultraviolet and infrared frequencies of the spectrum by this material may suggest the potential application of this material for the optoelectronic devices in ultraviolet and infra-red region. Also, the thermoelectric properties with a speculation from the half-metallic electronic structure are reported. Subsequently, the Seebeck coefficient, electrical and thermal conductivity coefficients are calculated to predict the thermoelectric figure of merit (zT), the maximum of which is found out to be 0.14 at 800 K.

AGARD standard aeroelastic configurations for dynamic response. Candidate configuration I.-wing 445.6

NASA Technical Reports Server (NTRS)

Yates, E. Carson, Jr.

1987-01-01

To promote the evaluation of existing and emerging unsteady aerodynamic codes and methods for applying them to aeroelastic problems, especially for the transonic range, a limited number of aerodynamic configurations and experimental dynamic response data sets are to be designated by the AGARD Structures and Materials Panel as standards for comparison. This set is a sequel to that established several years ago for comparisons of calculated and measured aerodynamic pressures and forces. This report presents the information needed to perform flutter calculations for the first candidate standard configuration for dynamic response along with the related experimental flutter data.

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

NASA Astrophysics Data System (ADS)

Smirnov, N. A.

2017-03-01

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

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

PubMed

Smirnov, N A

2017-03-15

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

Inverse load calculation procedure for offshore wind turbines and application to a 5-MW wind turbine support structure: Inverse load calculation procedure for offshore wind turbines

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

Pahn, T.; Rolfes, R.; Jonkman, J.

A significant number of wind turbines installed today have reached their designed service life of 20 years, and the number will rise continuously. Most of these turbines promise a more economical performance if they operate for more than 20 years. To assess a continued operation, we have to analyze the load-bearing capacity of the support structure with respect to site-specific conditions. Such an analysis requires the comparison of the loads used for the design of the support structure with the actual loads experienced. This publication presents the application of a so-called inverse load calculation to a 5-MW wind turbine supportmore » structure. The inverse load calculation determines external loads derived from a mechanical description of the support structure and from measured structural responses. Using numerical simulations with the software fast, we investigated the influence of wind-turbine-specific effects such as the wind turbine control or the dynamic interaction between the loads and the support structure to the presented inverse load calculation procedure. fast is used to study the inverse calculation of simultaneously acting wind and wave loads, which has not been carried out until now. Furthermore, the application of the inverse load calculation procedure to a real 5-MW wind turbine support structure is demonstrated. In terms of this practical application, setting up the mechanical system for the support structure using measurement data is discussed. The paper presents results for defined load cases and assesses the accuracy of the inversely derived dynamic loads for both the simulations and the practical application.« less

Dielectric Response at THz Frequencies of Fe Water Complexes and Their Interaction with O3 Calculated by Density Functional Theory

DTIC Science & Technology

2012-10-24

geometric arrangement of the atoms in a chemical system , at the maximal peak of the energy surface separating reactants from products . In the...Sonnenberg, M. Hada, M. Ehara, K. Toyota , R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda , O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery... using DFT. The calculation of ground state resonance structure is for the construction of parameterized dielectric response functions for excitation

Implementation of structural response sensitivity calculations in a large-scale finite-element analysis system

NASA Technical Reports Server (NTRS)

Giles, G. L.; Rogers, J. L., Jr.

1982-01-01

The implementation includes a generalized method for specifying element cross-sectional dimensions as design variables that can be used in analytically calculating derivatives of output quantities from static stress, vibration, and buckling analyses for both membrane and bending elements. Limited sample results for static displacements and stresses are presented to indicate the advantages of analytically calclating response derivatives compared to finite difference methods. Continuing developments to implement these procedures into an enhanced version of the system are also discussed.

Structural Dynamics Analysis and Research for FEA Modeling Method of a Light High Resolution CCD Camera

NASA Astrophysics Data System (ADS)

Sun, Jiwen; Wei, Ling; Fu, Danying

2002-01-01

resolution and wide swath. In order to assure its high optical precision smoothly passing the rigorous dynamic load of launch, it should be of high structural rigidity. Therefore, a careful study of the dynamic features of the camera structure should be performed. Pro/E. An interference examination is performed on the precise CAD model of the camera for mending the structural design. for the first time in China, and the analysis of structural dynamic of the camera is accomplished by applying the structural analysis code PATRAN and NASTRAN. The main research programs include: 1) the comparative calculation of modes analysis of the critical structure of the camera is achieved by using 4 nodes and 10 nodes tetrahedral elements respectively, so as to confirm the most reasonable general model; 2) through the modes analysis of the camera from several cases, the inherent frequencies and modes are obtained and further the rationality of the structural design of the camera is proved; 3) the static analysis of the camera under self gravity and overloads is completed and the relevant deformation and stress distributions are gained; 4) the response calculation of sine vibration of the camera is completed and the corresponding response curve and maximum acceleration response with corresponding frequencies are obtained. software technique is accurate and efficient. sensitivity, the dynamic design and engineering optimization of the critical structure of the camera are discussed. fundamental technology in design of forecoming space optical instruments.

Naval Waste Package Design Sensitivity

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

T. Schmitt

2006-12-13

The purpose of this calculation is to determine the sensitivity of the structural response of the Naval waste packages to varying inner cavity dimensions when subjected to a comer drop and tip-over from elevated surface. This calculation will also determine the sensitivity of the structural response of the Naval waste packages to the upper bound of the naval canister masses. The scope of this document is limited to reporting the calculation results in terms of through-wall stress intensities in the outer corrosion barrier. This calculation is intended for use in support of the preliminary design activities for the license applicationmore » design of the Naval waste package. It examines the effects of small changes between the naval canister and the inner vessel, and in these dimensions, the Naval Long waste package and Naval Short waste package are similar. Therefore, only the Naval Long waste package is used in this calculation and is based on the proposed potential designs presented by the drawings and sketches in References 2.1.10 to 2.1.17 and 2.1.20. All conclusions are valid for both the Naval Long and Naval Short waste packages.« less

Bonding and magnetic response properties of several toroid structures. Insights of the role of Ni2S2 as a building block from relativistic density functional theory calculations.

PubMed

Muñoz-Castro, Alvaro

2011-10-06

Relativistic density functional calculations were carried out on several nickel toroid mercaptides of the general formula [Ni(μ-SR)(2)](n), with the aim to characterize and analyze their stability and magnetic response properties, in order to gain more insights into their stabilization and size-dependent behavior. The Ni-ligand interaction has been studied by means projected density of states and energy decomposition analysis, which denotes its stabilizing character. The graphical representation of the response to an external magnetic field is applied for the very first time taking into account the spin-orbit term. This map allows one to clearly characterize the magnetic behavior inside and in the closeness of the toroid structure showing the prescence of paratropic ring currents inside the Ni(n) ring, and by contrast, diatropic currents confined in each Ni(2)S(2) motif denoting an aromatic behavior (in terms of magnetic criteria). The calculated data suggests that the Ni(2)S(2) moiety can be regarded as a stable constructing block, which can afford several toroid structures of different nuclearities in agreement with that reported in the experimental literature. In addition, the effects of the relativistic treatment over the magnetic response properties on these lighter compounds are denoted by comparing nonrelativistic, scalar relativistic, and scalar plus spin-orbit relativistic treatments, showing their acting, although nonpronunced, role.

Direct system parameter identification of mechanical structures with application to modal analysis

NASA Technical Reports Server (NTRS)

Leuridan, J. M.; Brown, D. L.; Allemang, R. J.

1982-01-01

In this paper a method is described to estimate mechanical structure characteristics in terms of mass, stiffness and damping matrices using measured force input and response data. The estimated matrices can be used to calculate a consistent set of damped natural frequencies and damping values, mode shapes and modal scale factors for the structure. The proposed technique is attractive as an experimental modal analysis method since the estimation of the matrices does not require previous estimation of frequency responses and since the method can be used, without any additional complications, for multiple force input structure testing.

Quantum chemical determination of Young's modulus of lignin. Calculations on a beta-O-4' model compound.

PubMed

Elder, Thomas

2007-11-01

The calculation of Young's modulus of lignin has been examined by subjecting a dimeric model compound to strain, coupled with the determination of energy and stress. The computational results, derived from quantum chemical calculations, are in agreement with available experimental results. Changes in geometry indicate that modifications in dihedral angles occur in response to linear strain. At larger levels of strain, bond rupture is evidenced by abrupt changes in energy, structure, and charge. Based on the current calculations, the bond scission may be occurring through a homolytic reaction between aliphatic carbon atoms. These results may have implications in the reactivity of lignin especially when subjected to processing methods that place large mechanical forces on the structure.

Ab-initio investigations for opto-electronic response of (Cd, Zn)Ga2Te4: Promising solar PV materials

NASA Astrophysics Data System (ADS)

Sahariya, Jagrati; Soni, Amit; Kumar, Pancham

2018-04-01

In this paper, the first principle calculations are performed to analyze the structural, electronic and optical behavior of promising solar materials (Cd,Zn)Ga2Te4. To perform these calculations we have used one of the most accurate Full Potential Linearized Augmented Plane Wave (FP-LAPW) method. The ground state properties of these compounds are confirmed over here after proper examination of energy and charge convergence using Perdew-Burke-Ernzerhof (PBE-sol) exchange correlation potential. The investigations performed such as energy band structure, Density of States (DOS), optical parameters like complex dielectric function and absorption co-efficient are discussed over here to understand the overall response of the chosen system.

NASA Langley developments in response calculations needed for failure and life prediction

NASA Technical Reports Server (NTRS)

Housner, Jerrold M.

1993-01-01

NASA Langley developments in response calculations needed for failure and life predictions are discussed. Topics covered include: structural failure analysis in concurrent engineering; accuracy of independent regional modeling demonstrated on classical example; functional interface method accurately joins incompatible finite element models; interface method for insertion of local detail modeling extended to curve pressurized fuselage window panel; interface concept for joining structural regions; motivation for coupled 2D-3D analysis; compression panel with discontinuous stiffener coupled 2D-3D model and axial surface strains at the middle of the hat stiffener; use of adaptive refinement with multiple methods; adaptive mesh refinement; and studies on quantity effect of bow-type initial imperfections on reliability of stiffened panels.

Vibration, performance, flutter and forced response characteristics of a large-scale propfan and its aeroelastic model

NASA Technical Reports Server (NTRS)

August, Richard; Kaza, Krishna Rao V.

1988-01-01

An investigation of the vibration, performance, flutter, and forced response of the large-scale propfan, SR7L, and its aeroelastic model, SR7A, has been performed by applying available structural and aeroelastic analytical codes and then correlating measured and calculated results. Finite element models of the blades were used to obtain modal frequencies, displacements, stresses and strains. These values were then used in conjunction with a 3-D, unsteady, lifting surface aerodynamic theory for the subsequent aeroelastic analyses of the blades. The agreement between measured and calculated frequencies and mode shapes for both models is very good. Calculated power coefficients correlate well with those measured for low advance ratios. Flutter results show that both propfans are stable at their respective design points. There is also good agreement between calculated and measured blade vibratory strains due to excitation resulting from yawed flow for the SR7A propfan. The similarity of structural and aeroelastic results show that the SR7A propfan simulates the SR7L characteristics.

Quantitative analysis of weak interactions by Lattice energy calculation, Hirshfeld surface and DFT studies of sulfamonomethoxine

NASA Astrophysics Data System (ADS)

Patel, Kinjal D.; Patel, Urmila H.

2017-01-01

Sulfamonomethoxine, 4-Amino-N-(6-methoxy-4-pyrimidinyl) benzenesulfonamide (C11H12N4O3S), is investigated by single crystal X-ray diffraction technique. Pair of N-H⋯N and C-H⋯O intermolecular interactions along with π···π interaction are responsible for the stability of the molecular packing of the structure. In order to understand the nature of the interactions and their quantitative contributions towards the crystal packing, the 3D Hirshfeld surface and 2D fingerprint plot analysis are carried out. PIXEL calculations are performed to determine the lattice energies correspond to intermolecular interactions in the crystal structure. Ab initio quantum chemical calculations of sulfamonomethoxine (SMM) have been performed by B3LYP method, using 6-31G** basis set with the help of Schrodinger software. The computed geometrical parameters are in good agreement with the experimental data. The Mulliken charge distribution, calculated using B3LYP method to confirm the presence of electron acceptor and electron donor atoms, responsible for intermolecular hydrogen bond interactions hence the molecular stability.

Spectral Response and Diagnostics of Biological Activity of Hydroxyl-Containing Aromatic Compounds

NASA Astrophysics Data System (ADS)

Tolstorozhev, G. B.; Mayer, G. V.; Bel'kov, M. V.; Shadyro, O. I.

2016-08-01

Using IR Fourier spectra and employing quantum-chemical calculations of electronic structure, spectra, and proton-acceptor properties, synthetic derivatives of aminophenol exhibiting biological activity in the suppression of herpes, influenza, and HIV viruses have been investigated from a new perspective, with the aim of establishing the spectral response of biological activity of the molecules. It has been experimentally established that the participation of the aminophenol hydroxyl group in intramolecular hydrogen bonds is characteristic of structures with antiviral properties. A quantum-chemical calculation of the proton-acceptor ability of the investigated aminophenol derivatives has shown that biologically active structures are characterized by a high proton-acceptor ability of oxygen of the hydroxyl group. A correlation that has been obtained among the formation of an intramolecular hydrogen bond, high proton-acceptor ability, and antiviral activity of substituted aminophenols enables us to predict the pharmacological properties of new medical preparations of the given class of compounds.

Observation of the nearly diurnal resonance of the earth using a laser strainmeter

NASA Technical Reports Server (NTRS)

Levine, J.

1978-01-01

The response of the Earth to the diurnal and semidiurnal tidal excitations was studied. Results show that there is significant structure in the response of the earth to tidal excitations near one cycle/sidereal day. This structure agrees with the resonance behavior predicted from the calculations of the forced elasticgravitational response of an elliptical, rotating earth with a liquid outer core. The data is used to test for possible preferred frames and spatial anisotropies. Upper bounds on the parameterized post-Newtonian (PPN) parameters were examined.

Evaluation of a Progressive Failure Analysis Methodology for Laminated Composite Structures

NASA Technical Reports Server (NTRS)

Sleight, David W.; Knight, Norman F., Jr.; Wang, John T.

1997-01-01

A progressive failure analysis methodology has been developed for predicting the nonlinear response and failure of laminated composite structures. The progressive failure analysis uses C plate and shell elements based on classical lamination theory to calculate the in-plane stresses. Several failure criteria, including the maximum strain criterion, Hashin's criterion, and Christensen's criterion, are used to predict the failure mechanisms. The progressive failure analysis model is implemented into a general purpose finite element code and can predict the damage and response of laminated composite structures from initial loading to final failure.

Frequency response function (FRF) based updating of a laser spot welded structure

NASA Astrophysics Data System (ADS)

Zin, M. S. Mohd; Rani, M. N. Abdul; Yunus, M. A.; Sani, M. S. M.; Wan Iskandar Mirza, W. I. I.; Mat Isa, A. A.

2018-04-01

The objective of this paper is to present frequency response function (FRF) based updating as a method for matching the finite element (FE) model of a laser spot welded structure with a physical test structure. The FE model of the welded structure was developed using CQUAD4 and CWELD element connectors, and NASTRAN was used to calculate the natural frequencies, mode shapes and FRF. Minimization of the discrepancies between the finite element and experimental FRFs was carried out using the exceptional numerical capability of NASTRAN Sol 200. The experimental work was performed under free-free boundary conditions using LMS SCADAS. Avast improvement in the finite element FRF was achieved using the frequency response function (FRF) based updating with two different objective functions proposed.

A singularity free approach to post glacial rebound calculations

NASA Technical Reports Server (NTRS)

Fang, Ming; Hager, Bradford H.

1994-01-01

Calculating the post glacial response of a viscoelastic Earth model using the exponential decay normal mode technique leads to intrinsic singularities if viscosity varies continuously as a function of radius. We develop a numerical implementation of the Complex Real Fourier transform (CRFT) method as an accurate and stable procedure to avoid these singularities. Using CRFT, we investigate the response of a set of Maxwell Earth models to surface loading. We find that the effect of expanding a layered viscosity structure into a continuously varying structure is to destroy the modes associated with the boundary between layers. Horizontal motion is more sensitive than vertical motion to the viscosity structure just below the lithosphere. Horizontal motion is less sensitive to the viscosity of the lower mantle than the vertical motion is. When the viscosity increases at 670 km depth by a factor of about 60, the response of the lower mantle is close to its elastic limit. Any further increase of the viscosity contrast at 670 km depth or further increase of viscosity as a continuous function of depth starting from 670 km depth is unlikely to be resolved.

Thermal/structural modeling of a large scale in situ overtest experiment for defense high level waste at the Waste Isolation Pilot Plant Facility

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

Morgan, H.S.; Stone, C.M.; Krieg, R.D.

Several large scale in situ experiments in bedded salt formations are currently underway at the Waste Isolation Pilot Plant (WIPP) near Carlsbad, New Mexico, USA. In these experiments, the thermal and creep responses of salt around several different underground room configurations are being measured. Data from the tests are to be compared to thermal and structural responses predicted in pretest reference calculations. The purpose of these comparisons is to evaluate computational models developed from laboratory data prior to fielding of the in situ experiments. In this paper, the computational models used in the pretest reference calculation for one of themore » large scale tests, The Overtest for Defense High Level Waste, are described; and the pretest computed thermal and structural responses are compared to early data from the experiment. The comparisons indicate that computed and measured temperatures for the test agree to within ten percent but that measured deformation rates are between two and three times greater than corresponsing computed rates. 10 figs., 3 tabs.« less

An alternative approach for computing seismic response with accidental eccentricity

NASA Astrophysics Data System (ADS)

Fan, Xuanhua; Yin, Jiacong; Sun, Shuli; Chen, Pu

2014-09-01

Accidental eccentricity is a non-standard assumption for seismic design of tall buildings. Taking it into consideration requires reanalysis of seismic resistance, which requires either time consuming computation of natural vibration of eccentric structures or finding a static displacement solution by applying an approximated equivalent torsional moment for each eccentric case. This study proposes an alternative modal response spectrum analysis (MRSA) approach to calculate seismic responses with accidental eccentricity. The proposed approach, called the Rayleigh Ritz Projection-MRSA (RRP-MRSA), is developed based on MRSA and two strategies: (a) a RRP method to obtain a fast calculation of approximate modes of eccentric structures; and (b) an approach to assemble mass matrices of eccentric structures. The efficiency of RRP-MRSA is tested via engineering examples and compared with the standard MRSA (ST-MRSA) and one approximate method, i.e., the equivalent torsional moment hybrid MRSA (ETM-MRSA). Numerical results show that RRP-MRSA not only achieves almost the same precision as ST-MRSA, and is much better than ETM-MRSA, but is also more economical. Thus, RRP-MRSA can be in place of current accidental eccentricity computations in seismic design.

An investigation of empennage buffeting

NASA Technical Reports Server (NTRS)

Lan, C. E.; Lee, I. G.

1986-01-01

Progress in the investigation of empennage buffeting in reviewed. In summary, the following tasks were accomplished: relevant literatures was reviewed; equations for calculating structural response were formulated; root-mean-square values of root bending moment for a 65-degree rigid delta wing were calculated and compared with data; and a water-tunnel test program for an F-18 model was completed.

A versatile approach to the study of the transient response of a submerged thin shell

NASA Astrophysics Data System (ADS)

Leblond, C.; Sigrist, J.-F.

2010-01-01

The transient response of submerged two-dimensional thin shell subjected to weak acoustical or mechanical excitations is addressed in this paper. The proposed approach is first exposed in a detailed manner: it is based on Laplace transform in time, in vacuo eigenvector expansion with time-dependent coefficients for the structural dynamics and boundary-integral formulation for the fluid. The projection of the fluid pressure on the in vacuo eigenvectors leads to a fully coupled system involving the modal time-dependent displacement coefficients, which are the problem unknowns. They are simply determined by matrix inversion in the Laplace domain. Application of the method to the response of a two-dimensional immersed shell to a weak acoustical excitation is then exposed: the proposed test-case corresponds to the design of immersed structures subjected to underwater explosions, which is of paramount importance in naval shipbuilding. Comparison of a numerical calculation based on the proposed approach with an analytical solution is exposed; versatility of the method is also highlighted by referring to "classical" FEM/FEM or FEM/BEM simulations. As a conspicuous feature of the method, calculation of the fluid response functions corresponding to a given geometry has to be performed once, allowing various simulations for different material properties of the structure, as well as for various excitations on the structure. This versatile approach can therefore be efficiently and extensively used for design purposes.

Modeling Blast Loading on Buried Reinforced Concrete Structures with Zapotec

DOE PAGES

Bessette, Greg C.

2008-01-01

A coupled Euler-Lagrange solution approach is used to model the response of a buried reinforced concrete structure subjected to a close-in detonation of a high explosive charge. The coupling algorithm is discussed along with a set of benchmark calculations involving detonations in clay and sand.

Measuring the Readability of Elementary Algebra Using the Cloze Technique.

ERIC Educational Resources Information Center

Kulm, Gerald

The relationship to readability of ten variables characterizing structural properties of mathematical prose was investigated in elementary algebra textbooks. Readability was measured by algebra student's responses to two forms of cloze tests. Linear and currilinear correlations were calculated between each structural variable and the cloze test.…

Study on safety level of RC beam bridges under earthquake

NASA Astrophysics Data System (ADS)

Zhao, Jun; Lin, Junqi; Liu, Jinlong; Li, Jia

2017-08-01

This study considers uncertainties in material strengths and the modeling which have important effects on structural resistance force based on reliability theory. After analyzing the destruction mechanism of a RC bridge, structural functions and the reliability were given, then the safety level of the piers of a reinforced concrete continuous girder bridge with stochastic structural parameters against earthquake was analyzed. Using response surface method to calculate the failure probabilities of bridge piers under high-level earthquake, their seismic reliability for different damage states within the design reference period were calculated applying two-stage design, which describes seismic safety level of the built bridges to some extent.

A new pseudopolymorph of diphenic acid and 4,4‧-bipyridine co-crystal: Structural and theoretical study

NASA Astrophysics Data System (ADS)

Soleimannejad, Janet; Nazarnia, Esfandiar; Stoeckli-Evans, Helen

2014-11-01

A new pseudopolymorph (B; tetragonal, I41/acd) of the cocrystal biphenyl-2,2‧-dicarboxylic acid (diphenic acid) and 4,4‧-bipyridine was synthesized. Its solid-state structure and supramolecular synthons responsible for extending the supramolecular network have been compared with those of the previously reported polymorph (A; triclinic, P1bar). DFT calculations at the B3LYP/6-311G++ (2d,2p) level have been performed. Energies of the intermolecular hydrogen bonds in the crystal structure were calculated and their electronic aspects were investigated by NBO and AIM analysis.

On the large scale structure of X-ray background sources

NASA Technical Reports Server (NTRS)

Bi, H. G.; Meszaros, A.; Meszaros, P.

1991-01-01

The large scale clustering of the sources responsible for the X-ray background is discussed, under the assumption of a discrete origin. The formalism necessary for calculating the X-ray spatial fluctuations in the most general case where the source density contrast in structures varies with redshift is developed. A comparison of this with observational limits is useful for obtaining information concerning various galaxy formation scenarios. The calculations presented show that a varying density contrast has a small impact on the expected X-ray fluctuations. This strengthens and extends previous conclusions concerning the size and comoving density of large scale structures at redshifts 0.5 between 4.0.

Characterization of Microgravity Environment on Mir

NASA Technical Reports Server (NTRS)

Kim, Hyoung; Kaouk, Mohamed

2000-01-01

This paper presents the microgravity analysis results using dynamic response data collected during the first phase of the Mir Structural Dynamics Experiment (MiSDE). Although MiSDE was designed and performed to verify structural dynamic models, it also provided information for determining microgravity characteristics of the structure. This study analyzed ambient responses acquired during orbital day-to-night and night-to-day transitions, crew treadmill and ergometer exercises, and intentional crew activities. Acceleration levels for one-third octave bands were calculated to characterize the microgravity environment of the station. Spectrograms were also used to analyze the time transient nature of the responses. Detailed theoretical background and analysis results will also be included in the final draft.

Simple nonlinear modelling of earthquake response in torsionally coupled R/C structures: A preliminary study

NASA Astrophysics Data System (ADS)

Saiidi, M.

1982-07-01

The equivalent of a single degree of freedom (SDOF) nonlinear model, the Q-model-13, was examined. The study intended to: (1) determine the seismic response of a torsionally coupled building based on the multidegree of freedom (MDOF) and (SDOF) nonlinear models; and (2) develop a simple SDOF nonlinear model to calculate displacement history of structures with eccentric centers of mass and stiffness. It is shown that planar models are able to yield qualitative estimates of the response of the building. The model is used to estimate the response of a hypothetical six-story frame wall reinforced concrete building with torsional coupling, using two different earthquake intensities. It is shown that the Q-Model-13 can lead to a satisfactory estimate of the response of the structure in both cases.

Three-dimensional structural damage localization system and method using layered two-dimensional array of capacitance sensors

NASA Technical Reports Server (NTRS)

Curry, Mark A (Inventor); Senibi, Simon D (Inventor); Banks, David L (Inventor)

2010-01-01

A system and method for detecting damage to a structure is provided. The system includes a voltage source and at least one capacitor formed as a layer within the structure and responsive to the voltage source. The system also includes at least one sensor responsive to the capacitor to sense a voltage of the capacitor. A controller responsive to the sensor determines if damage to the structure has occurred based on the variance of the voltage of the capacitor from a known reference value. A method for sensing damage to a structure involves providing a plurality of capacitors and a controller, and coupling the capacitors to at least one surface of the structure. A voltage of the capacitors is sensed using the controller, and the controller calculates a change in the voltage of the capacitors. The method can include signaling a display system if a change in the voltage occurs.

Use of Subsonic Kernel Function in an Influence-Coefficient Method of Aeroelastic Analysis and some Comparisons with Experiment

NASA Technical Reports Server (NTRS)

Sewall, John L.; Herr, Robert W.; Watkins, Charles E.

1960-01-01

This paper illustrates the development and application of an influence-coefficient method of analysis for calculating the response of a flexible wing in an airstream to an oscillating disturbing force and for treating such aeroelastic instabilities as flutter and divergence. Aerodynamic coefficients are derived on the basis of lifting - surface theory for subsonic compressible flow by use of the method presented in NASA Technical Report R-48. Application of the analysis is made to a uniform cantilever wing- tip tank configuration for which responses to a sinusoidal disturbing force and flutter speeds were measured over a range of subsonic Mach numbers and densities. Calculated responses and flutter speeds based on flexibility influence coefficients measured at nine stations are in good agreement with experiment, provided the aerodynamic load is distributed over the wing so that local centers of pressure very nearly coincide with these nine influence stations. The use of experimental values of bending and torsional structural damping coefficients in the analysis generally improved the agreement between calculated and experimental responses. Some calculations were made to study the effects on density on responses near the flutter conditions, and linear response trends were obtained over a wide range of densities.

A numerical comparison with an exact solution for the transient response of a cylinder immersed in a fluid. [computer simulated underwater tests to determine transient response of a submerged cylindrical shell

NASA Technical Reports Server (NTRS)

Giltrud, M. E.; Lucas, D. S.

1979-01-01

The transient response of an elastic cylindrical shell immersed in an acoustic media that is engulfed by a plane wave is determined numerically. The method applies to the USA-STAGS code which utilizes the finite element method for the structural analysis and the doubly asymptotic approximation for the fluid-structure interaction. The calculations are compared to an exact analysis for two separate loading cases: a plane step wave and an exponentially decaying plane wave.

Experimental visualization of covalent bonds and structural disorder in a gallium zinc oxynitride photocatalyst (Ga(1-x)Znx)(N(1-x)Ox): origin of visible light absorption.

PubMed

Yashima, Masatomo; Yamada, Hiroki; Maeda, Kazuhiko; Domen, Kazunari

2010-04-14

We present the experimental visualization of covalent bonding, positional disorders and split anion sites in visible-light responsive photocatalyst (Ga(0.885)Zn(0.115))(N(0.885)O(0.115)). ZnO alloying into GaN reduces the band gap, leading to the visible-light response. DFT calculations indicated no significant difference in band gap between structural models with and without split sites.

The analysis of dynamic characteristics and wind-induced displacement response of space Beam String Structure

NASA Astrophysics Data System (ADS)

Chen, Yong Jian; Feng, Zhen Fa; Qi, Ai; Huang, Ying

2018-06-01

The Beam String Structure structural system, also called BSS, has the advantages of lighter dead weight and greater flexibility. The wind load is the main design control factor. The dynamic characteristics and wind-induced displacement response of BSS are studied by the finite element method. The roof structure of the stadium roof of the Fuzhou Olympic Sports Center is the engineering background. 1)The numerical model was built by ANSYS, by shape finding, determine the initial stress state of structural members such as external cables; 2)From the analysis of dynamic characteristics, the main mode of vibration is the vibration of cables; 3)The wind speed spectrum of MATLAB generation structure is obtained by AR method, the structural response of the structure under static wind load and fluctuating wind load is calculated. From the analysis result, considering the equivalent static wind load of BSS , the design of adverse wind is not safe, and the fluctuating wind load should be taken into account.

The calculation of molecular Eigen-frequencies

NASA Technical Reports Server (NTRS)

Lindemann, F. A.

1984-01-01

A method of determining molecular eigen-frequencies based on the function of Einstein expressing the variation of the atomic heat of various elements is proposed. It is shown that the same equation can be utilized to calculate both atomic heat and optically identifiably eigen-frequencies - at least to an order of magnitude - suggesting that in both cases the same oscillating structure is responsible.

Prediction of peak response values of structures with and without TMD subjected to random pedestrian flows

NASA Astrophysics Data System (ADS)

Lievens, Klaus; Van Nimmen, Katrien; Lombaert, Geert; De Roeck, Guido; Van den Broeck, Peter

2016-09-01

In civil engineering and architecture, the availability of high strength materials and advanced calculation techniques enables the construction of slender footbridges, generally highly sensitive to human-induced excitation. Due to the inherent random character of the human-induced walking load, variability on the pedestrian characteristics must be considered in the response simulation. To assess the vibration serviceability of the footbridge, the statistics of the stochastic dynamic response are evaluated by considering the instantaneous peak responses in a time range. Therefore, a large number of time windows are needed to calculate the mean value and standard deviation of the instantaneous peak values. An alternative method to evaluate the statistics is based on the standard deviation of the response and a characteristic frequency as proposed in wind engineering applications. In this paper, the accuracy of this method is evaluated for human-induced vibrations. The methods are first compared for a group of pedestrians crossing a lightly damped footbridge. Small differences of the instantaneous peak value were found by the method using second order statistics. Afterwards, a TMD tuned to reduce the peak acceleration to a comfort value, was added to the structure. The comparison between both methods in made and the accuracy is verified. It is found that the TMD parameters are tuned sufficiently and good agreements between the two methods are found for the estimation of the instantaneous peak response for a strongly damped structure.

The Dimensionality of Cognitive Structure: A MIRT Approach and the Use of Subscores

ERIC Educational Resources Information Center

Cheng, Yi-Ling

2016-01-01

The present study explored the dimensionality of cognitive structure from two approaches. The first approach used a famous relation between Visual Spatial Working Memory (VSWM) and calculation to demonstrate the multidimensional item response analyses when true dimensions are unknown. The second approach explored the detectability of dimensions by…

Research on the design of fixture for motor vibration test

NASA Astrophysics Data System (ADS)

Shen, W. X.; Ma, W. S.; Zhang, L. W.

2018-03-01

The vibration reliability of the new energy automobile motor plays a very important role in driving safety, so it is very important to test the vibration durability of the motor. In the vibration test process, the fixture is very important, simulated road spectrum signal vibration can be transmitted without distortion to the motor through the fixture, fixture design directly affect the result of vibration endurance test. On the basis of new energy electric vehicle motor concrete structure, Two fixture design and fixture installation schemes for lateral cantilever type and base bearing type are put forward in this article, the selection of material, weighting process, middle alignment process and manufacturing process are summarized.The modal analysis and frequency response calculation of the fixture are carried out in this design, combine with influence caused by fixture height and structure profile on response frequency, the response frequency of each order of the fixture is calculated, then ultimately achieve the purpose of guiding the design.

Electronic structure, dielectric response, and surface charge distribution of RGD (1FUV) peptide.

PubMed

Adhikari, Puja; Wen, Amy M; French, Roger H; Parsegian, V Adrian; Steinmetz, Nicole F; Podgornik, Rudolf; Ching, Wai-Yim

2014-07-08

Long and short range molecular interactions govern molecular recognition and self-assembly of biological macromolecules. Microscopic parameters in the theories of these molecular interactions are either phenomenological or need to be calculated within a microscopic theory. We report a unified methodology for the ab initio quantum mechanical (QM) calculation that yields all the microscopic parameters, namely the partial charges as well as the frequency-dependent dielectric response function, that can then be taken as input for macroscopic theories of electrostatic, polar, and van der Waals-London dispersion intermolecular forces. We apply this methodology to obtain the electronic structure of the cyclic tripeptide RGD-4C (1FUV). This ab initio unified methodology yields the relevant parameters entering the long range interactions of biological macromolecules, providing accurate data for the partial charge distribution and the frequency-dependent dielectric response function of this peptide. These microscopic parameters determine the range and strength of the intricate intermolecular interactions between potential docking sites of the RGD-4C ligand and its integrin receptor.

Analysis of structural response data using discrete modal filters. M.S. Thesis

NASA Technical Reports Server (NTRS)

Freudinger, Lawrence C.

1991-01-01

The application of reciprocal modal vectors to the analysis of structural response data is described. Reciprocal modal vectors are constructed using an existing experimental modal model and an existing frequency response matrix of a structure, and can be assembled into a matrix that effectively transforms the data from the physical space to a modal space within a particular frequency range. In other words, the weighting matrix necessary for modal vector orthogonality (typically the mass matrix) is contained within the reciprocal model matrix. The underlying goal of this work is mostly directed toward observing the modal state responses in the presence of unknown, possibly closed loop forcing functions, thus having an impact on both operating data analysis techniques and independent modal space control techniques. This study investigates the behavior of reciprocol modal vectors as modal filters with respect to certain calculation parameters and their performance with perturbed system frequency response data.

An Analytical Solution for Transient Thermal Response of an Insulated Structure

NASA Technical Reports Server (NTRS)

Blosser, Max L.

2012-01-01

An analytical solution was derived for the transient response of an insulated aerospace vehicle structure subjected to a simplified heat pulse. This simplified problem approximates the thermal response of a thermal protection system of an atmospheric entry vehicle. The exact analytical solution is solely a function of two non-dimensional parameters. A simpler function of these two parameters was developed to approximate the maximum structural temperature over a wide range of parameter values. Techniques were developed to choose constant, effective properties to represent the relevant temperature and pressure-dependent properties for the insulator and structure. A technique was also developed to map a time-varying surface temperature history to an equivalent square heat pulse. Using these techniques, the maximum structural temperature rise was calculated using the analytical solutions and shown to typically agree with finite element simulations within 10 to 20 percent over the relevant range of parameters studied.

LANDSAT-D MSS/TM tuned orbital jitter analysis model LDS900

NASA Technical Reports Server (NTRS)

Pollak, T. E.

1981-01-01

The final LANDSAT-D orbital dynamic math model (LSD900), comprised of all test validated substructures, was used to evaluate the jitter response of the MSS/TM experiments. A dynamic forced response analysis was performed at both the MSS and TM locations on all structural modes considered (thru 200 Hz). The analysis determined the roll angular response of the MSS/TM experiments to improve excitation generated by component operation. Cross axis and cross experiment responses were also calculated. The excitations were analytically represented by seven and nine term Fourier series approximations, for the MSS and TM experiment respectively, which enabled linear harmonic solution techniques to be applied to response calculations. Single worst case jitter was estimated by variations of the eigenvalue spectrum of model LSD 900. The probability of any worst case mode occurrence was investigated.

A normal mode treatment of semi-diurnal body tides on an aspherical, rotating and anelastic Earth

NASA Astrophysics Data System (ADS)

Lau, Harriet C. P.; Yang, Hsin-Ying; Tromp, Jeroen; Mitrovica, Jerry X.; Latychev, Konstantin; Al-Attar, David

2015-08-01

Normal mode treatments of the Earth's body tide response were developed in the 1980s to account for the effects of Earth rotation, ellipticity, anelasticity and resonant excitation within the diurnal band. Recent space-geodetic measurements of the Earth's crustal displacement in response to luni-solar tidal forcings have revealed geographical variations that are indicative of aspherical deep mantle structure, thus providing a novel data set for constraining deep mantle elastic and density structure. In light of this, we make use of advances in seismic free oscillation literature to develop a new, generalized normal mode theory for the tidal response within the semi-diurnal and long-period tidal band. Our theory involves a perturbation method that permits an efficient calculation of the impact of aspherical structure on the tidal response. In addition, we introduce a normal mode treatment of anelasticity that is distinct from both earlier work in body tides and the approach adopted in free oscillation seismology. We present several simple numerical applications of the new theory. First, we compute the tidal response of a spherically symmetric, non-rotating, elastic and isotropic Earth model and demonstrate that our predictions match those based on standard Love number theory. Second, we compute perturbations to this response associated with mantle anelasticity and demonstrate that the usual set of seismic modes adopted for this purpose must be augmented by a family of relaxation modes to accurately capture the full effect of anelasticity on the body tide response. Finally, we explore aspherical effects including rotation and we benchmark results from several illustrative case studies of aspherical Earth structure against independent finite-volume numerical calculations of the semi-diurnal body tide response. These tests confirm the accuracy of the normal mode methodology to at least the level of numerical error in the finite-volume predictions. They also demonstrate that full coupling of normal modes, rather than group coupling, is necessary for accurate predictions of the body tide response.

Modeling of the Temperature-dependent Spectral Response of In(1-x)Ga(x)Sb Infrared Photodetectors

NASA Technical Reports Server (NTRS)

Gonzalex-Cuevas, Juan A.; Refaat, Tamer F.; Abedin, M. Nurul; Elsayed-Ali, Hani E.

2006-01-01

A model of the spectral responsivity of In(1-x) Ga(x) Sb p-n junction infrared photodetectors has been developed. This model is based on calculations of the photogenerated and diffusion currents in the device. Expressions for the carrier mobilities, absorption coefficient and normal-incidence reflectivity as a function of temperature were derived from extensions made to Adachi and Caughey-Thomas models. Contributions from the Auger recombination mechanism, which increase with a rise in temperature, have also been considered. The responsivity was evaluated for different doping levels, diffusion depths, operating temperatures, and photon energies. Parameters calculated from the model were compared with available experimental data, and good agreement was obtained. These theoretical calculations help to better understand the electro-optical behavior of In(1-x) Ga(x) Sb photodetectors, and can be utilized for performance enhancement through optimization of the device structure.

Research on response spectrum of dam based on scenario earthquake

NASA Astrophysics Data System (ADS)

Zhang, Xiaoliang; Zhang, Yushan

2017-10-01

Taking a large hydropower station as an example, the response spectrum based on scenario earthquake is determined. Firstly, the potential source of greatest contribution to the site is determined on the basis of the results of probabilistic seismic hazard analysis (PSHA). Secondly, the magnitude and epicentral distance of the scenario earthquake are calculated according to the main faults and historical earthquake of the potential seismic source zone. Finally, the response spectrum of scenario earthquake is calculated using the Next Generation Attenuation (NGA) relations. The response spectrum based on scenario earthquake method is less than the probability-consistent response spectrum obtained by PSHA method. The empirical analysis shows that the response spectrum of scenario earthquake considers the probability level and the structural factors, and combines the advantages of the deterministic and probabilistic seismic hazard analysis methods. It is easy for people to accept and provide basis for seismic engineering of hydraulic engineering.

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

NASA Technical Reports Server (NTRS)

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

1976-01-01

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

Simulations of resonant Raman response in bundles of semiconductor carbon nanotubes

NASA Astrophysics Data System (ADS)

Roslyak, Oleksiy; Doorn, Stephen; Haroz, Erik; Duque, Juan; Crochet, Jared; Telg, Hagen; Hight Walker, Angela; Simpson, Jeffrey; Piryatinski, Andrei

This work is motivated by experimental study of resonant Raman response associated with E22 exciton state coupled to G+-mode vibrational mode in bundles of (6,5) semiconductor carbon nanotubes. In order to provide an insight into experimental data, we model Raman excitation spectra using our modified discrete dipole approximation (DDA) method. The calculations account for the exciton states polarized along and across the nanotube axis that are characterized by a small energy splitting. Strong polarization of the nanotubes forming the bundle results in the exciton state mixing whose spectroscopic signatures such as peaks positions, line widths, and depolarization ratio are calculated and compared to the experiment. Furthermore, the effects of the energy and structural disorder, as well as structural defects within the bundle are also examined and compared with the experimental data.

Modeling and control of flexible space structures

NASA Technical Reports Server (NTRS)

Wie, B.; Bryson, A. E., Jr.

1981-01-01

The effects of actuator and sensor locations on transfer function zeros are investigated, using uniform bars and beams as generic models of flexible space structures. It is shown how finite element codes may be used directly to calculate transfer function zeros. The impulse response predicted by finite-dimensional models is compared with the exact impulse response predicted by the infinite dimensional models. It is shown that some flexible structures behave as if there were a direct transmission between actuator and sensor (equal numbers of zeros and poles in the transfer function). Finally, natural damping models for a vibrating beam are investigated since natural damping has a strong influence on the appropriate active control logic for a flexible structure.

First-Principles Study of Antimony Doping Effects on the Iron-Based Superconductor CaFe(SbxAs1-x)2

NASA Astrophysics Data System (ADS)

Nagai, Yuki; Nakamura, Hiroki; Machida, Masahiko; Kuroki, Kazuhiko

2015-09-01

We study antimony doping effects on the iron-based superconductor CaFe(SbxAs1-x)2 by using the first-principles calculation. The calculations reveal that the substitution of a doped antimony atom into As of the chainlike As layers is more stable than that into FeAs layers. This prediction can be checked by experiments. Our results suggest that doping homologous elements into the chainlike As layers, which only exist in the novel 112 system, is responsible for rising up the critical temperature. We discuss antimony doping effects on the electronic structure. It is found that the calculated band structures with and without the antimony doping are similar to each other within our framework.

Density functional theory determination of structural and electronic properties of struvite.

PubMed

Romanowski, Zbigniew; Kempisty, Paweł; Prywer, Jolanta; Krukowski, Stanisław; Torzewska, Agnieszka

2010-07-29

Crystallographic structure, total energy, electronic structure, and the most important elastic properties of struvite, NH(4)MgPO(4).6H(2)O, the main component of infectious urinary stones, are presented. The calculations were performed using ab initio full-electron calculations within the density functional theory-generalized gradient approximation (DFT-GGA) framework. The obtained crystallographic symmetry and the calculated lattice parameters and also the elastic constants are in good agreement with the experimental data. The elastic properties are essential for establishing an optimal response of urinary stones during shock-wave lithotripsy. The calculated electronic charge distribution confirms the layered structure of the struvite crystals. The polar character of the crystal, well-known from crystal growth experiments, was also confirmed by the magnitude of spontaneous polarization which was obtained from direct determination of the electrical dipole density. The calculated value of spontaneous polarization is equal to -8.8 microC cm(-2). This feature may play a key role in struvite crystallization, electrically binding the charged active impurities and other active species, and consequently determining urinary stone formation. We also present the results of our own experiment of the mineralization of struvite induced to growth by Proteus bacteria which are mainly isolated from infectious urinary stones.

Structural, optoelectronic, and thermoelectric properties of AZn13 (A=Na, K, Ca, Sr, Ba) compounds

NASA Astrophysics Data System (ADS)

Basit, Abdul; Murtaza, G.; Mahmood, Asif; Yar, Abdullah; Muhammad, S.

2016-08-01

We report the structural, electronic, optical, and thermoelectric properties of the five cubic alkali-earth transition-metals AZn13 (A-Na, K, Ca, Sr, Ba) using density functional theory. Structural properties, electronic structures and optical behaviors are calculated explicitly via highly accurate contemporary full potential-linearized augmented plane wave (FP-LAPW) method. The investigated ground state data of these materials is quite close to the experimental information. The modified Becke-Johnson (mBJ) predicts the intermetallic nature of AZn13 (A-Na, K, Ca, Sr, Ba) materials. The complex dielectric function of these intermetallic compounds has been calculated and the observed noticeable peaks are examined through mBJ. With the help of complex dielectric function, the other important optical parameters like reflectivities, conductivities and refractive indices of AZn13 (A-Na, K, Ca, Sr, Ba) have been calculated as a function of energy. The optical response suggests that AZn13 (A-Na, K, Ca, Sr, Ba) compounds can be used for the optoelectronic devices. Further, the thermoelectric properties have been calculated through BoltzTraP program, the calculated values for different thermoelectric parameters recommend that these AZn13 (A-Na, K, Ca, Sr, Ba) materials are the suitable candidates for thermoelectric applications.

Experimental validation of a structural damage detection method based on marginal Hilbert spectrum

NASA Astrophysics Data System (ADS)

Banerji, Srishti; Roy, Timir B.; Sabamehr, Ardalan; Bagchi, Ashutosh

2017-04-01

Structural Health Monitoring (SHM) using dynamic characteristics of structures is crucial for early damage detection. Damage detection can be performed by capturing and assessing structural responses. Instrumented structures are monitored by analyzing the responses recorded by deployed sensors in the form of signals. Signal processing is an important tool for the processing of the collected data to diagnose anomalies in structural behavior. The vibration signature of the structure varies with damage. In order to attain effective damage detection, preservation of non-linear and non-stationary features of real structural responses is important. Decomposition of the signals into Intrinsic Mode Functions (IMF) by Empirical Mode Decomposition (EMD) and application of Hilbert-Huang Transform (HHT) addresses the time-varying instantaneous properties of the structural response. The energy distribution among different vibration modes of the intact and damaged structure depicted by Marginal Hilbert Spectrum (MHS) detects location and severity of the damage. The present work investigates damage detection analytically and experimentally by employing MHS. The testing of this methodology for different damage scenarios of a frame structure resulted in its accurate damage identification. The sensitivity of Hilbert Spectral Analysis (HSA) is assessed with varying frequencies and damage locations by means of calculating Damage Indices (DI) from the Hilbert spectrum curves of the undamaged and damaged structures.

Fast-Running Aeroelastic Code Based on Unsteady Linearized Aerodynamic Solver Developed

NASA Technical Reports Server (NTRS)

Reddy, T. S. R.; Bakhle, Milind A.; Keith, T., Jr.

2003-01-01

The NASA Glenn Research Center has been developing aeroelastic analyses for turbomachines for use by NASA and industry. An aeroelastic analysis consists of a structural dynamic model, an unsteady aerodynamic model, and a procedure to couple the two models. The structural models are well developed. Hence, most of the development for the aeroelastic analysis of turbomachines has involved adapting and using unsteady aerodynamic models. Two methods are used in developing unsteady aerodynamic analysis procedures for the flutter and forced response of turbomachines: (1) the time domain method and (2) the frequency domain method. Codes based on time domain methods require considerable computational time and, hence, cannot be used during the design process. Frequency domain methods eliminate the time dependence by assuming harmonic motion and, hence, require less computational time. Early frequency domain analyses methods neglected the important physics of steady loading on the analyses for simplicity. A fast-running unsteady aerodynamic code, LINFLUX, which includes steady loading and is based on the frequency domain method, has been modified for flutter and response calculations. LINFLUX, solves unsteady linearized Euler equations for calculating the unsteady aerodynamic forces on the blades, starting from a steady nonlinear aerodynamic solution. First, we obtained a steady aerodynamic solution for a given flow condition using the nonlinear unsteady aerodynamic code TURBO. A blade vibration analysis was done to determine the frequencies and mode shapes of the vibrating blades, and an interface code was used to convert the steady aerodynamic solution to a form required by LINFLUX. A preprocessor was used to interpolate the mode shapes from the structural dynamic mesh onto the computational dynamics mesh. Then, we used LINFLUX to calculate the unsteady aerodynamic forces for a given mode, frequency, and phase angle. A postprocessor read these unsteady pressures and calculated the generalized aerodynamic forces, eigenvalues, and response amplitudes. The eigenvalues determine the flutter frequency and damping. As a test case, the flutter of a helical fan was calculated with LINFLUX and compared with calculations from TURBO-AE, a nonlinear time domain code, and from ASTROP2, a code based on linear unsteady aerodynamics.

Exchange potential from the common energy denominator approximation for the Kohn-Sham Green's function: Application to (hyper)polarizabilities of molecular chains

NASA Astrophysics Data System (ADS)

Grüning, M.; Gritsenko, O. V.; Baerends, E. J.

2002-04-01

An approximate Kohn-Sham (KS) exchange potential vxσCEDA is developed, based on the common energy denominator approximation (CEDA) for the static orbital Green's function, which preserves the essential structure of the density response function. vxσCEDA is an explicit functional of the occupied KS orbitals, which has the Slater vSσ and response vrespσCEDA potentials as its components. The latter exhibits the characteristic step structure with "diagonal" contributions from the orbital densities |ψiσ|2, as well as "off-diagonal" ones from the occupied-occupied orbital products ψiσψj(≠1)σ*. Comparison of the results of atomic and molecular ground-state CEDA calculations with those of the Krieger-Li-Iafrate (KLI), exact exchange (EXX), and Hartree-Fock (HF) methods show, that both KLI and CEDA potentials can be considered as very good analytical "closure approximations" to the exact KS exchange potential. The total CEDA and KLI energies nearly coincide with the EXX ones and the corresponding orbital energies ɛiσ are rather close to each other for the light atoms and small molecules considered. The CEDA, KLI, EXX-ɛiσ values provide the qualitatively correct order of ionizations and they give an estimate of VIPs comparable to that of the HF Koopmans' theorem. However, the additional off-diagonal orbital structure of vxσCEDA appears to be essential for the calculated response properties of molecular chains. KLI already considerably improves the calculated (hyper)polarizabilities of the prototype hydrogen chains Hn over local density approximation (LDA) and standard generalized gradient approximations (GGAs), while the CEDA results are definitely an improvement over the KLI ones. The reasons of this success are the specific orbital structures of the CEDA and KLI response potentials, which produce in an external field an ultranonlocal field-counteracting exchange potential.

An Unstructured Finite Volume Approach for Structural Dynamics in Response to Fluid Motions.

PubMed

Xia, Guohua; Lin, Ching-Long

2008-04-01

A new cell-vortex unstructured finite volume method for structural dynamics is assessed for simulations of structural dynamics in response to fluid motions. A robust implicit dual-time stepping method is employed to obtain time accurate solutions. The resulting system of algebraic equations is matrix-free and allows solid elements to include structure thickness, inertia, and structural stresses for accurate predictions of structural responses and stress distributions. The method is coupled with a fluid dynamics solver for fluid-structure interaction, providing a viable alternative to the finite element method for structural dynamics calculations. A mesh sensitivity test indicates that the finite volume method is at least of second-order accuracy. The method is validated by the problem of vortex-induced vibration of an elastic plate with different initial conditions and material properties. The results are in good agreement with existing numerical data and analytical solutions. The method is then applied to simulate a channel flow with an elastic wall. The effects of wall inertia and structural stresses on the fluid flow are investigated.

The Singularity Mystery Associated with a Radially Continuous Maxwell Viscoelastic Structure

NASA Technical Reports Server (NTRS)

Fang, Ming; Hager, Bradford H.

1995-01-01

The singularity problem associated with a radially continuous Maxwell viscoclastic structure is investigated. A special tool called the isolation function is developed. Results calculated using the isolation function show that the discrete model assumption is no longer valid when the viscoelastic parameter becomes a continuous function of radius. Continuous variations in the upper mantle viscoelastic parameter are especially powerful in destroying the mode-like structures. The contribution to the load Love numbers of the singularities is sensitive to the convexity of the viscoelastic parameter models. The difference between the vertical response and the horizontal response found in layered viscoelastic parameter models remains with continuous models.

Wind turbine design codes: A comparison of the structural response

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

Buhl, M.L. Jr.; Wright, A.D.; Pierce, K.G.

2000-03-01

The National Wind Technology Center (NWTC) of the National Renewable Energy Laboratory is continuing a comparison of several computer codes used in the design and analysis of wind turbines. The second part of this comparison determined how well the programs predict the structural response of wind turbines. In this paper, the authors compare the structural response for four programs: ADAMS, BLADED, FAST{_}AD, and YawDyn. ADAMS is a commercial, multibody-dynamics code from Mechanical Dynamics, Inc. BLADED is a commercial, performance and structural-response code from Garrad Hassan and Partners Limited. FAST{_}AD is a structural-response code developed by Oregon State University and themore » University of Utah for the NWTC. YawDyn is a structural-response code developed by the University of Utah for the NWTC. ADAMS, FAST{_}AD, and YawDyn use the University of Utah's AeroDyn subroutine package for calculating aerodynamic forces. Although errors were found in all the codes during this study, once they were fixed, the codes agreed surprisingly well for most of the cases and configurations that were evaluated. One unresolved discrepancy between BLADED and the AeroDyn-based codes was when there was blade and/or teeter motion in addition to a large yaw error.« less

Theoretical study of thermopower behavior of LaFeO3 compound in high temperature region

NASA Astrophysics Data System (ADS)

Singh, Saurabh; Shastri, Shivprasad S.; Pandey, Sudhir K.

2018-04-01

The electronic structure and thermopower (α) behavior of LaFeO3 compound were investigated by combining the ab-initio electronic structures and Boltzmann transport calculations. LSDA plus Hubbard U (U = 5 eV) calculation on G-type anti-ferromagnetic (AFM) configuration gives an energy gap of ˜2 eV, which is very close to the experimentally reported energy gap. The calculated values of effective mass of holes (mh*) in valance band (VB) are found ˜4 times that of the effective mass of electrons (me*) in conduction band (CB). The large effective masses of holes are responsible for the large and positive thermopower exhibited by this compound. The calculated values of α using BoltzTraP code are found to be large and positive in the 300-1200 K temperature range, which is in agreement with the experimentally reported data.

ON NONSTATIONARY STOCHASTIC MODELS FOR EARTHQUAKES.

USGS Publications Warehouse

Safak, Erdal; Boore, David M.

1986-01-01

A seismological stochastic model for earthquake ground-motion description is presented. Seismological models are based on the physical properties of the source and the medium and have significant advantages over the widely used empirical models. The model discussed here provides a convenient form for estimating structural response by using random vibration theory. A commonly used random process for ground acceleration, filtered white-noise multiplied by an envelope function, introduces some errors in response calculations for structures whose periods are longer than the faulting duration. An alternate random process, filtered shot-noise process, eliminates these errors.

A Density Functional Approach to Polarizable Models: A Kim-Gordon-Response Density Interaction Potential for Molecular Simulations

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

Tabacchi, G; Hutter, J; Mundy, C

2005-04-07

A combined linear response--frozen electron density model has been implemented in a molecular dynamics scheme derived from an extended Lagrangian formalism. This approach is based on a partition of the electronic charge distribution into a frozen region described by Kim-Gordon theory, and a response contribution determined by the instaneous ionic configuration of the system. The method is free from empirical pair-potentials and the parameterization protocol involves only calculations on properly chosen subsystems. They apply this method to a series of alkali halides in different physical phases and are able to reproduce experimental structural and thermodynamic properties with an accuracy comparablemore » to Kohn-Sham density functional calculations.« less

Track structure simulations at relativistic energies: an update on cross section calculations

NASA Astrophysics Data System (ADS)

Dingfelder, Michael

Charged particle track structure simulations follow the primary, as well as all (produced) sec-ondary particles in an event-by-event matter, from starting or ejection energies down to total stopping. They provide detailed information on the spacial distributions of energy depositions, interaction types, and radical species produced. These quantities provide a starting point to describe the interaction of the radiation with matter of biological interest and to explore and estimate the effects of radiation quality on various biological responses of these systems. Of special interest is liquid water which serves as surrogate for soft tissue. Ionization and excitation cross sections for bare charged particles can be calculated within the framework of the (relativistic) plane-wave Born approximation or the (relativistic) Bethe approximation. Both theories rely on a realistic model of the dielectric response function of the material under consideration and need to address relativistic medium polarization effects like the Fermi-density effect in a consistent way. In this talk we will review and present new and updated aspects of charged particle cross section calculations for relativistic heavy ions with liquid water and other materials of biological interest. This includes an updated model for the dielectric response function of liquid water to better reflect new data from inelastic X-ray scattering (IXS) experiments using synchrotron radiation and a model for the dielectric response function of calcium, which serves as a bone surrogate. We will also discuss the implementation of relativistic effect, especially of the Fermi-density effect into the cross section calculations. This work is supported by the National Aeronautics and Space Administration (NASA), grant no. NNJ04HF39G.

Physicochemical Parameters Affecting the Electrospray Ionization Efficiency of Amino Acids after Acylation

PubMed Central

2017-01-01

Electrospray ionization (ESI) is widely used in liquid chromatography coupled to mass spectrometry (LC–MS) for the analysis of biomolecules. However, the ESI process is still not completely understood, and it is often a matter of trial and error to enhance ESI efficiency and, hence, the response of a given set of compounds. In this work we performed a systematic study of the ESI response of 14 amino acids that were acylated with organic acid anhydrides of increasing chain length and with poly(ethylene glycol) (PEG) changing certain physicochemical properties in a predictable manner. By comparing the ESI response of 70 derivatives, we found that there was a strong correlation between the calculated molecular volume and the ESI response, while correlation with hydrophobicity (log P values), pKa, and the inverse calculated surface tension was significantly lower although still present, especially for individual derivatized amino acids with increasing acyl chain lengths. Acylation with PEG containing five ethylene glycol units led to the largest gain in ESI response. This response was maximal independent of the calculated physicochemical properties or the type of amino acid. Since no actual physicochemical data is available for most derivatized compounds, the responses were also used as input for a quantitative structure–property relationship (QSPR) model to find the best physicochemical descriptors relating to the ESI response from molecular structures using the amino acids and their derivatives as a reference set. A topological descriptor related to molecular size (SPAN) was isolated next to a descriptor related to the atomic composition and structural groups (BIC0). The validity of the model was checked with a test set of 43 additional compounds that were unrelated to amino acids. While prediction was generally good (R2 > 0.9), compounds containing halogen atoms or nitro groups gave a lower predicted ESI response. PMID:28737384

Calculating Nozzle Side Loads using Acceleration Measurements of Test-Based Models

NASA Technical Reports Server (NTRS)

Brown, Andrew M.; Ruf, Joe

2007-01-01

As part of a NASA/MSFC research program to evaluate the effect of different nozzle contours on the well-known but poorly characterized "side load" phenomena, we attempt to back out the net force on a sub-scale nozzle during cold-flow testing using acceleration measurements. Because modeling the test facility dynamics is problematic, new techniques for creating a "pseudo-model" of the facility and nozzle directly from modal test results are applied. Extensive verification procedures were undertaken, resulting in a loading scale factor necessary for agreement between test and model based frequency response functions. Side loads are then obtained by applying a wide-band random load onto the system model, obtaining nozzle response PSD's, and iterating both the amplitude and frequency of the input until a good comparison of the response with the measured response PSD for a specific time point is obtained. The final calculated loading can be used to compare different nozzle profiles for assessment during rocket engine nozzle development and as a basis for accurate design of the nozzle and engine structure to withstand these loads. The techniques applied within this procedure have extensive applicability to timely and accurate characterization of all test fixtures used for modal test.A viewgraph presentation on a model-test based pseudo-model used to calculate side loads on rocket engine nozzles is included. The topics include: 1) Side Loads in Rocket Nozzles; 2) Present Side Loads Research at NASA/MSFC; 3) Structural Dynamic Model Generation; 4) Pseudo-Model Generation; 5) Implementation; 6) Calibration of Pseudo-Model Response; 7) Pseudo-Model Response Verification; 8) Inverse Force Determination; 9) Results; and 10) Recent Work.

Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation function.

PubMed

Ohto, Tatsuhiko; Usui, Kota; Hasegawa, Taisuke; Bonn, Mischa; Nagata, Yuki

2015-09-28

Interfacial water structures have been studied intensively by probing the O-H stretch mode of water molecules using sum-frequency generation (SFG) spectroscopy. This surface-specific technique is finding increasingly widespread use, and accordingly, computational approaches to calculate SFG spectra using molecular dynamics (MD) trajectories of interfacial water molecules have been developed and employed to correlate specific spectral signatures with distinct interfacial water structures. Such simulations typically require relatively long (several nanoseconds) MD trajectories to allow reliable calculation of the SFG response functions through the dipole moment-polarizability time correlation function. These long trajectories limit the use of computationally expensive MD techniques such as ab initio MD and centroid MD simulations. Here, we present an efficient algorithm determining the SFG response from the surface-specific velocity-velocity correlation function (ssVVCF). This ssVVCF formalism allows us to calculate SFG spectra using a MD trajectory of only ∼100 ps, resulting in the substantial reduction of the computational costs, by almost an order of magnitude. We demonstrate that the O-H stretch SFG spectra at the water-air interface calculated by using the ssVVCF formalism well reproduce those calculated by using the dipole moment-polarizability time correlation function. Furthermore, we applied this ssVVCF technique for computing the SFG spectra from the ab initio MD trajectories with various density functionals. We report that the SFG responses computed from both ab initio MD simulations and MD simulations with an ab initio based force field model do not show a positive feature in its imaginary component at 3100 cm(-1).

Inclusion of Structural Flexibility in Design Load Analysis for Wave Energy Converters: Preprint

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

Guo, Yi; Yu, Yi-Hsiang; van Rij, Jennifer A

2017-08-14

Hydroelastic interactions, caused by ocean wave loading on wave energy devices with deformable structures, are studied in the time domain. A midfidelity, hybrid modeling approach of rigid-body and flexible-body dynamics is developed and implemented in an open-source simulation tool for wave energy converters (WEC-Sim) to simulate the dynamic responses of wave energy converter component structural deformations under wave loading. A generalized coordinate system, including degrees of freedom associated with rigid bodies, structural modes, and constraints connecting multiple bodies, is utilized. A simplified method of calculating stress loads and sectional bending moments is implemented, with the purpose of sizing and designingmore » wave energy converters. Results calculated using the method presented are verified with those of high-fidelity fluid-structure interaction simulations, as well as low-fidelity, frequency-domain, boundary element method analysis.« less

FILTSoft: A computational tool for microstrip planar filter design

NASA Astrophysics Data System (ADS)

Elsayed, M. H.; Abidin, Z. Z.; Dahlan, S. H.; Cholan N., A.; Ngu, Xavier T. I.; Majid, H. A.

2017-09-01

Filters are key component of any communication system to control spectrum and suppress interferences. Designing a filter involves long process as well as good understanding of the basic hardware technology. Hence this paper introduces an automated design tool based on Matlab-GUI, called the FILTSoft (acronym for Filter Design Software) to ease the process. FILTSoft is a user friendly filter design tool to aid, guide and expedite calculations from lumped elements level to microstrip structure. Users just have to provide the required filter specifications as well as the material description. FILTSoft will calculate and display the lumped element details, the planar filter structure, and the expected filter's response. An example of a lowpass filter design was calculated using FILTSoft and the results were validated through prototype measurement for comparison purposes.

Bound-nucleon response functions from the reaction /sup 40/Ca(e,e'p)/sup 39/K and nuclear-medium effects

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

Reffay-Pikeroen, D.; Bernheim, M.; Boffi, S.

1988-02-29

Longitudinal and transverse structure functions for the quasielastic reaction /sup 40/Ca(e,e'p)/sup 39/K/sup */ have been obtained. Their q dependences appear like those for free nucleons. However, the ratio of the longitudinal to transverse structure functions is found reduced by 30% relative to theoretical calculations.

Structural dynamics payload loads estimates

NASA Technical Reports Server (NTRS)

Engels, R. C.

1982-01-01

Methods for the prediction of loads on large space structures are discussed. Existing approaches to the problem of loads calculation are surveyed. A full scale version of an alternate numerical integration technique to solve the response part of a load cycle is presented, and a set of short cut versions of the algorithm developed. The implementation of these techniques using the software package developed is discussed.

Nonlinear interaction between underwater explosion bubble and structure based on fully coupled model

NASA Astrophysics Data System (ADS)

Zhang, A. M.; Wu, W. B.; Liu, Y. L.; Wang, Q. X.

2017-08-01

The interaction between an underwater explosion bubble and an elastic-plastic structure is a complex transient process, accompanying violent bubble collapsing, jet impact, penetration through the bubble, and large structural deformation. In the present study, the bubble dynamics are modeled using the boundary element method and the nonlinear transient structural response is modeled using the explicit finite element method. A new fully coupled 3D model is established through coupling the equations for the state variables of the fluid and structure and solving them as a set of coupled linear algebra equations. Based on the acceleration potential theory, the mutual dependence between the hydrodynamic load and the structural motion is decoupled. The pressure distribution in the flow field is calculated with the Bernoulli equation, where the partial derivative of the velocity potential in time is calculated using the boundary integral method to avoid numerical instabilities. To validate the present fully coupled model, the experiments of small-scale underwater explosion near a stiffened plate are carried out. High-speed imaging is used to capture the bubble behaviors and strain gauges are used to measure the strain response. The numerical results correspond well with the experimental data, in terms of bubble shapes and structural strain response. By both the loosely coupled model and the fully coupled model, the interaction between a bubble and a hollow spherical shell is studied. The bubble patterns vary with different parameters. When the fully coupled model and the loosely coupled model are advanced with the same time step, the error caused by the loosely coupled model becomes larger with the coupling effect becoming stronger. The fully coupled model is more stable than the loosely coupled model. Besides, the influences of the internal fluid on the dynamic response of the spherical shell are studied. At last, the case that the bubble interacts with an air-backed stiffened plate is simulated. The associated interesting physical phenomenon is obtained and expounded.

Vibration fatigue using modal decomposition

NASA Astrophysics Data System (ADS)

Mršnik, Matjaž; Slavič, Janko; Boltežar, Miha

2018-01-01

Vibration-fatigue analysis deals with the material fatigue of flexible structures operating close to natural frequencies. Based on the uniaxial stress response, calculated in the frequency domain, the high-cycle fatigue model using the S-N curve material data and the Palmgren-Miner hypothesis of damage accumulation is applied. The multiaxial criterion is used to obtain the equivalent uniaxial stress response followed by the spectral moment approach to the cycle-amplitude probability density estimation. The vibration-fatigue analysis relates the fatigue analysis in the frequency domain to the structural dynamics. However, once the stress response within a node is obtained, the physical model of the structure dictating that response is discarded and does not propagate through the fatigue-analysis procedure. The structural model can be used to evaluate how specific dynamic properties (e.g., damping, modal shapes) affect the damage intensity. A new approach based on modal decomposition is presented in this research that directly links the fatigue-damage intensity with the dynamic properties of the system. It thus offers a valuable insight into how different modes of vibration contribute to the total damage to the material. A numerical study was performed showing good agreement between results obtained using the newly presented approach with those obtained using the classical method, especially with regards to the distribution of damage intensity and critical point location. The presented approach also offers orders of magnitude faster calculation in comparison with the conventional procedure. Furthermore, it can be applied in a straightforward way to strain experimental modal analysis results, taking advantage of experimentally measured strains.

Electronic Structure, Dielectric Response, and Surface Charge Distribution of RGD (1FUV) Peptide

PubMed Central

Adhikari, Puja; Wen, Amy M.; French, Roger H.; Parsegian, V. Adrian; Steinmetz, Nicole F.; Podgornik, Rudolf; Ching, Wai-Yim

2014-01-01

Long and short range molecular interactions govern molecular recognition and self-assembly of biological macromolecules. Microscopic parameters in the theories of these molecular interactions are either phenomenological or need to be calculated within a microscopic theory. We report a unified methodology for the ab initio quantum mechanical (QM) calculation that yields all the microscopic parameters, namely the partial charges as well as the frequency-dependent dielectric response function, that can then be taken as input for macroscopic theories of electrostatic, polar, and van der Waals-London dispersion intermolecular forces. We apply this methodology to obtain the electronic structure of the cyclic tripeptide RGD-4C (1FUV). This ab initio unified methodology yields the relevant parameters entering the long range interactions of biological macromolecules, providing accurate data for the partial charge distribution and the frequency-dependent dielectric response function of this peptide. These microscopic parameters determine the range and strength of the intricate intermolecular interactions between potential docking sites of the RGD-4C ligand and its integrin receptor. PMID:25001596

SHARD - a SeisComP3 module for Structural Health Monitoring

NASA Astrophysics Data System (ADS)

Weber, B.; Becker, J.; Ellguth, E.; Henneberger, R.; Herrnkind, S.; Roessler, D.

2016-12-01

Monitoring building and structure response to strong earthquake ground shaking or human-induced vibrations in real-time forms the backbone of modern structural health monitoring (SHM). The continuous data transmission, processing and analysis reduces drastically the time decision makers need to plan for appropriate response to possible damages of high-priority buildings and structures. SHARD is a web browser based module using the SeisComp3 framework to monitor the structural health of buildings and other structures by calculating standard engineering seismology parameters and checking their exceedance in real-time. Thresholds can be defined, e.g. compliant with national building codes (IBC2000, DIN4149 or EC8), for PGA/PGV/PGD, response spectra and drift ratios. In case thresholds are exceeded automatic or operator driven reports are generated and send to the decision makers. SHARD also determines waveform quality in terms of data delay and variance to report sensor status. SHARD is the perfect tool for civil protection to monitor simultaneously multiple city-wide critical infrastructure as hospitals, schools, governmental buildings and structures as bridges, dams and power substations.

Quantum currents and pair correlation of electrons in a chain of localized dots

NASA Astrophysics Data System (ADS)

Morawetz, Klaus

2017-03-01

The quantum transport of electrons in a wire of localized dots by hopping, interaction and dissipation is calculated and a representation by an equivalent RCL circuit is found. The exact solution for the electric-field induced currents allows to discuss the role of virtual currents to decay initial correlations and Bloch oscillations. The dynamical response function in random phase approximation (RPA) is calculated analytically with the help of which the static structure function and pair correlation function are determined. The pair correlation function contains a form factor from the Brillouin zone and a structure factor caused by the localized dots in the wire.

Nonlocal response with local optics

NASA Astrophysics Data System (ADS)

Kong, Jiantao; Shvonski, Alexander J.; Kempa, Krzysztof

2018-04-01

For plasmonic systems too small for classical, local simulations to be valid, but too large for ab initio calculations to be computationally feasible, we developed a practical approach—a nonlocal-to-local mapping that enables the use of a modified local system to obtain the response due to nonlocal effects to lowest order, at the cost of higher structural complexity. In this approach, the nonlocal surface region of a metallic structure is mapped onto a local dielectric film, mathematically preserving the nonlocality of the entire system. The most significant feature of this approach is its full compatibility with conventional, highly efficient finite difference time domain (FDTD) simulation codes. Our optimized choice of mapping is based on the Feibelman's d -function formalism, and it produces an effective dielectric function of the local film that obeys all required sum rules, as well as the Kramers-Kronig causality relations. We demonstrate the power of our approach combined with an FDTD scheme, in a series of comparisons with experiments and ab initio density functional theory calculations from the literature, for structures with dimensions from the subnanoscopic to microscopic range.

The vibro-acoustic response and analysis of a full-scale aircraft fuselage section for interior noise reduction.

PubMed

Herdic, Peter C; Houston, Brian H; Marcus, Martin H; Williams, Earl G; Baz, Amr M

2005-06-01

The surface and interior response of a Cessna Citation fuselage section under three different forcing functions (10-1000 Hz) is evaluated through spatially dense scanning measurements. Spatial Fourier analysis reveals that a point force applied to the stiffener grid provides a rich wavenumber response over a broad frequency range. The surface motion data show global structural modes (approximately < 150 Hz), superposition of global and local intrapanel responses (approximately 150-450 Hz), and intrapanel motion alone (approximately > 450 Hz). Some evidence of Bloch wave motion is observed, revealing classical stop/pass bands associated with stiffener periodicity. The interior response (approximately < 150 Hz) is dominated by global structural modes that force the interior cavity. Local intrapanel responses (approximately > 150 Hz) of the fuselage provide a broadband volume velocity source that strongly excites a high density of interior modes. Mode coupling between the structural response and the interior modes appears to be negligible due to a lack of frequency proximity and mismatches in the spatial distribution. A high degree-of-freedom finite element model of the fuselage section was developed as a predictive tool. The calculated response is in good agreement with the experimental result, yielding a general model development methodology for accurate prediction of structures with moderate to high complexity.

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

NASA Astrophysics Data System (ADS)

Reichl, Katherine K.; Inman, Daniel J.

2017-09-01

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

Self-consistent linear response for the spin-orbit interaction related properties

NASA Astrophysics Data System (ADS)

Solovyev, I. V.

2014-07-01

In many cases, the relativistic spin-orbit (SO) interaction can be regarded as a small perturbation to the electronic structure of solids and treated using regular perturbation theory. The major obstacle on this route comes from the fact that the SO interaction can also polarize the electron system and produce some additional contributions to the perturbation theory expansion, which arise from the electron-electron interactions in the same order of the SO coupling. In electronic structure calculations, it may even lead to the necessity of abandoning the perturbation theory and returning to the original self-consistent solution of Kohn-Sham-like equations with the effective potential v̂, incorporating simultaneously the effects of the electron-electron interactions and the SO coupling, even though the latter is small. In this work, we present the theory of self-consistent linear response (SCLR), which allows us to get rid of numerical self-consistency and formulate the last step fully analytically in the first order of the SO coupling. This strategy is applied to the unrestricted Hartree-Fock solution of an effective Hubbard-type model, derived from the first-principles electronic structure calculations in the basis of Wannier functions for the magnetically active states. We show that by using v̂, obtained in SCLR, one can successfully reproduce results of ordinary self-consistent calculations for the orbital magnetization and other properties, which emerge in the first order of the SO coupling. Particularly, SCLR appears to be an extremely useful approach for calculations of antisymmetric Dzyaloshinskii-Moriya (DM) interactions based on the magnetic force theorem, where only by using the total perturbation one can make a reliable estimate for the DM parameters. Furthermore, due to the powerful 2n+1 theorem, the SCLR theory allows us to obtain the total energy change up to the third order of the SO coupling, which can be used in calculations of magnetic anisotropy of compounds with low crystal symmetry. The fruitfulness of this approach for the analysis of complex magnetic structures is illustrated in a number of examples, including the quantitative description of the spin canting in YTiO3 and LaMnO3, formation of the spin-spiral order in BiFeO3, and the magnetic inversion symmetry breaking in BiMnO3, which gives rise to both ferroelectric activity and DM interactions, responsible for the ferromagnetism. In all these cases, the use of SCLR tremendously reduces the computational efforts related to the search for noncollinear magnetic structures in the ground state.

The radiative heating response to climate change

NASA Astrophysics Data System (ADS)

Maycock, Amanda

2016-04-01

The structure and magnitude of radiative heating rates in the atmosphere can change markedly in response to climate forcings; diagnosing the causes of these changes can aid in understanding parts of the large-scale circulation response to climate change. This study separates the relative drivers of projected changes in longwave and shortwave radiative heating rates over the 21st century into contributions from radiatively active gases, such as carbon dioxide, ozone and water vapour, and from changes in atmospheric and surface temperatures. Results are shown using novel radiative diagnostics applied to timeslice experiments from the UM-UKCA chemistry-climate model; these online estimates are compared to offline radiative transfer calculations. Line-by-line calculations showing spectrally-resolved changes in heating rates due to different gases will also be presented.

Optical caustics associated with the primary and the secondary rainbows of oblate droplets

NASA Astrophysics Data System (ADS)

Yu, Haitao; Shen, Jianqi; Tropea, Cameron

2014-08-01

The vector ray tracing (VRT) model is used to simulate the optical caustic structures near the primary and the secondary rainbow angles of oblate water droplets. The evolution process of the optical caustic structures in response to shape deformation of the water droplet is discussed. The dependence of the caustic structures on equatorial radius, refractive index and aspect ratio of the droplet are studied and the curvatures of the two rainbow fringes are calculated.

The Multi-Step CADIS method for shutdown dose rate calculations and uncertainty propagation

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

Ibrahim, Ahmad M.; Peplow, Douglas E.; Grove, Robert E.

2015-12-01

Shutdown dose rate (SDDR) analysis requires (a) a neutron transport calculation to estimate neutron flux fields, (b) an activation calculation to compute radionuclide inventories and associated photon sources, and (c) a photon transport calculation to estimate final SDDR. In some applications, accurate full-scale Monte Carlo (MC) SDDR simulations are needed for very large systems with massive amounts of shielding materials. However, these simulations are impractical because calculation of space- and energy-dependent neutron fluxes throughout the structural materials is needed to estimate distribution of radioisotopes causing the SDDR. Biasing the neutron MC calculation using an importance function is not simple becausemore » it is difficult to explicitly express the response function, which depends on subsequent computational steps. Furthermore, the typical SDDR calculations do not consider how uncertainties in MC neutron calculation impact SDDR uncertainty, even though MC neutron calculation uncertainties usually dominate SDDR uncertainty.« less

Structural analysis of a reflux pool-boiler solar receiver

NASA Astrophysics Data System (ADS)

Hoffman, E. L.; Stone, C. M.

1991-06-01

Coupled thermal-structural finite element calculations of a reflux pool-boiler solar receiver were performed to characterize the operating stresses and to address issues affecting the service life of the receiver. Analyses performed using shell elements provided information for receiver material selection and design optimization. Calculations based on linear elastic fracture mechanics principles were performed using continuum elements to assess the vulnerability of a seam-weld to fatigue crack growth. All calculations were performed using ABAQUS, a general purpose finite element code, and elements specifically formulated for coupled thermal-structural analysis. Two materials were evaluated: 316L SS and Haynes 230 alloys. The receiver response was simulated for a combination of structural and thermal loads that represent the startup and operating conditions of the receiver. For both materials, maximum stresses in the receiver developed shortly after startup due to uneven temperature distribution across the receiver surface. The largest effective stress was near yield in the 316L SS receiver and below 39 percent of yield in the Haynes 230 receiver. The calculations demonstrated that stress reductions of over 25 percent could be obtained by reducing the aft dome thickness to one closer to the absorber. The fatigue calculations demonstrated that the stress distribution near the seam-weld notch depends primarily on the structural load created by internal pressurization of the receiver rather than the thermal, indicating that the thermal loads can be neglected when assessing the stress intensity near the seam-weld notch. The stress intensity factor, computed using the J-integral method and crack opening-displacement field equations, was significantly below the fatigue threshold for most steels. The calculations indicated that the weld notch was always loaded in compression, a condition which is not conducive to fatigue crack growth.

Improved Numerical Calculation of the Single-Mode-No-Core-Single-Mode Fiber Structure Using the Fields Far from Cutoff Approximation

PubMed Central

Yang, Xianchao; Xu, Degang; Rong, Feng; Zhao, Junfa; Yao, Jianquan

2017-01-01

Multimode interferometers based on the single-mode-no-core-single-mode fiber (SNCS) structure have been widely investigated as functional devices and sensors. However, the theoretical support for the sensing mechanism is still imperfect, especially for the cladding refractive index response. In this paper, a modified model of no-core fiber (NCF) based on far from cut-off approximation is proposed to investigate the spectrum characteristic and sensing mechanism of the SNCS structure. Guided-mode propagation analysis (MPA) is used to analyze the self-image effect and spectrum response to the cladding refractive index and temperature. Verified by experiments, the performance of the SNCS structure can be estimated specifically and easily by the proposed method. PMID:28961174

The dynamical conductance of graphene tunnelling structures.

PubMed

Zhang, Huan; Chan, K S; Lin, Zijing

2011-12-16

The dynamical conductances of graphene tunnelling structures were numerically calculated using the scattering matrix method with the interaction effect included in a phenomenological approach. The overall single-barrier dynamical conductance is capacitative. Transmission resonances in the single-barrier structure lead to dips in the capacitative imaginary part of the response. This is different from the ac responses of typical semiconductor nanostructures, where transmission resonances usually lead to inductive peaks. The features of the dips depend on the Fermi energy. When the Fermi energy is below half of the barrier height, the dips are sharper. When the Fermi energy is higher than half of the barrier height, the dips are broader. Inductive behaviours can be observed in a double-barrier structure due to the resonances formed by reflection between the two barriers.

Modal characterization of the ASCIE segmented optics testbed: New algorithms and experimental results

NASA Technical Reports Server (NTRS)

Carrier, Alain C.; Aubrun, Jean-Noel

1993-01-01

New frequency response measurement procedures, on-line modal tuning techniques, and off-line modal identification algorithms are developed and applied to the modal identification of the Advanced Structures/Controls Integrated Experiment (ASCIE), a generic segmented optics telescope test-bed representative of future complex space structures. The frequency response measurement procedure uses all the actuators simultaneously to excite the structure and all the sensors to measure the structural response so that all the transfer functions are measured simultaneously. Structural responses to sinusoidal excitations are measured and analyzed to calculate spectral responses. The spectral responses in turn are analyzed as the spectral data become available and, which is new, the results are used to maintain high quality measurements. Data acquisition, processing, and checking procedures are fully automated. As the acquisition of the frequency response progresses, an on-line algorithm keeps track of the actuator force distribution that maximizes the structural response to automatically tune to a structural mode when approaching a resonant frequency. This tuning is insensitive to delays, ill-conditioning, and nonproportional damping. Experimental results show that is useful for modal surveys even in high modal density regions. For thorough modeling, a constructive procedure is proposed to identify the dynamics of a complex system from its frequency response with the minimization of a least-squares cost function as a desirable objective. This procedure relies on off-line modal separation algorithms to extract modal information and on least-squares parameter subset optimization to combine the modal results and globally fit the modal parameters to the measured data. The modal separation algorithms resolved modal density of 5 modes/Hz in the ASCIE experiment. They promise to be useful in many challenging applications.

Discrepancy between experimental and theoretical excitation transfer rates in LH2 bacteriochlorophyll-protein complexes of purple bacteria.

PubMed

Borisov, A Y

2008-02-01

Discrepancy is revealed between the values of excitation transfer times measured experimentally, and those calculated, for the atomic structures of B800 --> B850 bacteriochlorophylls within the LH2 light-harvesting pigment-protein complex of the purple bacterium Rhodopseudomonas acidophila. The value 2.9-3.2 ps for the B800 --> B850 excitation transfer, calculated on the basis of atomic structure of LH2, is about 4-times longer than that measured for this bacterium (0.7 ps). This discrepancy appears common in at least two purple bacteria. Possible sources responsible for this discrepancy are discussed. It may either signify some drawback/s/ in our notions about the precise in vivo structure of LH2 complexes, for example, possible changes of LH2 structure during crystallization, or it may reflect our ignorance of some mechanisms involved in excitation migration.

Structure determination and characterization of two rare-earth molybdenum borate compounds: LnMoBO(6) (Ln = La, Ce).

PubMed

Zhao, Dan; Cheng, Wen-Dan; Zhang, Hao; Hang, Shu-Ping; Fang, Ming

2008-07-28

The structural, optical, and electronic properties of two rare-earth molybdenum borate compounds, LnMoBO(6) (Ln = La, Ce), have been investigated by means of single-crystal X-ray diffraction, elemental analyses, and spectral measurements, as well as calculations of energy band structures, density of states, and optical response functions by the density functional method. The title compounds, which crystallize in monoclinic space group P2(1)/c, possess a similar network of interconnected [Ce(2)(MoO(4))(2)](2+) chains and [BO(2)](-) wavy chains. Novel 1D molybdenum oxide chains are contained in their three-dimensional (3D) networks. The calculated results of crystal energy band structure by the density functional theory (DFT) method show that the solid-state compound LaMoBO(6) is a semiconductor with indirect band gaps.

Flight and Analytical Methods for Determining the Coupled Vibration Response of Tandem Helicopters

NASA Technical Reports Server (NTRS)

Yeates, John E , Jr; Brooks, George W; Houbolt, John C

1957-01-01

Chapter one presents a discussion of flight-test and analysis methods for some selected helicopter vibration studies. The use of a mechanical shaker in flight to determine the structural response is reported. A method for the analytical determination of the natural coupled frequencies and mode shapes of vibrations in the vertical plane of tandem helicopters is presented in Chapter two. The coupled mode shapes and frequencies are then used to calculate the response of the helicopter to applied oscillating forces.

TopoToolbox: using sensor topography to calculate psychologically meaningful measures from event-related EEG/MEG.

PubMed

Tian, Xing; Poeppel, David; Huber, David E

2011-01-01

The open-source toolbox "TopoToolbox" is a suite of functions that use sensor topography to calculate psychologically meaningful measures (similarity, magnitude, and timing) from multisensor event-related EEG and MEG data. Using a GUI and data visualization, TopoToolbox can be used to calculate and test the topographic similarity between different conditions (Tian and Huber, 2008). This topographic similarity indicates whether different conditions involve a different distribution of underlying neural sources. Furthermore, this similarity calculation can be applied at different time points to discover when a response pattern emerges (Tian and Poeppel, 2010). Because the topographic patterns are obtained separately for each individual, these patterns are used to produce reliable measures of response magnitude that can be compared across individuals using conventional statistics (Davelaar et al. Submitted and Huber et al., 2008). TopoToolbox can be freely downloaded. It runs under MATLAB (The MathWorks, Inc.) and supports user-defined data structure as well as standard EEG/MEG data import using EEGLAB (Delorme and Makeig, 2004).

Development of FullWave : Hot Plasma RF Simulation Tool

NASA Astrophysics Data System (ADS)

Svidzinski, Vladimir; Kim, Jin-Soo; Spencer, J. Andrew; Zhao, Liangji; Galkin, Sergei

2017-10-01

Full wave simulation tool, modeling RF fields in hot inhomogeneous magnetized plasma, is being developed. The wave equations with linearized hot plasma dielectric response are solved in configuration space on adaptive cloud of computational points. The nonlocal hot plasma dielectric response is formulated in configuration space without limiting approximations by calculating the plasma conductivity kernel based on the solution of the linearized Vlasov equation in inhomogeneous magnetic field. This approach allows for better resolution of plasma resonances, antenna structures and complex boundaries. The formulation of FullWave and preliminary results will be presented: construction of the finite differences for approximation of derivatives on adaptive cloud of computational points; model and results of nonlocal conductivity kernel calculation in tokamak geometry; results of 2-D full wave simulations in the cold plasma model in tokamak geometry using the formulated approach; results of self-consistent calculations of hot plasma dielectric response and RF fields in 1-D mirror magnetic field; preliminary results of self-consistent simulations of 2-D RF fields in tokamak using the calculated hot plasma conductivity kernel; development of iterative solver for wave equations. Work is supported by the U.S. DOE SBIR program.

Total Longitudinal Moment Calculation and Reliability Analysis of Yacht Structures

NASA Astrophysics Data System (ADS)

Zhi, Wenzheng; Lin, Shaofen

In order to check the reliability of the yacht in FRP (Fiber Reinforce Plastic) materials, in this paper, the vertical force and the calculation method of the overall longitudinal bending moment on yacht was analyzed. Specially, this paper focuses on the impact of speed on the still water bending moment on yacht. Then considering the mechanical properties of the cap type stiffeners in composite materials, the ultimate bearing capacity of the yacht has been worked out, finally the reliability of the yacht was calculated with using response surface methodology. The result can be used in yacht design and yacht driving.

Ab initio/GIAO-CCSD(T) study of structures, energies, and 13C NMR chemical shifts of C4H7(+) and C5H9(+) ions: relative stability and dynamic aspects of the cyclopropylcarbinyl vs bicyclobutonium ions.

PubMed

Olah, George A; Surya Prakash, G K; Rasul, Golam

2008-07-16

The structures and energies of the carbocations C 4H 7 (+) and C 5H 9 (+) were calculated using the ab initio method. The (13)C NMR chemical shifts of the carbocations were calculated using the GIAO-CCSD(T) method. The pisigma-delocalized bisected cyclopropylcarbinyl cation, 1 and nonclassical bicyclobutonium ion, 2 were found to be the minima for C 4H 7 (+) at the MP2/cc-pVTZ level. At the MP4(SDTQ)/cc-pVTZ//MP2/cc-pVTZ + ZPE level the structure 2 is 0.4 kcal/mol more stable than the structure 1. The (13)C NMR chemical shifts of 1 and 2 were calculated by the GIAO-CCSD(T) method. Based on relative energies and (13)C NMR chemical shift calculations, an equilibrium involving the 1 and 2 in superacid solutions is most likely responsible for the experimentally observed (13)C NMR chemical shifts, with the latter as the predominant equilibrating species. The alpha-methylcyclopropylcarbinyl cation, 4, and nonclassical bicyclobutonium ion, 5, were found to be the minima for C 5H 9 (+) at the MP2/cc-pVTZ level. At the MP4(SDTQ)/cc-pVTZ//MP2/cc-pVTZ + ZPE level ion 5 is 5.9 kcal/mol more stable than the structure 4. The calculated (13)C NMR chemical shifts of 5 agree rather well with the experimental values of C 5H 9 (+).

Using DFT Methods to Study Activators in Optical Materials

DOE PAGES

Du, Mao-Hua

2015-08-17

Density functional theory (DFT) calculations of various activators (ranging from transition metal ions, rare-earth ions, ns 2 ions, to self-trapped and dopant-bound excitons) in phosphors and scintillators are reviewed. As a single-particle ground-state theory, DFT calculations cannot reproduce the experimentally observed optical spectra, which involve transitions between multi-electronic states. However, DFT calculations can generally provide sufficiently accurate structural relaxation and distinguish different hybridization strengths between an activator and its ligands in different host compounds. This is important because the activator-ligand interaction often governs the trends in luminescence properties in phosphors and scintillators, and can be used to search for newmore » materials. DFT calculations of the electronic structure of the host compound and the positions of the activator levels relative to the host band edges in scintillators are also important for finding optimal host-activator combinations for high light yields and fast scintillation response. Mn 4+ activated red phosphors, scintillators activated by Ce 3+, Eu 2+, Tl +, and excitons are shown as examples of using DFT calculations in phosphor and scintillator research.« less

Acoustic intensity calculations for axisymmetrically modeled fluid regions

NASA Technical Reports Server (NTRS)

Hambric, Stephen A.; Everstine, Gordon C.

1992-01-01

An algorithm for calculating acoustic intensities from a time harmonic pressure field in an axisymmetric fluid region is presented. Acoustic pressures are computed in a mesh of NASTRAN triangular finite elements of revolution (TRIAAX) using an analogy between the scalar wave equation and elasticity equations. Acoustic intensities are then calculated from pressures and pressure derivatives taken over the mesh of TRIAAX elements. Intensities are displayed as vectors indicating the directions and magnitudes of energy flow at all mesh points in the acoustic field. A prolate spheroidal shell is modeled with axisymmetric shell elements (CONEAX) and submerged in a fluid region of TRIAAX elements. The model is analyzed to illustrate the acoustic intensity method and the usefulness of energy flow paths in the understanding of the response of fluid-structure interaction problems. The structural-acoustic analogy used is summarized for completeness. This study uncovered a NASTRAN limitation involving numerical precision issues in the CONEAX stiffness calculation causing large errors in the system matrices for nearly cylindrical cones.

Dynamic characteristics and simplified numerical methods of an all-vertical-piled wharf in offshore deep water

NASA Astrophysics Data System (ADS)

Zhang, Hua-qing; Sun, Xi-ping; Wang, Yuan-zhan; Yin, Ji-long; Wang, Chao-yang

2015-10-01

There has been a growing trend in the development of offshore deep-water ports in China. For such deep sea projects, all-vertical-piled wharves are suitable structures and generally located in open waters, greatly affected by wave action. Currently, no systematic studies or simplified numerical methods are available for deriving the dynamic characteristics and dynamic responses of all-vertical-piled wharves under wave cyclic loads. In this article, we compare the dynamic characteristics of an all-vertical-piled wharf with those of a traditional inshore high-piled wharf through numerical analysis; our research reveals that the vibration period of an all-vertical-piled wharf under cyclic loading is longer than that of an inshore high-piled wharf and is much closer to the period of the loading wave. Therefore, dynamic calculation and analysis should be conducted when designing and calculating the characteristics of an all-vertical-piled wharf. We establish a dynamic finite element model to examine the dynamic response of an all-vertical-piled wharf under wave cyclic loads and compare the results with those under wave equivalent static load; the comparison indicates that dynamic amplification of the structure is evident when the wave dynamic load effect is taken into account. Furthermore, a simplified dynamic numerical method for calculating the dynamic response of an all-vertical-piled wharf is established based on the P-Y curve. Compared with finite element analysis, the simplified method is more convenient to use and applicable to large structural deformation while considering the soil non-linearity. We confirmed that the simplified method has acceptable accuracy and can be used in engineering applications.

Structural health monitoring ultrasonic thickness measurement accuracy and reliability of various time-of-flight calculation methods

NASA Astrophysics Data System (ADS)

Eason, Thomas J.; Bond, Leonard J.; Lozev, Mark G.

2016-02-01

The accuracy, precision, and reliability of ultrasonic thickness structural health monitoring systems are discussed in-cluding the influence of systematic and environmental factors. To quantify some of these factors, a compression wave ultrasonic thickness structural health monitoring experiment is conducted on a flat calibration block at ambient temperature with forty four thin-film sol-gel transducers and various time-of-flight thickness calculation methods. As an initial calibration, the voltage response signals from each sensor are used to determine the common material velocity as well as the signal offset unique to each calculation method. Next, the measurement precision of the thickness error of each method is determined with a proposed weighted censored relative maximum likelihood analysis technique incorporating the propagation of asymmetric measurement uncertainty. The results are presented as upper and lower confidence limits analogous to the a90/95 terminology used in industry recognized Probability-of-Detection assessments. Future work is proposed to apply the statistical analysis technique to quantify measurement precision of various thickness calculation methods under different environmental conditions such as high temperature, rough back-wall surface, and system degradation with an intended application to monitor naphthenic acid corrosion in oil refineries.

Polarized light scattering as a probe for changes in chromosome structure

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

Shapiro, Daniel Benjamin

1993-10-01

Measurements and calculations of polarized light scattering are applied to chromosomes. Calculations of the Mueller matrix, which completely describes how the polarization state of light is altered upon scattering, are developed for helical structures related to that of chromosomes. Measurements of the Mueller matrix are presented for octopus sperm heads, and dinoflagellates. Comparisons of theory and experiment are made. A working theory of polarized light scattering from helices is developed. The use of the first Born approximation vs the coupled dipole approximation are investigated. A comparison of continuous, calculated in this work, and discrete models is also discussed. By comparingmore » light scattering measurements with theoretical predictions the average orientation of DNA in an octopus sperm head is determined. Calculations are made for the Mueller matrix of DNA plectonemic helices at UV, visible and X-ray wavelengths. Finally evidence is presented that the chromosomes of dinoflagellates are responsible for observed differential scattering of circularly-polarized light. This differential scattering is found to vary in a manner that is possibly correlated to the cell cycle of the dinoflagellates. It is concluded that by properly choosing the wavelength probe polarized light scattering can provide a useful tool to study chromosome structure.« less

Probing the defect nanostructure of helium and proton tracks in LiF:Mg,Ti using optical absorption: Implications to track structure theory calculations of heavy charged particle relative efficiency

NASA Astrophysics Data System (ADS)

Eliyahu, I.; Horowitz, Y. S.; Oster, L.; Weissman, L.; Kreisel, A.; Girshevitz, O.; Marino, S.; Druzhyna, S.; Biderman, S.; Mardor, I.

2015-04-01

A major objective of track structure theory (TST) is the calculation of heavy charged particle (HCP) induced effects. Previous calculations have been based exclusively on the radiation action/dose response of the released secondary electrons during the HCP slowing down. The validity of this presumption is investigated herein using optical absorption (OA) measurements on LiF:Mg,Ti (TLD-100) samples following irradiation with 1.4 MeV protons and 4 MeV He ions at levels of fluence from 1010 cm-2 to 2 × 1014 cm-2. The major bands in the OA spectrum are the 5.08 eV (F band), 4.77 eV, 5.45 eV and the 4.0 eV band (associated with the trapping structure leading to composite peak 5 in the thermoluminescence (TL) glow curve). The maximum intensity of composite peak 5 occurs at a temperature of ∼200 °C in the glow curve and is the glow peak used for most dosimetric applications. The TST calculations use experimentally measured OA dose response following low ionization density (LID) 60Co photon irradiation over the dose-range 10-105 Gy for the simulation of the radiation action of the HCP induced secondary electron spectrum. Following proton and He irradiation the saturation levels of concentration for the F band and the 4.77 eV band are approximately one order of magnitude greater than following LID irradiation indicating enhanced HCP creation of the relevant defects. Relative HCP OA efficiencies, ηHCP, are calculated by TST and are compared with experimentally measured values, ηm, at levels of fluence from 1010 cm-2 to 1011 cm-2 where the response is linear due to negligible track overlap. For the F band, values of ηm/ηHCP = 2.0 and 2.6 for the He ions and protons respectively arise from the neglect of enhanced Fluorine vacancy/F center creation by the HCPs in the TST calculations. It is demonstrated that kinetic analysis simulating LID F band dose response with enhanced Fluorine vacancy creation, and incorporated into the TST calculation, can lead to values of ηm = ηHCP. On the other hand, the values of ηm/ηHCP for the 4.0 eV band are much less than unity at 0.18 for the protons and <0.12 for the He ions. These very low values suggest that the 4.0 eV trapping structure is either destroyed or de-populated, perhaps by local heating/thermal spike/Coulomb explosion, during the HCP slowing down. These HCP induced processes are believed to be absent or greatly reduced during LID irradiation. The large deviations of ηm/ηHCP from unity for both the F band and especially the 4.0 eV band demonstrate that conventional TST which attempts to predict HCP induced radiation effects from the exclusive action of the released secondary electrons is woefully inadequate.

Combined experimental and ab initio study of the electronic structure of narrow-diameter single-wall carbon nanotubes with predominant (6,4),(6,5) chirality

NASA Astrophysics Data System (ADS)

de Blauwe, K.; Mowbray, D. J.; Miyata, Y.; Ayala, P.; Shiozawa, H.; Rubio, A.; Hoffmann, P.; Kataura, H.; Pichler, T.

2010-09-01

Narrow diameter tubes and especially (6,5) tubes with a diameter of 0.75 nm are currently one of the most studied carbon nanotubes because their unique optical and especially luminescence response makes them exceptionally suited for biomedical applications. Here we report on a detailed analysis of the electronic structure of nanotubes with (6,5) and (6,4) chiralities using a combined experimental and theoretical approach. From high-energy spectroscopy involving x-ray absorption and photoemission spectroscopy the detailed valence- and conduction-band response of these narrow diameter tubes is studied. The observed electronic structure is in sound agreement with state of the art ab initio calculations using density-functional theory.

Electronic and Crystalline Structure, Magnetic Response, and Optical Characterization of Rare-Earth Ruthenate Sr2HoRuO6

NASA Astrophysics Data System (ADS)

Velásquez Moya, X. A.; Cardona, R.; Villa Hernández, J. I.; Landínez Téllez, D. A.; Roa-Rojas, J.

2018-03-01

Sr2HoRuO6 ceramic has been synthesized and its structural, morphological, magnetic, optical, and electronic properties studied. Rietveld refinement of x-ray diffraction patterns revealed that this oxide material crystallizes in monoclinic perovskite structure in space group P2 1 /n (no. 14). Scanning electron microscopy revealed polycrystalline surface morphology. x-Ray dispersive spectroscopy suggested that Sr2HoRuO6 was obtained with expected stoichiometry. Magnetic susceptibility curves as a function of temperature revealed ferrimagnetic feature of this material below the Néel temperature T N of 14 K. Evidence of magnetic disorder was provided by the irreversibility observed in the zero-field-cooled and field-cooled responses of the susceptibility below T irr = 169 K. Analysis of the diffuse reflectance spectrum suggested that this material behaves as a semiconductor with energy gap E g of 1.38 eV. Results of band structure and density-of-states calculations are in agreement with the interpretation of Sr2HoRuO6 as a semiconductor. The ferrimagnetic behavior is interpreted as due to exchange mechanisms of d-f (Ru-O-Ho) electrons. The effective magnetic moment calculated from density functional theory was 93.5% of the experimental value obtained from Curie-Weiss fitting of the susceptibility curve.

Research on soundproof properties of cylindrical shells of generalized phononic crystals

NASA Astrophysics Data System (ADS)

Liu, Ru; Shu, Haisheng; Wang, Xingguo

2017-04-01

Based on the previous studies, the concept of generalized phononic crystals (GPCs) is further introduced into the cylindrical shell structures in this paper. And a type of cylindrical shells of generalized phononic crystals (CS-GPCs) is constructed, the structural field and acoustic-structural coupled field of the composite cylindrical shells are examined respectively. For the structural field, the transfer matrix method of mechanical state vector is adopted to build the transfer matrix of radial waves propagating from inside to outside. For the acoustic-structural coupled field, the expressions of the acoustic transmission/reflection coefficients and the sound insulation of acoustic waves with the excitation of center line sound source are set up. And the acoustic transmission coefficient and the frequency response of sound insulation in this mode were numerical calculated. Furthermore, the theoretical analysis results are verified by using the method of combining the numerical calculation and finite element simulation. Finally, the effects of inner and outer fluid parameters on the transmission/reflection coefficients of CS-GPCs are analyzed in detail.

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

Njema, H.; Debbichi, M., E-mail: mourad_fsm@yahoo.fr; Boughzala, K.

Highlights: • The structural and electronic properties of apatites with the general formula Ca{sub 10−x}La{sub x}(PO{sub 4}){sub 6−x}(SiO{sub 4}){sub x}F{sub 2} (0 ≤ x ≤ 6) have been investigated by means of the density functional theory. • The calculated enthalpy of formation of the compounds increased with the substitution degree. • The decrease in stability is probably due to the disorder induced in the Ca/LaO{sub 6}F polyhedron, following the substitution. - Abstract: The apatite-type compounds Ca{sub 10−x}La{sub x}(PO{sub 4}){sub 6−x}(SiO{sub 4}){sub x}F{sub 2} with 0 ≤ x ≤ 6 were prepared using a high temperature solid state reaction and weremore » characterized by X-ray diffraction. The crystal structure, chemical bonding, electronic structure and formation energy of all relaxed structures were analyzed by density functional theory (DFT). The calculated results show that the predicted geometry can well reproduce the structural parameters. The incorporation of La{sup 3+} into the fluorapatite (FA) structure induced especially at the level of the S(2) sites a certain disorder which is responsible for the weakening in the stability with x. Excellent agreement were obtained between the calculated and experimental results. Moreover, the band structure indicates that despite the reduction of the band gap with x content all materials remain insulating.« less

Effects of resistivity and rotation on the linear plasma response to non-axisymmetric magnetic perturbations on DIII-D

DOE PAGES

Haskey, Shaun R.; Lanctot, Matthew J.; Liu, Y. Q.; ...

2015-01-05

Parameter scans show the strong dependence of the plasma response on the poloidal structure of the applied field highlighting the importance of being able to control this parameter using non-axisymmetric coil sets. An extensive examination of the linear single fluid plasma response to n = 3 magnetic perturbations in L-mode DIII-D lower single null plasmas is presented. The effects of plasma resistivity, toroidal rotation and applied field structure are calculated using the linear single fluid MHD code, MARS-F. Measures which separate the response into a pitch-resonant and resonant field amplification (RFA) component are used to demonstrate the extent to whichmore » resonant screening and RFA occurs. The ability to control the ratio of pitch-resonant fields to RFA by varying the phasing between upper and lower resonant magnetic perturbations coils sets is shown. The predicted magnetic probe outputs and displacement at the x-point are also calculated for comparison with experiments. Additionally, modelling of the linear plasma response using experimental toroidal rotation profiles and Spitzer like resistivity profiles are compared with results which provide experimental evidence of a direct link between the decay of the resonant screening response and the formation of a 3D boundary. As a result, good agreement is found during the initial application of the MP, however, later in the shot a sudden drop in the poloidal magnetic probe output occurs which is not captured in the linear single fluid modelling.« less

Response spectra analysis of the modal summation technique verified by observed seismometer and accelerometer waveform data of the M6.5 Pidie Jaya Earthquake

NASA Astrophysics Data System (ADS)

Irwandi; Rusydy, Ibnu; Muksin, Umar; Rudyanto, Ariska; Daryono

2018-05-01

Wave vibration confined in the boundary will produce stationary wave solution in discrete states called modes. There are many physics applications related to modal solutions such as air column resonance, string vibration, and emission spectrum of the atomic Hydrogen. Naturally, energy is distributed in several modes so that the complete calculation is obtained from the sum of the whole modes called modal summation. The modal summation technique was applied to simulate the surface wave propagation above crustal structure of the earth. The method is computational because it uses 1D structural model which is not necessary to calculate the overall wave propagation. The simulation results of the magnitude 6.5 Pidie Jaya earthquake show the response spectral of the Summation Technique has a good correlation to the observed seismometer and accelerometer waveform data, especially at the KCSI (Kotacane) station. On the other hand, at the LASI (Langsa) station shows the modal simulation result of response is relatively lower than observation. The lower value of the reaction spectral estimation is obtained because the station is located in the thick sedimentary basin causing the amplification effect. This is the limitation of modal summation technique, and therefore it should be combined with different finite simulation on the 2D local structural model of the basin.

The Dynamical Structure Factor of NiO and CoO*

NASA Astrophysics Data System (ADS)

Larson, B. C.; Zschack, P.; Finkelstein, K. D.; Ku, Wei; Restrepo, O.; Equiluz, A. G.

2005-03-01

Non-resonant inelastic x-ray scattering (IXS) and ab initio dynamical electronic response calculations have been used to investigate highly correlated transition metal monoxides NiO and CoO. Absolute IXS measurements were made as a function of the magnitude and orientation of momentum transfers, q, at the APS and CHESS using energy resolution ranging from 0.3 -- 1.1 eV. In addition to ˜4 eV energy gaps observed for all q, sharp excitonic peaks were observed below the gap of both NiO and CoO for momentum transfers higher than ˜2 A-1. Comparisons of S(q,w) measurements with dynamical response calculations performed within LDA+U (including crystal field effects) show that the gap energy and the electronic response above the gap are described by U ˜8 eV within RPA for low q-values. However, the excitonic peaks are not described by LDA+U calculations, nor are the calculated S(q,w) spectra in agreement with the measured response for large q. The results will be compared with resonant x-ray emission and resonant electron energy loss spectra in the literature. *Work at the APS supported by the DOE Office of Science, DMS under contract with ORNL, managed by UT-Battelle, LLC; UNI-CAT is supported by UIUC, ORNL, NIST and UOP Res., Inc. The APS is supported by the DOE and CHESS is supported by the NSF.

Analyzing Aeroelasticity in Turbomachines

NASA Technical Reports Server (NTRS)

Reddy, T. S. R.; Srivastava, R.

2003-01-01

ASTROP2-LE is a computer program that predicts flutter and forced responses of blades, vanes, and other components of such turbomachines as fans, compressors, and turbines. ASTROP2-LE is based on the ASTROP2 program, developed previously for analysis of stability of turbomachinery components. In developing ASTROP2- LE, ASTROP2 was modified to include a capability for modeling forced responses. The program was also modified to add a capability for analysis of aeroelasticity with mistuning and unsteady aerodynamic solutions from another program, LINFLX2D, that solves the linearized Euler equations of unsteady two-dimensional flow. Using LINFLX2D to calculate unsteady aerodynamic loads, it is possible to analyze effects of transonic flow on flutter and forced response. ASTROP2-LE can be used to analyze subsonic, transonic, and supersonic aerodynamics and structural mistuning for rotors with blades of differing structural properties. It calculates the aerodynamic damping of a blade system operating in airflow so that stability can be assessed. The code also predicts the magnitudes and frequencies of the unsteady aerodynamic forces on the airfoils of a blade row from incoming wakes. This information can be used in high-cycle fatigue analysis to predict the fatigue lives of the blades.

General eigenstates of Maxwell's equations in a two-constituent composite medium

NASA Astrophysics Data System (ADS)

Bergman, David J.; Farhi, Asaf

2016-11-01

Eigenstates of Maxwell's equations in the quasistatic regime were used recently to calculate the response of a Veselago Lens1 to the field produced by a time dependent point electric charge.2, 3 More recently, this approach was extended to calculate the non-quasistatic response of such a lens. This necessitated a calculation of the eigenstates of the full Maxwell equations in a flat slab structure where the electric permittivity ɛ1 of the slab differs from the electric permittivity ɛ2 of its surroundings while the magnetic permeability is equal to 1 everywhere.4 These eigenstates were used to calculate the response of a Veselago Lens to an oscillating point electric dipole source of electromagnetic (EM) waves. A result of these calculations was that, although images with subwavelength resolution are achievable, as first predicted by John Pendry,5 those images appear not at the points predicted by geometric optics. They appear, instead, at points which lie upon the slab surfaces. This is strongly connected to the fact that when ɛ1/ɛ2 = -1 a strong singularity occurs in Maxwell's equations: This value of ɛ1/ɛ2 is a mathemetical accumulation point for the EM eigenvalues.6 Unfortunately, many physicists are unaware of this crucial mathematical property of Maxwell's equations. In this article we describe how the non-quasistatic eigenstates of Maxwell's equations in a composite microstructure can be calculated for general two-constituent microstructures, where both ɛ and μ have different values in the two constituents.

A Digital Program for Calculating the Interaction Between Flexible Structures, Unsteady Aerodynamics and Active Controls

NASA Technical Reports Server (NTRS)

Peele, E. L.; Adams, W. M., Jr.

1979-01-01

A computer program, ISAC, is described which calculates the stability and response of a flexible airplane equipped with active controls. The equations of motion relative to a fixed inertial coordinate system are formulated in terms of the airplane's rigid body motion and its unrestrained normal vibration modes. Unsteady aerodynamic forces are derived from a doublet lattice lifting surface theory. The theoretical basis for the program is briefly explained together with a description of input data and output results.

Unique magnetic and thermoelectric properties of chemically functionalized narrow carbon polymers.

PubMed

Zberecki, K; Wierzbicki, M; Swirkowicz, R; Barnaś, J

2017-02-01

We analyze magnetic, transport and thermoelectric properties of narrow carbon polymers, which are chemically functionalized with nitroxide groups. Numerical calculations of the electronic band structure and the corresponding transmission function are based on density functional theory. Transport and thermoelectric parameters are calculated in the linear response regime, with particular interest in charge and spin thermopowers (charge and spin Seebeck effects). Such nanoribbons are shown to have thermoelectric properties described by large thermoelectric efficiency, which makes these materials promising from the application point of view.

Dielectric Response at THz Frequencies of Mg Water Complexes Interacting with O3 Calculated by Density Functional Theory

DTIC Science & Technology

2012-10-24

of the atoms in a chemical system , at the maximal peak of the energy surface separating reactants from products . In the transition state every normal...Hada, M. Ehara, K. Toyota , R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda , O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E...calculations of ground state resonance structure associated with water complexes of Mg and the interaction of these complexes with Ozone using DFT. The

Vibrational signatures in the THz spectrum of 1,3-DNB: A first-principles and experimental study

NASA Astrophysics Data System (ADS)

Ahmed, Towfiq; Azad, Abul K.; Chellappa, Raja; Higginbotham-Duque, Amanda; Dattelbaum, Dana M.; Zhu, Jian-Xin; Moore, David; Graf, Matthias J.

2016-05-01

Understanding the fundamental processes of light-matter interaction is important for detection of explosives and other energetic materials, which are active in the infrared and terahertz (THz) region. We report a comprehensive study on electronic and vibrational lattice properties of structurally similar 1,3-dinitrobenzene (1,3-DNB) crystals through first-principles electronic structure calculations and THz spectroscopy measurements on polycrystalline samples. Starting from reported x-ray crystal structures, we use density-functional theory (DFT) with periodic boundary conditions to optimize the structures and perform linear response calculations of the vibrational properties at zero phonon momentum. The theoretically identified normal modes agree qualitatively with those obtained experimentally in a frequency range up to 2.5 THz and quantitatively at much higher frequencies. The latter frequencies are set by intra-molecular forces. Our results suggest that van der Waals dispersion forces need to be included to improve the agreement between theory and experiment in the THz region, which is dominated by intermolecular modes and sensitive to details in the DFT calculation. An improved comparison is needed to assess and distinguish between intra- and intermolecular vibrational modes characteristic of energetic materials.

A finite element program for postbuckling calculations (PSTBKL)

NASA Technical Reports Server (NTRS)

Simitses, G. T.; Carlson, R. L.; Riff, R.

1991-01-01

The object of the research reported herein was to develop a general mathematical model and solution methodologies for analyzing the structural response of thin, metallic shell structures under large transient, cyclic, or static thermochemical loads. This report describes the computer program resulting from the research. Among the system responses associated with these loads and conditions are thermal buckling, creep buckling, and ratcheting. Thus geometric and material nonlinearities (of high order) have been anticipated and are considered in developing the mathematical model. The methodology is demonstrated through different problems of extension, shear, and of planar curved beams. Moreover, importance of the inclusion of large strains is clearly demonstrated, through the chosen applications.

Implications of Europa's broadband seismic response calculated from physically consistent models

NASA Astrophysics Data System (ADS)

Manga, M.; Panning, M. P.; Lekic, V.; Cammarano, F.; Romanowicz, B. A.

2005-12-01

Measurements of the seismic response of Europa remotely from an orbiter or using a lander can greatly expand our knowledge of the internal structure and thermal evolution and therefore of the potential for life. We explore a range of reasonable physical models of Europan 1D structure to determine the types of seismic signals relevant for discriminating between the various models. We calculate a range of thermodynamically consistent models constrained by the mass and moment of inertia. We start with either pyrolitic or chondritic mantle composition, and use a range of thermal structures consistent with the surface temperature and the presence of a liquid water ocean. These range from hot, convective mantle models where internal heating from tidal dissipation is important at all depths to relatively cold mantle with much less dissipation. The core can be either pure solid iron or liquid with iron and sulfur at eutectic concentrations. These models are used to calculate free oscillation catalogs that define the broadband seismic response for periods less than 10 seconds to many 1000's of seconds. Surface waves with periods between 10 and 100 seconds, which may be measurable from orbit, can be used to discriminate between different thicknesses of the ice shell, an important result for estimates of the availability of liquid water for life as well as for any potential lander mission. Thin shells with thicknesses of 5 km or less produce very dispersive surface wave trains with large amplitudes of displacement up to a few cm at distances of 400 km for a reasonable M_W 5 event, while thicker ice shells have somewhat lower amplitude and more impulsive surface waves. The lower frequency oscillations allow determination of the deep structure, including core radius and light element content as well as the attenuation structure, which is important to understand the thermal evolution and current heat budget of the icy moon. The presence of a liquid ocean layer also allows for very long-period modes which may allow strong tidal coupling with Io which can be another important input for the heat budget.

Full Wave Parallel Code for Modeling RF Fields in Hot Plasmas

NASA Astrophysics Data System (ADS)

Spencer, Joseph; Svidzinski, Vladimir; Evstatiev, Evstati; Galkin, Sergei; Kim, Jin-Soo

2015-11-01

FAR-TECH, Inc. is developing a suite of full wave RF codes in hot plasmas. It is based on a formulation in configuration space with grid adaptation capability. The conductivity kernel (which includes a nonlocal dielectric response) is calculated by integrating the linearized Vlasov equation along unperturbed test particle orbits. For Tokamak applications a 2-D version of the code is being developed. Progress of this work will be reported. This suite of codes has the following advantages over existing spectral codes: 1) It utilizes the localized nature of plasma dielectric response to the RF field and calculates this response numerically without approximations. 2) It uses an adaptive grid to better resolve resonances in plasma and antenna structures. 3) It uses an efficient sparse matrix solver to solve the formulated linear equations. The linear wave equation is formulated using two approaches: for cold plasmas the local cold plasma dielectric tensor is used (resolving resonances by particle collisions), while for hot plasmas the conductivity kernel is calculated. Work is supported by the U.S. DOE SBIR program.

Implementation of Speed Variation in the Structural Dynamic Assessment of Turbomachinery Flow-Path Components

NASA Technical Reports Server (NTRS)

Brown, Andrew M.; Davis, R. Benjamin; DeHaye, Michael

2013-01-01

During the design of turbomachinery flow path components, the assessment of possible structural resonant conditions is critical. Higher frequency modes of these structures are frequently found to be subject to resonance, and in these cases, design criteria require a forced response analysis of the structure with the assumption that the excitation speed exactly equals the resonant frequency. The design becomes problematic if the response analysis shows a violation of the HCF criteria. One possible solution is to perform "finite-life" analysis, where Miner's rule is used to calculate the actual life in seconds in comparison to the required life. In this situation, it is beneficial to incorporate the fact that, for a variety of turbomachinery control reasons, the speed of the rotor does not actually dwell at a single value but instead dithers about a nominal mean speed and during the time that the excitation frequency is not equal to the resonant frequency, the damage accumulated by the structure is diminished significantly. Building on previous investigations into this process, we show that a steady-state assumption of the response is extremely accurate for this typical case, resulting in the ability to quickly account for speed variation in the finite-life analysis of a component which has previously had its peak dynamic stress at resonance calculated. A technique using Monte Carlo simulation is also presented which can be used when specific speed time histories are not available. The implementation of these techniques can prove critical for successful turbopump design, as the improvement in life when speed variation is considered is shown to be greater than a factor of two

Rheology Gradients at the Base of the Lithosphere and the Stabilization of Deep Mantle Plumes in Stagnant-Lid Planets

NASA Astrophysics Data System (ADS)

King, S. D.

2017-12-01

In high-Rayleigh-number, spherical-shell convection, such as one expects to find in the interiors of large silicate planetary bodies, plumes will migrate unless they are anchored to fixed structures. Within the Earth LLSVPs or core-mantle boundary topography have been proposed to anchor deep mantle plumes, fixing the location of hotspots. The relative stability of volcanic features on Mars and Venus, which are thought to be related to mantle plumes, have not be satisfactorily explained. Thus, it is surprising to see high-Rayleigh-number, stagnant-lid, spherical-shell convection calculations where plumes seeded by the structure of the initial condition persist in a stable configuration for more than 1 Gyr. By comparing calculations with a fixed lithospheric rheology structure with a lithosphere rheology determined by temperature and pressure, I show that in these calculations, topography on the base of the stagnant lid (i.e., the lithosphere-asthenosphere boundary) is responsible for the spatial stability of the plumes. If there is symmetry in the plume distribution, this symmetry can prevent the lithosphere becoming unstable and overturning, leading to a significantly over-thickened lithosphere relative to predictions based on scaling laws. This is confirmed by considering an identical calculation where the symmetry in the plume distribution is broken. I discuss geological and geophysical implications for planetary bodies resulting of long-lived, stable, mantle structures.

Measurement of the interference structure function R{sub LT} for the {sup 12}C(e,e{sup {prime}}p) reaction in the quasielastic region

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

Holtrop, M.; Jordan, D.; McIlvain, T.

1998-12-01

The coincidence cross section and the interference structure function, R{sub LT}, were measured for the {sup 12}C(e,e{sup {prime}}p)thinsp{sup 11}B reaction at quasielastic kinematics and central momentum transfer of {vert_bar}{rvec q}{vert_bar}=400thinspMeV/c. The measurement was at an opening angle of {theta}{sub pq}=11{degree}, covering a range in missing energy of E{sub m}=0 to 65 MeV. The R{sub LT} structure function is found to be consistent with zero for E{sub m}{gt}50thinspMeV, confirming an earlier study which indicated that R{sub L} vanishes in this region. The integrated strengths of the p- and s-shell are compared with a distorted wave impulse approximation (DWIA) calculation. The s-shellmore » strength and shape are also compared with a Hartree Fock{endash}random phase approximation (HF-RPA) calculation. The DWIA calculation does not succeed in giving a consistent description of both the cross section data and the extracted R{sub LT} response for either shell. The HF-RPA calculation describes the data more consistently, which may be due to the inclusion of 2-body currents in this calculation. {copyright} {ital 1998} {ital The American Physical Society}« less

Thermal degradation of Lewis acid complexed LDPE films

NASA Astrophysics Data System (ADS)

Sreelatha, K.; Predeep, P.

2017-06-01

The study highlights the thermal behavior of the semiconducting LDPE films synthesized by SbCl5 doping. The structural peculiarities and the responses of the structure to energetic modifications are studied. TGA and DTG curves are used to determine the thermal stability of the material. Degradation kinetics is elucidated. Activation energy and the entropy of activation for the degradation of the samples are calculated using Coats-Redfern plots and the samples show appreciable thermal stability.

Resonant ultrasound spectrometer

DOEpatents

Migliori, Albert; Visscher, William M.; Fisk, Zachary

1990-01-01

An ultrasound resonant spectrometer determines the resonant frequency spectrum of a rectangular parallelepiped sample of a high dissipation material over an expected resonant response frequency range. A sample holder structure grips corners of the sample between piezoelectric drive and receive transducers. Each transducer is mounted on a membrane for only weakly coupling the transducer to the holder structure and operatively contacts a material effective to remove system resonant responses at the transducer from the expected response range. i.e., either a material such as diamond to move the response frequencies above the range or a damping powder to preclude response within the range. A square-law detector amplifier receives the response signal and retransmits the signal on an isolated shield of connecting cabling to remove cabling capacitive effects. The amplifier also provides a substantially frequency independently voltage divider with the receive transducer. The spectrometer is extremely sensitive to enable low amplitude resonance to be detected for use in calculating the elastic constants of the high dissipation sample.

Computational study of TiO2 Brookite (100), (010) and (210) surface doped with Ruthenium for application in Dye Sensitised Solar Cells

NASA Astrophysics Data System (ADS)

Dima, R. S.; Maluta, N. E.; Maphanga, R. R.; Sankaran, V.

2017-10-01

Titanium dioxide (TiO2) polymorphs are widely used in many energy-related applications due to their peculiar electronic and physicochemical properties. The electronic structures of brookite TiO2 surfaces doped with transition metal ruthenium have been investigated by ab initio band calculations based on the density functional theory with the planewave ultrasoft pseudopotential method. The generalized gradient approximation (GGA) was used in the scheme of Perdew-Burke-Ernzerhof (PBE) to describe the exchange-correlation functional. All calculations were carried out with CASTEP (Cambridge Sequential Total EnergyPackage) code in Materials Studio of Accelrys Inc. The surface structures of Ru doped TiO2 were constructed by cleaving the 1 × 1 × 1 optimized bulk structure of brookite TiO2. The results indicate that Ru doping can narrow the band gap of TiO2, leading to the improvement in the photoreactivity of TiO2, and simultaneously maintain strong redox potential. The theoretical calculations could provide meaningful guide to develop more active photocatalysts with visible light response.

Tools for Designing and Analyzing Structures

NASA Technical Reports Server (NTRS)

Luz, Paul L.

2005-01-01

Structural Design and Analysis Toolset is a collection of approximately 26 Microsoft Excel spreadsheet programs, each of which performs calculations within a different subdiscipline of structural design and analysis. These programs present input and output data in user-friendly, menu-driven formats. Although these programs cannot solve complex cases like those treated by larger finite element codes, these programs do yield quick solutions to numerous common problems more rapidly than the finite element codes, thereby making it possible to quickly perform multiple preliminary analyses - e.g., to establish approximate limits prior to detailed analyses by the larger finite element codes. These programs perform different types of calculations, as follows: 1. determination of geometric properties for a variety of standard structural components; 2. analysis of static, vibrational, and thermal- gradient loads and deflections in certain structures (mostly beams and, in the case of thermal-gradients, mirrors); 3. kinetic energies of fans; 4. detailed analysis of stress and buckling in beams, plates, columns, and a variety of shell structures; and 5. temperature dependent properties of materials, including figures of merit that characterize strength, stiffness, and deformation response to thermal gradients

Distributed Parameter Analysis of Pressure and Flow Disturbances in Rocket Propellant Feed Systems

NASA Technical Reports Server (NTRS)

Dorsch, Robert G.; Wood, Don J.; Lightner, Charlene

1966-01-01

A digital distributed parameter model for computing the dynamic response of propellant feed systems is formulated. The analytical approach used is an application of the wave-plan method of analyzing unsteady flow. Nonlinear effects are included. The model takes into account locally high compliances at the pump inlet and at the injector dome region. Examples of the calculated transient and steady-state periodic responses of a simple hypothetical propellant feed system to several types of disturbances are presented. Included are flow disturbances originating from longitudinal structural motion, gimbaling, throttling, and combustion-chamber coupling. The analytical method can be employed for analyzing developmental hardware and offers a flexible tool for the calculation of unsteady flow in these systems.

Numerical Simulation of the Ground Response to the Tire Load Using Finite Element Method

NASA Astrophysics Data System (ADS)

Valaskova, Veronika; Vlcek, Jozef

2017-10-01

Response of the pavement to the excitation caused by the moving vehicle is one of the actual problems of the civil engineering practice. The load from the vehicle is transferred to the pavement structure through contact area of the tires. Experimental studies show nonuniform distribution of the pressure in the area. This non-uniformity is caused by the flexible nature and the shape of the tire and is influenced by the tire inflation. Several tire load patterns, including uniform distribution and point load, were involved in the numerical modelling using finite element method. Applied tire loads were based on the tire contact forces of the lorry Tatra 815. There were selected two procedures for the calculations. The first one was based on the simplification of the vehicle to the half-part model. The characteristics of the vehicle model were verified by the experiment and by the numerical model in the software ADINA, when vehicle behaviour during the ride was investigated. Second step involved application of the calculated contact forces for the front axle as the load on the multi-layered half space representing the pavement structure. This procedure was realized in the software Plaxis and considered various stress patterns for the load. The response of the ground to the vehicle load was then analyzed. Axisymmetric model was established for this procedure. The paper presents the results of the investigation of the contact pressure distribution and corresponding reaction of the pavement to various load distribution patterns. The results show differences in some calculated quantities for different load patterns, which need to be verified by the experimental way when also ground response should be observed.

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

Shao, Shuai; Wang, Jian

In this work, using the Cu–Ni (111) semi-coherent interface as a model system, we combine atomistic simulations and defect theory to reveal the relaxation mechanisms, structure, and properties of semi-coherent interfaces. By calculating the generalized stacking fault energy (GSFE) profile of the interface, two stable structures and a high-energy structure are located. During the relaxation, the regions that possess the stable structures expand and develop into coherent regions; the regions with high-energy structure shrink into the intersection of misfit dislocations (nodes). This process reduces the interface excess potential energy but increases the core energy of the misfit dislocations and nodes.more » The core width is dependent on the GSFE of the interface. The high-energy structure relaxes by relative rotation and dilatation between the crystals. The relative rotation is responsible for the spiral pattern at nodes. The relative dilatation is responsible for the creation of free volume at nodes, which facilitates the nodes’ structural transformation. Several node structures have been observed and analyzed. In conclusion, the various structures have significant impact on the plastic deformation in terms of lattice dislocation nucleation, as well as the point defect formation energies.« less

Microwave response of hole and patch arrays

NASA Astrophysics Data System (ADS)

Taylor, Melita C.; Edmunds, James D.; Hendry, Euan; Hibbins, Alastair P.; Sambles, J. Roy

2010-10-01

The electromagnetic response of two-dimensional square arrays of perfectly conducting square patches, and their complementary structures, is modeled utilizing a modal matching technique and employing Babinet’s principle. This method allows for the introduction of progressively higher diffracted orders and waveguide modes to be included in the calculation, hence aiding understanding of the underlying causal mechanism for the observed response. At frequencies close to, but below, the onset of diffraction, a near-complete reflection condition is predicted, even for low filling fractions: conversely, for high filling fractions a near-complete transmission condition results. These resonance phenomena are associated with evanescent diffraction, which is sufficiently strong to reverse the step change in transmission upon establishment of electrical continuity; i.e., the connected structure demonstrates increased transmission with increasing filling fraction.

Dynamic performance of a suspended reinforced concrete footbridge under pedestrian movements

NASA Astrophysics Data System (ADS)

Drygala, I.; Dulinska, J.; Kondrat, K.

2018-02-01

In the paper the dynamic analysis of a suspended reinforced concrete footbridge over a national road located in South Poland was carried out. Firstly, modes and values of natural frequencies of vibration of the structure were calculated. The results of the numerical modal investigation shown that the natural frequencies of the structure coincided with the frequency of human beings during motion steps (walking fast or running). Hence, to consider the comfort standards, the dynamic response of the footbridge to a runner dynamic motion should be calculated. Secondly, the dynamic response of the footbridge was calculated taking into consideration two models of dynamic forces produced by a single running pedestrian: a ‘sine’ and ‘half-sine’ model. It occurred that the values of accelerations and displacements obtained for the ‘half-sine’ model of dynamic forces were greater than those obtained for the ‘sine’ model up 20%. The ‘sine’ model is appropriate only for walking users of the walkways, because the nature of their motion has continues characteristic. In the case of running users of walkways this theory is unfitting, since the forces produced by a running pedestrian has a discontinuous nature. In this scenario of calculations, a ‘half-sine’ model seemed to be more effective. Finally, the comfort conditions for the footbridge were evaluated. The analysis proved that the vertical comfort criteria were not exceeded for a single user of footbridge running or walking fast.

Analytical calculation of vibrations of electromagnetic origin in electrical machines

NASA Astrophysics Data System (ADS)

McCloskey, Alex; Arrasate, Xabier; Hernández, Xabier; Gómez, Iratxo; Almandoz, Gaizka

2018-01-01

Electrical motors are widely used and are often required to satisfy comfort specifications. Thus, vibration response estimations are necessary to reach optimum machine designs. This work presents an improved analytical model to calculate vibration response of an electrical machine. The stator and windings are modelled as a double circular cylindrical shell. As the stator is a laminated structure, orthotropic properties are applied to it. The values of those material properties are calculated according to the characteristics of the motor and the known material properties taken from previous works. Therefore, the model proposed takes into account the axial direction, so that length is considered, and also the contribution of windings, which differs from one machine to another. These aspects make the model valuable for a wide range of electrical motor types. In order to validate the analytical calculation, natural frequencies are calculated and compared to those obtained by Finite Element Method (FEM), giving relative errors below 10% for several circumferential and axial mode order combinations. It is also validated the analytical vibration calculation with acceleration measurements in a real machine. The comparison shows good agreement for the proposed model, being the most important frequency components in the same magnitude order. A simplified two dimensional model is also applied and the results obtained are not so satisfactory.

TopoToolbox: Using Sensor Topography to Calculate Psychologically Meaningful Measures from Event-Related EEG/MEG

PubMed Central

Tian, Xing; Poeppel, David; Huber, David E.

2011-01-01

The open-source toolbox “TopoToolbox” is a suite of functions that use sensor topography to calculate psychologically meaningful measures (similarity, magnitude, and timing) from multisensor event-related EEG and MEG data. Using a GUI and data visualization, TopoToolbox can be used to calculate and test the topographic similarity between different conditions (Tian and Huber, 2008). This topographic similarity indicates whether different conditions involve a different distribution of underlying neural sources. Furthermore, this similarity calculation can be applied at different time points to discover when a response pattern emerges (Tian and Poeppel, 2010). Because the topographic patterns are obtained separately for each individual, these patterns are used to produce reliable measures of response magnitude that can be compared across individuals using conventional statistics (Davelaar et al. Submitted and Huber et al., 2008). TopoToolbox can be freely downloaded. It runs under MATLAB (The MathWorks, Inc.) and supports user-defined data structure as well as standard EEG/MEG data import using EEGLAB (Delorme and Makeig, 2004). PMID:21577268

Determination Method of Bridge Rotation Angle Response Using MEMS IMU.

PubMed

Sekiya, Hidehiko; Kinomoto, Takeshi; Miki, Chitoshi

2016-11-09

To implement steel bridge maintenance, especially that related to fatigue damage, it is important to monitor bridge deformations under traffic conditions. Bridges deform and rotate differently under traffic load conditions because their structures differ in terms of length and flexibility. Such monitoring enables the identification of the cause of stress concentrations that cause fatigue damage and the proposal of appropriate countermeasures. However, although bridge deformation monitoring requires observations of bridge angle response as well as the bridge displacement response, measuring the rotation angle response of a bridge subject to traffic loads is difficult. Theoretically, the rotation angle response can be calculated by integrating the angular velocity, but for field measurements of actual in-service bridges, estimating the necessary boundary conditions would be difficult due to traffic-induced vibration. To solve the problem, this paper proposes a method for determining the rotation angle response of an in-service bridge from its angular velocity, as measured by a inertial measurement unit (IMU). To verify our proposed method, field measurements were conducted using nine micro-electrical mechanical systems (MEMS) IMUs and two contact displacement gauges. The results showed that our proposed method provided high accuracy when compared to the reference responses calculated by the contact displacement gauges.

Novel Electronic Structures of Ru-pnictides RuPn (Pn = P, As, Sb)

NASA Astrophysics Data System (ADS)

Goto, H.; Toriyama, T.; Konishi, T.; Ohta, Y.

Density-functional-theory-based electronic structure calculations are made to consider the novel electronic states of Ru-pnictides RuP and RuAs where the intriguing phase transitions and superconductivity under doping of Rh have been reported. We find that there appear nearly degenerate flat bands just at the Fermi level in the high-temperature metallic phase of RuP and RuAs; the flat-band states come mainly from the 4dxy orbitals of Ru ions and the Rh doping shifts the Fermi level just above the flat bands. The splitting of the flat bands caused by their electronic instability may then be responsible for the observed phase transition to the nonmagnetic insulating phase at low temperatures. We also find that the band structure calculated for RuSb resembles that of the doped RuP and RuAs, which is consistent with experiment where superconductivity occurs in RuSb without Rh doping.

First principles study on structural, lattice dynamical and thermal properties of BaCeO3

NASA Astrophysics Data System (ADS)

Zhang, Qingping; Ding, Jinwen; He, Min

2017-09-01

BaCeO3 exhibits impressive application potentials on solid oxide fuel cell electrolyte, hydrogen separation membrane and photocatalyst, owing to its unique ionic and electronic properties. In this article, the electronic structures, phonon spectra and thermal properties of BaCeO3 in orthorhombic, rhombohedral and cubic phases are investigated based on density functional theory. Comparisons with reported experimental results are also presented. The calculation shows that orthorhombic structure is both energetically and dynamically stable under ground state, which is supported by the experiment. Moreover, charge transfer between cations and anions accompanied with phase transition is observed, which is responsible for the softened phonon modes in rhombohedral and cubic phases. Besides, thermal properties are discussed. Oxygen atoms contribute most to the specific heat. The calculated entropy and specific heat at constant pressure fit well with the experimental ones within the measured temperature range.

Heat Transfer Principles in Thermal Calculation of Structures in Fire

PubMed Central

Zhang, Chao; Usmani, Asif

2016-01-01

Structural fire engineering (SFE) is a relatively new interdisciplinary subject, which requires a comprehensive knowledge of heat transfer, fire dynamics and structural analysis. It is predominantly the community of structural engineers who currently carry out most of the structural fire engineering research and design work. The structural engineering curriculum in universities and colleges do not usually include courses in heat transfer and fire dynamics. In some institutions of higher education, there are graduate courses for fire resistant design which focus on the design approaches in codes. As a result, structural engineers who are responsible for structural fire safety and are competent to do their jobs by following the rules specified in prescriptive codes may find it difficult to move toward performance-based fire safety design which requires a deep understanding of both fire and heat. Fire safety engineers, on the other hand, are usually focused on fire development and smoke control, and may not be familiar with the heat transfer principles used in structural fire analysis, or structural failure analysis. This paper discusses the fundamental heat transfer principles in thermal calculation of structures in fire, which might serve as an educational guide for students, engineers and researchers. Insights on problems which are commonly ignored in performance based fire safety design are also presented. PMID:26783379

Alpha particle and proton relative thermoluminescence efficiencies in LiF:Mg,Cu,P:is track structure theory up to the task?

PubMed

Horowitz, Y S; Siboni, D; Oster, L; Livingstone, J; Guatelli, S; Rosenfeld, A; Emfietzoglou, D; Bilski, P; Obryk, B

2012-07-01

Low-energy alpha particle and proton heavy charged particle (HCP) relative thermoluminescence (TL) efficiencies are calculated for the major dosimetric glow peak in LiF:Mg,Cu,P (MCP-N) in the framework of track structure theory (TST). The calculations employ previously published TRIPOS-E Monte Carlo track segment values of the radial dose in condensed phase LiF calculated at the Instituto National de Investigaciones Nucleares (Mexico) and experimentally measured normalised (60)Co gamma-induced TL dose-response functions, f(D), carried out at the Institute of Nuclear Physics (Poland). The motivation for the calculations is to test the validity of TST in a TL system in which f(D) is not supralinear (f(D) >1) and is not significantly dependent on photon energy contrary to the behaviour of the dose-response of composite peak 5 in the glow curve of LiF:Mg,Ti (TLD-100). The calculated HCP relative efficiencies in LiF:MCP-N are 23-87% lower than the experimentally measured values, indicating a weakness in the major premise of TST which exclusively relates HCP effects to the radiation action of the secondary electrons liberated by the HCP slowing down. However, an analysis of the uncertainties involved in the TST calculations and experiments (i.e. experimental measurement of f(D) at high levels of dose, sample light self-absorption and accuracy in the estimation of D(r), especially towards the end of the HCP track) indicate that these may be too large to enable a definite conclusion. More accurate estimation of sample light self-absorption, improved measurements of f(D) and full-track Monte Carlo calculations of D(r) incorporating improvements of the low-energy electron transport are indicated in order to reduce uncertainties and enable a final conclusion.

Preliminary design procedure for insulated structures subjected to transient heating

NASA Technical Reports Server (NTRS)

Adelman, H. M.

1979-01-01

Minimum-mass designs were obtained for insulated structural panels loaded by a general set of inplane forces and a time dependent temperature. Temperature and stress histories in the structure are given by closed-form solutions, and optimization of the insulation and structural thicknesses is performed by nonlinear mathematical programming techniques. Design calculations are described to evaluate the structural efficiency of eight materials under combined heating and mechanical loads: graphite/polyimide, graphite/epoxy, boron/aluminum, titanium, aluminum, Rene 41, carbon/carbon, and Lockalloy. The effect on design mass of intensity and duration of heating were assessed. Results indicate that an optimum structure may have a temperature response well below the recommended allowable temperature for the material.

The Status and Prospect of Research into Protective Structures of Bridge Piers against Rockfall Impact

NASA Astrophysics Data System (ADS)

Gao, Liang; Zhang, Shan; Zhang, Junfa; Wu, Xiangnan

2017-06-01

Rockfall impact on bridge piers threats severely the mountain bridge structures of lifeline engineering. Intended for mountain bridge pier protection against rockfall impact, the paper conducted comprehensive reviews on the research status of impact effects, anti-collision structure, impact response to rockfall, and protective design at home and abroad, and proposed a new-type protective structure against rockfall impact. In addition, the paper carried out deep studies on such key scientific issues as impact effect calculation, protective materials against rockfall impact, damage mechanism of protective units, and parameter optimization on the system of protective structures against rockfall impact as well, aiming to strength disaster prevention of mountain bridge structures.

Gypsum under pressure: A first-principles study

NASA Astrophysics Data System (ADS)

Giacomazzi, Luigi; Scandolo, Sandro

2010-02-01

We investigate by means of first-principles methods the structural response of gypsum (CaSO4ṡ2H2O) to pressures within and above the stability range of gypsum-I (P≤4GPa) . Structural and vibrational properties calculated for gypsum-I are in excellent agreement with experimental data. Compression within gypsum-I takes place predominantly through a reduction in the volume of the CaO8 polyhedra and through a distortion of the hydrogen bonds. The distance between CaSO4 layers becomes increasingly incompressible, indicating a mechanical limit to the packing of water molecules between the layers. We find that a structure with collapsed interlayer distances becomes more stable than gypsum-I above about 5 GPa. The collapse is concomitant with a rearrangement of the hydrogen-bond network of the water molecules. Comparison of the vibrational spectra calculated for this structure with experimental data taken above 5 GPa supports the validity of our model for the high-pressure phase of gypsum.

Band gaps and photocurrent responses of two novel alkaline earth metal(II) complexes based on 4,5-di(4‧-carboxylphenyl)benzene

NASA Astrophysics Data System (ADS)

Meng, Jiang Ping; Yan, Zhi Shuo; Long, Ji Ying; Gong, Yun; Lin, Jian Hua

2017-01-01

By using a rigid dicarboxylate ligand, 4,5-di(4‧-carboxylphenyl)benzene (H2L), two complexes formulated as SrL(DMF)(H2O)·(CH3CN) (DMF=N,N‧-dimethylformamide) (1) and BaL(H2O)2 (2) were solvothermally synthesized and structurally characterized by single-crystal X-ray diffraction. Complexes 1 and 2 display two-dimensional (2D) layer structures. The two complexes exhibit different electrochemical and photoelectrochemical properties. Their thermal stabilities, cyclic voltammograms, UV-vis absorption and diffuse reflectance spectra and photoluminescence properties have been investigated. The band structures, the total density of states (TDOS) and partial density of states (PDOS) of the two complexes were calculated by CASTEP program. Complex 2 exhibits much higher photocurrent density than complex 1. The Mott-Schottky plots reveal that complexes 1 and 2 both are p-type semiconductors, which are in agreement with their band structure calculations.

Periodic Forced Response of Structures Having Three-Dimensional Frictional Constraints

NASA Astrophysics Data System (ADS)

CHEN, J. J.; YANG, B. D.; MENQ, C. H.

2000-01-01

Many mechanical systems have moving components that are mutually constrained through frictional contacts. When subjected to cyclic excitations, a contact interface may undergo constant changes among sticks, slips and separations, which leads to very complex contact kinematics. In this paper, a 3-D friction contact model is employed to predict the periodic forced response of structures having 3-D frictional constraints. Analytical criteria based on this friction contact model are used to determine the transitions among sticks, slips and separations of the friction contact, and subsequently the constrained force which consists of the induced stick-slip friction force on the contact plane and the contact normal load. The resulting constrained force is often a periodic function and can be considered as a feedback force that influences the response of the constrained structures. By using the Multi-Harmonic Balance Method along with Fast Fourier Transform, the constrained force can be integrated with the receptance of the structures so as to calculate the forced response of the constrained structures. It results in a set of non-linear algebraic equations that can be solved iteratively to yield the relative motion as well as the constrained force at the friction contact. This method is used to predict the periodic response of a frictionally constrained 3-d.o.f. oscillator. The predicted results are compared with those of the direct time integration method so as to validate the proposed method. In addition, the effect of super-harmonic components on the resonant response and jump phenomenon is examined.

Gravity profiles across the Uyaijah Ring structure, Kingdom of Saudi Arabia

USGS Publications Warehouse

Gettings, M.E.; Andreasen, G.E.

1987-01-01

The resulting structural model, based on profile fits to gravity responses of three-dimensional models and excess-mass calculations, gives a depth estimate to the base of the complex of 4.75 km. The contacts of the complex are inferred to be steeply dipping inward along the southwest margin of the structure. To the north and east, however, the basal contact of the complex dips more gently inward (about 30 degrees). The ring structure appears to be composed of three laccolith-shaped plutons; two are granitic in composition and make up about 85 percent of the volume of the complex, and one is granodioritic and comprises the remaining 15 percent. The source area for the plutons appears to be in the southwest quadrant of the Uyaijah ring structure. A northwest-trending shear zone cuts the northern half of the structure and contains mafic dikes that have a small but identifiable gravity-anomaly response. The structural model agrees with models derived from geological interpretation except that the estimated depth to which the structure extends is decreased considerably by the gravity results.

Probabilistic structural analysis methods and applications

NASA Technical Reports Server (NTRS)

Cruse, T. A.; Wu, Y.-T.; Dias, B.; Rajagopal, K. R.

1988-01-01

An advanced algorithm for simulating the probabilistic distribution of structural responses due to statistical uncertainties in loads, geometry, material properties, and boundary conditions is reported. The method effectively combines an advanced algorithm for calculating probability levels for multivariate problems (fast probability integration) together with a general-purpose finite-element code for stress, vibration, and buckling analysis. Application is made to a space propulsion system turbine blade for which the geometry and material properties are treated as random variables.

Study on dynamic response measurement of the submarine pipeline by full-term FBG sensors.

PubMed

Zhou, Jinghai; Sun, Li; Li, Hongnan

2014-01-01

The field of structural health monitoring is concerned with accurately and reliably assessing the integrity of a given structure to reduce ownership costs, increase operational lifetime, and improve safety. In structural health monitoring systems, fiber Bragg grating (FBG) is a promising measurement technology for its superior ability of explosion proof, immunity to electromagnetic interference, and high accuracy. This paper is a study on the dynamic characteristics of fiber Bragg grating (FBG) sensors applied to a submarine pipeline, as well as an experimental investigation on a laboratory model of the pipeline. The dynamic response of a submarine pipeline under seismic excitation is a coupled vibration of liquid and solid interaction. FBG sensors and strain gauges are used to monitor the dynamic response of a submarine pipeline model under a variety of dynamic loading conditions and the maximum working frequency of an FBG strain sensor is calculated according to its dynamic strain responses. Based on the theoretical and experimental results, it can be concluded that FBG sensor is superior to strain gauge and satisfies the demand of dynamic strain measurement.

Study on Dynamic Response Measurement of the Submarine Pipeline by Full-Term FBG Sensors

PubMed Central

Zhou, Jinghai; Sun, Li; Li, Hongnan

2014-01-01

The field of structural health monitoring is concerned with accurately and reliably assessing the integrity of a given structure to reduce ownership costs, increase operational lifetime, and improve safety. In structural health monitoring systems, fiber Bragg grating (FBG) is a promising measurement technology for its superior ability of explosion proof, immunity to electromagnetic interference, and high accuracy. This paper is a study on the dynamic characteristics of fiber Bragg grating (FBG) sensors applied to a submarine pipeline, as well as an experimental investigation on a laboratory model of the pipeline. The dynamic response of a submarine pipeline under seismic excitation is a coupled vibration of liquid and solid interaction. FBG sensors and strain gauges are used to monitor the dynamic response of a submarine pipeline model under a variety of dynamic loading conditions and the maximum working frequency of an FBG strain sensor is calculated according to its dynamic strain responses. Based on the theoretical and experimental results, it can be concluded that FBG sensor is superior to strain gauge and satisfies the demand of dynamic strain measurement. PMID:24971391

Analysis on mechanics response of long-life asphalt pavement at moist hot heavy loading area

NASA Astrophysics Data System (ADS)

Xu, Xinquan; Li, Hao; Wu, Chuanhai; Li, Shanqiang

2018-04-01

Based on the durability of semi-rigid base asphalt pavement test road in Guangdong Yunluo expressway, by comparing the mechanics response of modified semi-rigid base, RCC base and inverted semi-rigid base with the state of continuous, using four unit five parameter model to evaluate rut depth of asphalt pavement structure, and through commonly used fatigue life prediction model to evaluate fatigue performance of three types of asphalt pavement structure. Theoretical calculation and four years tracking observation results of test road show that rut depth of modified semi-rigid base asphalt pavement is the minimum, the road performance is the best, and the fatigue performance is the optimal.

Sensitivity analysis of a wing aeroelastic response

NASA Technical Reports Server (NTRS)

Kapania, Rakesh K.; Eldred, Lloyd B.; Barthelemy, Jean-Francois M.

1991-01-01

A variation of Sobieski's Global Sensitivity Equations (GSE) approach is implemented to obtain the sensitivity of the static aeroelastic response of a three-dimensional wing model. The formulation is quite general and accepts any aerodynamics and structural analysis capability. An interface code is written to convert one analysis's output to the other's input, and visa versa. Local sensitivity derivatives are calculated by either analytic methods or finite difference techniques. A program to combine the local sensitivities, such as the sensitivity of the stiffness matrix or the aerodynamic kernel matrix, into global sensitivity derivatives is developed. The aerodynamic analysis package FAST, using a lifting surface theory, and a structural package, ELAPS, implementing Giles' equivalent plate model are used.

Reflection characterization of nano-sized dielectric structure in Morpho butterfly wings

NASA Astrophysics Data System (ADS)

Zhu, Dong

2017-10-01

Morpho butterflies living in Central and South America are well-known for their structural-colored blue wings. The blue coloring originates from the interaction of light with nano-sized dielectric structures that are equipped on the external surface of scales covering over their wings. The high-accuracy nonstandard finite-difference time domain (NS-FDTD) method is used to investigate the reflection characterization from the nanostructures. In the NS-FDTD calculation, a computational model is built to mimic the actual tree-like multilayered structures wherever possible using the hyperbolic tangent functions. It is generally known that both multilayer interference and diffraction grating phenomena can occur when light enters the nano-sized multilayered structure. To answer the question that which phenomenon is mainly responsible for the blue coloring, the NS-FDTD calculation is performed under various incidence angles at wavelengths from 360 to 500 nm. The calculated results at one incident wavelength under different incidence angles are visualized in a two-dimensional mapping image, where horizontal and vertical axes are incidence and reflection angles, respectively. The images demonstrate a remarkable transition from a ring-like pattern at shorter wavelengths to a retro-reflection pattern at longer wavelengths. To clarify the origin of the pattern transition, the model is separated into several simpler parts and compared their mapping images with the theoretical diffraction calculations. It can be concluded that the blue coloring at longer wavelengths is mainly caused by the cooperation of multilayer interference and retro-reflection while the effect of diffraction grating is predominant at shorter wavelengths.

Modeling Fission Product Sorption in Graphite Structures

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

Szlufarska, Izabela; Morgan, Dane; Allen, Todd

2013-04-08

The goal of this project is to determine changes in adsorption and desorption of fission products to/from nuclear-grade graphite in response to a changing chemical environment. First, the project team will employ principle calculations and thermodynamic analysis to predict stability of fission products on graphite in the presence of structural defects commonly observed in very high- temperature reactor (VHTR) graphites. Desorption rates will be determined as a function of partial pressure of oxygen and iodine, relative humidity, and temperature. They will then carry out experimental characterization to determine the statistical distribution of structural features. This structural information will yield distributionsmore » of binding sites to be used as an input for a sorption model. Sorption isotherms calculated under this project will contribute to understanding of the physical bases of the source terms that are used in higher-level codes that model fission product transport and retention in graphite. The project will include the following tasks: Perform structural characterization of the VHTR graphite to determine crystallographic phases, defect structures and their distribution, volume fraction of coke, and amount of sp2 versus sp3 bonding. This information will be used as guidance for ab initio modeling and as input for sorptivity models; Perform ab initio calculations of binding energies to determine stability of fission products on the different sorption sites present in nuclear graphite microstructures. The project will use density functional theory (DFT) methods to calculate binding energies in vacuum and in oxidizing environments. The team will also calculate stability of iodine complexes with fission products on graphite sorption sites; Model graphite sorption isotherms to quantify concentration of fission products in graphite. The binding energies will be combined with a Langmuir isotherm statistical model to predict the sorbed concentration of fission products on each type of graphite site. The model will include multiple simultaneous adsorbing species, which will allow for competitive adsorption effects between different fission product species and O and OH (for modeling accident conditions).« less

Computational aspects of sensitivity calculations in linear transient structural analysis. Ph.D. Thesis - Virginia Polytechnic Inst. and State Univ.

NASA Technical Reports Server (NTRS)

Greene, William H.

1990-01-01

A study was performed focusing on the calculation of sensitivities of displacements, velocities, accelerations, and stresses in linear, structural, transient response problems. One significant goal of the study was to develop and evaluate sensitivity calculation techniques suitable for large-order finite element analyses. Accordingly, approximation vectors such as vibration mode shapes are used to reduce the dimensionality of the finite element model. Much of the research focused on the accuracy of both response quantities and sensitivities as a function of number of vectors used. Two types of sensitivity calculation techniques were developed and evaluated. The first type of technique is an overall finite difference method where the analysis is repeated for perturbed designs. The second type of technique is termed semi-analytical because it involves direct, analytical differentiation of the equations of motion with finite difference approximation of the coefficient matrices. To be computationally practical in large-order problems, the overall finite difference methods must use the approximation vectors from the original design in the analyses of the perturbed models. In several cases this fixed mode approach resulted in very poor approximations of the stress sensitivities. Almost all of the original modes were required for an accurate sensitivity and for small numbers of modes, the accuracy was extremely poor. To overcome this poor accuracy, two semi-analytical techniques were developed. The first technique accounts for the change in eigenvectors through approximate eigenvector derivatives. The second technique applies the mode acceleration method of transient analysis to the sensitivity calculations. Both result in accurate values of the stress sensitivities with a small number of modes and much lower computational costs than if the vibration modes were recalculated and then used in an overall finite difference method.

3D local structure around copper site of rabbit prion-related protein: Quantitative determination by XANES spectroscopy combined with multiple-scattering calculations

NASA Astrophysics Data System (ADS)

Cui, P. X.; Lian, F. L.; Wang, Y.; Wen, Yi; Chu, W. S.; Zhao, H. F.; Zhang, S.; Li, J.; Lin, D. H.; Wu, Z. Y.

2014-02-01

Prion-related protein (PrP), a cell-surface copper-binding glycoprotein, is considered to be responsible for a number of transmissible spongiform encephalopathies (TSEs). The structural conversion of PrP from the normal cellular isoform (PrPC) to the post-translationally modified form (PrPSc) is thought to be relevant to Cu2+ binding to histidine residues. Rabbits are one of the few mammalian species that appear to be resistant to TSEs, because of the structural characteristics of the rabbit prion protein (RaPrPC) itself. Here we determined the three-dimensional local structure around the C-terminal high-affinity copper-binding sites using X-ray absorption near-edge structure combined with ab initio calculations in the framework of the multiple-scattering (MS) theory. Result shows that two amino acid resides, Gln97 and Met108, and two histidine residues, His95 and His110, are involved in binding this copper(II) ion. It might help us understand the roles of copper in prion conformation conversions, and the molecular mechanisms of prion-involved diseases.

User's Manual for Computer Program ROTOR. [to calculate tilt-rotor aircraft dynamic characteristics

NASA Technical Reports Server (NTRS)

Yasue, M.

1974-01-01

A detailed description of a computer program to calculate tilt-rotor aircraft dynamic characteristics is presented. This program consists of two parts: (1) the natural frequencies and corresponding mode shapes of the rotor blade and wing are developed from structural data (mass distribution and stiffness distribution); and (2) the frequency response (to gust and blade pitch control inputs) and eigenvalues of the tilt-rotor dynamic system, based on the natural frequencies and mode shapes, are derived. Sample problems are included to assist the user.

Structure and oil responsiveness of viscoelastic fluids based on mixed anionic/cationic wormlike surfactant micelles

NASA Astrophysics Data System (ADS)

Shibaev, A. V.; Makarov, A. V.; Aleshina, A. L.; Rogachev, A. V.; Kuklin, A. I.; Philippova, O. E.

2017-05-01

In this work, a combination of small-angle neutron scattering, dynamic light scattering and rheometry was applied in order to investigate the structure and oil responsiveness of anionic/cationic wormlike surfactant micelles formed in a mixture of potassium oleate and n-octyltrimethylammonium bromide (C8TAB). A new facile method of calculating the structure factor of charged interacting wormlike micelles was proposed. It was shown that the mean distance between the micelles decreases upon the increase of the amount of cationic co-surfactant and lowering of the net micellar charge. It was demonstrated that highly viscous fluids containing mixed anionic/cationic wormlike micelles are highly responsive to oil due to its solubilization inside the micellar cores, which leads to the disruption of micelles and formation of microemulsion droplets. Experimental data suggest that solubilization of oil proceeds differently in the case of mixed anionic/cationic micelles in the absence of salt, and anionic micelles of the same surfactant in the presence of KCl.

Investigation of the structural, mechanical, dynamical and thermal properties of CsCaF3 and CsCdF3

NASA Astrophysics Data System (ADS)

Salmankurt, Bahadır; Duman, Sıtkı

2016-04-01

The structural, mechanical, dynamical and thermal properties of CsCaF3 and CsCdF3 are presented by using an ab initio pseudopotential method and a linear response scheme, within the generalized gradient approximation. The obtained structural and mechanical properties are in good agreement with other available theoretical and experimental studies. The calculated elastic constants of these materials obey the cubic stability conditions. It has been found that CsCaF3 is brittle whereas CsCdF3 has ductile manner. The full phonon dispersion curves of these materials are reported for the first time in the literature. We have found that calculated phonon modes are positive along the all symmetry directions, indicating that these materials are dynamically stable at the cubic structure. The obtained zone-center phonon modes for CsCaF3 (IR data) are found to be 83 (98) cm-1, 104 (115) cm-1, 120 cm-1, 180 (192) cm-1, 231 (250.5) cm-1, 361 (374) cm-1, 446 (449) cm-1. Also, we have calculated internal energy, Helmholtz free energy, constant-volume specific heat, entropy and Debye temperature as function of temperature. At the 300 K, specific heats are calculated to be 113.36 J mol-1 K-1 and 115.58 J mol-1 K-1 for CsCaF3 and CsCdF3 ,respectively, which are lower than Doulong-Petit limit (12 472 J mol-1 K-1).

Ab-initio conformational epitope structure prediction using genetic algorithm and SVM for vaccine design.

PubMed

Moghram, Basem Ameen; Nabil, Emad; Badr, Amr

2018-01-01

T-cell epitope structure identification is a significant challenging immunoinformatic problem within epitope-based vaccine design. Epitopes or antigenic peptides are a set of amino acids that bind with the Major Histocompatibility Complex (MHC) molecules. The aim of this process is presented by Antigen Presenting Cells to be inspected by T-cells. MHC-molecule-binding epitopes are responsible for triggering the immune response to antigens. The epitope's three-dimensional (3D) molecular structure (i.e., tertiary structure) reflects its proper function. Therefore, the identification of MHC class-II epitopes structure is a significant step towards epitope-based vaccine design and understanding of the immune system. In this paper, we propose a new technique using a Genetic Algorithm for Predicting the Epitope Structure (GAPES), to predict the structure of MHC class-II epitopes based on their sequence. The proposed Elitist-based genetic algorithm for predicting the epitope's tertiary structure is based on Ab-Initio Empirical Conformational Energy Program for Peptides (ECEPP) Force Field Model. The developed secondary structure prediction technique relies on Ramachandran Plot. We used two alignment algorithms: the ROSS alignment and TM-Score alignment. We applied four different alignment approaches to calculate the similarity scores of the dataset under test. We utilized the support vector machine (SVM) classifier as an evaluation of the prediction performance. The prediction accuracy and the Area Under Receiver Operating Characteristic (ROC) Curve (AUC) were calculated as measures of performance. The calculations are performed on twelve similarity-reduced datasets of the Immune Epitope Data Base (IEDB) and a large dataset of peptide-binding affinities to HLA-DRB1*0101. The results showed that GAPES was reliable and very accurate. We achieved an average prediction accuracy of 93.50% and an average AUC of 0.974 in the IEDB dataset. Also, we achieved an accuracy of 95.125% and an AUC of 0.987 on the HLA-DRB1*0101 allele of the Wang benchmark dataset. The results indicate that the proposed prediction technique "GAPES" is a promising technique that will help researchers and scientists to predict the protein structure and it will assist them in the intelligent design of new epitope-based vaccines. Copyright © 2017 Elsevier B.V. All rights reserved.

Structural organization of G-protein-coupled receptors

NASA Astrophysics Data System (ADS)

Lomize, Andrei L.; Pogozheva, Irina D.; Mosberg, Henry I.

1999-07-01

Atomic-resolution structures of the transmembrane 7-α-helical domains of 26 G-protein-coupled receptors (GPCRs) (including opsins, cationic amine, melatonin, purine, chemokine, opioid, and glycoprotein hormone receptors and two related proteins, retinochrome and Duffy erythrocyte antigen) were calculated by distance geometry using interhelical hydrogen bonds formed by various proteins from the family and collectively applied as distance constraints, as described previously [Pogozheva et al., Biophys. J., 70 (1997) 1963]. The main structural features of the calculated GPCR models are described and illustrated by examples. Some of the features reflect physical interactions that are responsible for the structural stability of the transmembrane α-bundle: the formation of extensive networks of interhelical H-bonds and sulfur-aromatic clusters that are spatially organized as 'polarity gradients' the close packing of side-chains throughout the transmembrane domain; and the formation of interhelical disulfide bonds in some receptors and a plausible Zn2+ binding center in retinochrome. Other features of the models are related to biological function and evolution of GPCRs: the formation of a common 'minicore' of 43 evolutionarily conserved residues; a multitude of correlated replacements throughout the transmembrane domain; an Na+-binding site in some receptors, and excellent complementarity of receptor binding pockets to many structurally dissimilar, conformationally constrained ligands, such as retinal, cyclic opioid peptides, and cationic amine ligands. The calculated models are in good agreement with numerous experimental data.

Structure and superconductivity in the ternary silicide CaAlSi

NASA Astrophysics Data System (ADS)

Ma, Rong; Huang, Gui-Qin; Liu, Mei

2007-06-01

Using the linear response-linearized Muffin-tin orbital (LR-LMTO) method, we study the electronic band structure, phonon spectra, electron-phonon coupling and superconductivity for c-axis ferromagnetic-like (F-like) and antiferromagnetic-like (AF-like) structures in ternary silicide CaAlSi. The following conclusions are drawn from our calculations. If Al and Si atoms are assumed to arrange along the c axis in an F-like long-range ordering (-Al-Al-Al-and-Si-Si-Si-), one could obtain the ultrasoft B1g phonon mode and thus very strong electron-phonon coupling in CaAlSi. However, the appearance of imaginary frequency phonon modes indicates the instability of such a structure. For Al and Si atoms arranging along the c axis in an AF-like long-range ordering (-Al-Si-Al-), the calculated electron-phonon coupling constant is equal to 0.8 and the logarithmically averaged frequency is 146.8 K. This calculated result can correctly yield the superconducting transition temperature of CaAlSi by the standard BCS theory in the moderate electron-phonon coupling strength. We propose that an AF-like superlattice model for Al (or Si) atoms along the c direction may mediate the inconsistency estimated from theory and experiment, and explain the anomalous superconductivity in CaAlSi.

Hydrogen bonding interactions and supramolecular assemblies in 2-amino guanidinium 4-methyl benzene sulphonate crystal structure: Hirshfeld surfaces and computational calculations

NASA Astrophysics Data System (ADS)

Muthuraja, P.; Joselin Beaula, T.; Balachandar, S.; Bena Jothy, V.; Dhandapani, M.

2017-10-01

2-aminoguanidinium 4-methyl benzene sulphonate (AGMS), an organic compound with big assembly of hydrogen bonding interactions was crystallized at room temperature. The structure of the compound was confirmed by FT-IR, NMR and single crystal X-ray diffraction analysis. Numerous hydrogen bonded interactions were found to form supramolecular assemblies in the molecular structure. Fingerprint plots of Hirshfeld surface analysis spells out the interactions in various directions. The molecular structure of AGMS was optimised by HF, MP2 and DFT (B3LYP and CAM-B3LYP) methods at 6-311G (d,p) basis set and the geometrical parameters were compared. Electrostatic potential calculations of the reactants and product confirm the transfer of proton. Optical properties of AGMS were ascertained by UV-Vis absorbance and reflectance spectra. The band gap of AGMS is found to be 2.689 eV. Due to numerous hydrogen bonds, the crystal is thermally stable up to 200 °C. Hyperconjugative interactions which are responsible for the second hyperpolarizabilities were accounted by NBO analysis. Static and frequency dependent optical properties were calculated at HF and DFT methods. The hyperpolarizabilities of AGMS increase rapidly at frequencies 0.0428 and 0.08 a.u. compared to static one. The compound exhibits violet and blue emission.

Model of lightning strike to a steel reinforce structure using PSpice

NASA Astrophysics Data System (ADS)

Koone, Neil; Condren, Brian

2003-03-01

Surges and arcs from lightning can pose hazards to personnel and sensitive equipment and processes. Steel reinforcement in structures can act as a Faraday cage mitigating lightning effects. Knowing a structure's response to a lightning strike allows hazards associated with lightning to be analyzed. A model of lightning's response in a steel reinforced structure has been developed using PSpice (a commercial circuit simulation). Segments of rebar are modeled as inductors and resistors in series. A program has been written to take architectural information of a steel reinforced structure and "build" a circuit network that is analogous to the network of reinforcement in a facility. A severe current waveform (simulating a 99th percentile lightning strike), modeled as a current source, is introduced in the circuit network, and potential differences within the structure are determined using PSpice. A visual three-dimensional model of the facility displays the voltage distribution across the structure using color to indicate the potential difference relative to the floor. Clear air arcing distances can be calculated from the voltage distribution using a conservative value for the dielectric breakdown strength of air.

Comprehensive photonics-electronics convergent simulation and its application to high-speed electronic circuit integration on a Si/Ge photonic chip

NASA Astrophysics Data System (ADS)

Takeda, Kotaro; Honda, Kentaro; Takeya, Tsutomu; Okazaki, Kota; Hiraki, Tatsurou; Tsuchizawa, Tai; Nishi, Hidetaka; Kou, Rai; Fukuda, Hiroshi; Usui, Mitsuo; Nosaka, Hideyuki; Yamamoto, Tsuyoshi; Yamada, Koji

2015-01-01

We developed a design technique for a photonics-electronics convergence system by using an equivalent circuit of optical devices in an electrical circuit simulator. We used the transfer matrix method to calculate the response of an optical device. This method used physical parameters and dimensions of optical devices as calculation parameters to design a device in the electrical circuit simulator. It also used an intermediate frequency to express the wavelength dependence of optical devices. By using both techniques, we simulated bit error rates and eye diagrams of optical and electrical integrated circuits and calculated influences of device structure change and wavelength shift penalty.

Infrared spectroscopy of copper-resveratrol complexes: A joint experimental and theoretical study

NASA Astrophysics Data System (ADS)

Chiavarino, B.; Crestoni, M. E.; Fornarini, S.; Taioli, S.; Mancini, I.; Tosi, P.

2012-07-01

Infrared multiple-photon dissociation spectroscopy has been used to record vibrational spectra of charged copper-resveratrol complexes in the 3500-3700 cm-1 and 1100-1900 cm-1 regions. Minimum energy structures have been determined by density functional theory calculations using plane waves and pseudopotentials. In particular, the copper(I)-resveratrol complex presents a tetra-coordinated metal bound with two carbon atoms of the alkenyl moiety and two closest carbons of the adjoining resorcinol ring. For these geometries vibrational spectra have been calculated by using linear response theory. The good agreement between experimental and calculated IR spectra for the selected species confirms the overall reliability of the proposed geometries.

Exploring the molecular basis of dsRNA recognition by NS1 protein of influenza A virus using molecular dynamics simulation and free energy calculation.

PubMed

Pan, Dabo; Sun, Huijun; Shen, Yulin; Liu, Huanxiang; Yao, Xiaojun

2011-12-01

The frequent outbreak of influenza pandemic and the limited available anti-influenza drugs highlight the urgent need for the development of new antiviral drugs. The dsRNA-binding surface of nonstructural protein 1 of influenza A virus (NS1A) is a promising target. The detailed understanding of NS1A-dsRNA interaction will be valuable for structure-based anti-influenza drug discovery. To characterize and explore the key interaction features between dsRNA and NS1A, molecular dynamics simulation combined with MM-GBSA calculations were performed. Based on the MM-GBSA calculations, we find that the intermolecular van der Waals interaction and the nonpolar solvation term provide the main driving force for the binding process. Meanwhile, 17 key residues from NS1A were identified to be responsible for the dsRNA binding. Compared with the wild type NS1A, all the studied mutants S42A, T49A, R38A, R35AR46A have obvious reduced binding free energies with dsRNA reflecting in the reduction of the polar and/or nonpolar interactions. In addition, the structural and energy analysis indicate the mutations have a small effect to the backbone structures but the loss of side chain interactions is responsible for the decrease of the binding affinity. The uncovering of NS1A-dsRNA recognition mechanism will provide some useful insights and new chances for the development of anti-influenza drugs. Copyright © 2011 Elsevier B.V. All rights reserved.

A recipe for free-energy functionals of polarizable molecular fluids

NASA Astrophysics Data System (ADS)

Sundararaman, Ravishankar; Letchworth-Weaver, Kendra; Arias, T. A.

2014-04-01

Classical density-functional theory is the most direct approach to equilibrium structures and free energies of inhomogeneous liquids, but requires the construction of an approximate free-energy functional for each liquid of interest. We present a general recipe for constructing functionals for small-molecular liquids based only on bulk experimental properties and ab initio calculations of a single solvent molecule. This recipe combines the exact free energy of the non-interacting system with fundamental measure theory for the repulsive contribution and a weighted density functional for the short-ranged attractive interactions. We add to these ingredients a weighted polarization functional for the long-range correlations in both the rotational and molecular-polarizability contributions to the dielectric response. We also perform molecular dynamics calculations for the free energy of cavity formation and the high-field dielectric response, and show that our free-energy functional adequately describes these properties (which are key for accurate solvation calculations) for all three solvents in our study: water, chloroform, and carbon tetrachloride.

Contrasts in short- and long-term responses of Mediterranean reptile species to fire and habitat structure.

PubMed

Santos, Xavier; Badiane, Arnaud; Matos, Cátia

2016-01-01

Changes in habitat structure constitute a major factor explaining responses of reptiles to fire. However, few studies have examined habitat factors that covary with fire-history variables to explain reptile responses. We hypothesise that more complex habitats should support richer reptile communities, and that species-specific relative abundance should be related to particular habitat features. From spring 2012-2014, twenty-five transects were surveyed in the Albera Region (north-east Iberia). The vegetation structure was measured and the extent of habitat types in a 1000-m buffer around each transect calculated. Reptile-community metrics (species richness and reptile abundance) were related to fire history, vegetation structure, and habitat types, using generalized additive models. These metrics correlated with habitat-structure variables but not with fire history. The number of species increased with more complex habitats but decreased with pine-plantation abundance in the 1000-m buffer. We found contrasting responses among reptiles in terms of time since fire and those responses differed according to vegetation variables and habitat types. An unplanned fire in August 2012 provided the opportunity to compare reptile abundance values between pre-fire and the short term (1-2 years) after the fire. Most species exhibited a negative short-term response to the 2012 fire except Tarentola mauritanica, a gecko that inhabits large rocks, as opposed to other ground-dwelling species. In the reptiles studied, contrasting responses to time since fire are consistent with the habitat-accommodation model of succession. These differences are linked to specific microhabitat preferences and suggest that functional traits can be used to predict species-specific responses to fire.

Probabilistic evaluation of uncertainties and risks in aerospace components

NASA Technical Reports Server (NTRS)

Shah, A. R.; Shiao, M. C.; Nagpal, V. K.; Chamis, C. C.

1992-01-01

This paper summarizes a methodology developed at NASA Lewis Research Center which computationally simulates the structural, material, and load uncertainties associated with Space Shuttle Main Engine (SSME) components. The methodology was applied to evaluate the scatter in static, buckling, dynamic, fatigue, and damage behavior of the SSME turbo pump blade. Also calculated are the probability densities of typical critical blade responses, such as effective stress, natural frequency, damage initiation, most probable damage path, etc. Risk assessments were performed for different failure modes, and the effect of material degradation on the fatigue and damage behaviors of a blade were calculated using a multi-factor interaction equation. Failure probabilities for different fatigue cycles were computed and the uncertainties associated with damage initiation and damage propagation due to different load cycle were quantified. Evaluations on the effects of mistuned blades on a rotor were made; uncertainties in the excitation frequency were found to significantly amplify the blade responses of a mistuned rotor. The effects of the number of blades on a rotor were studied. The autocorrelation function of displacements and the probability density function of the first passage time for deterministic and random barriers for structures subjected to random processes also were computed. A brief discussion was included on the future direction of probabilistic structural analysis.

Relaxation mechanisms, structure and properties of semi-coherent interfaces

DOE PAGES

Shao, Shuai; Wang, Jian

2015-10-15

In this work, using the Cu–Ni (111) semi-coherent interface as a model system, we combine atomistic simulations and defect theory to reveal the relaxation mechanisms, structure, and properties of semi-coherent interfaces. By calculating the generalized stacking fault energy (GSFE) profile of the interface, two stable structures and a high-energy structure are located. During the relaxation, the regions that possess the stable structures expand and develop into coherent regions; the regions with high-energy structure shrink into the intersection of misfit dislocations (nodes). This process reduces the interface excess potential energy but increases the core energy of the misfit dislocations and nodes.more » The core width is dependent on the GSFE of the interface. The high-energy structure relaxes by relative rotation and dilatation between the crystals. The relative rotation is responsible for the spiral pattern at nodes. The relative dilatation is responsible for the creation of free volume at nodes, which facilitates the nodes’ structural transformation. Several node structures have been observed and analyzed. In conclusion, the various structures have significant impact on the plastic deformation in terms of lattice dislocation nucleation, as well as the point defect formation energies.« less

Spectral properties of excitons in the bilayer graphene

NASA Astrophysics Data System (ADS)

Apinyan, V.; Kopeć, T. K.

2018-01-01

In this paper, we consider the spectral properties of the bilayer graphene with the local excitonic pairing interaction between the electrons and holes. We consider the generalized Hubbard model, which includes both intralayer and interlayer Coulomb interaction parameters. The solution of the excitonic gap parameter is used to calculate the electronic band structure, single-particle spectral functions, the hybridization gap, and the excitonic coherence length in the bilayer graphene. We show that the local interlayer Coulomb interaction is responsible for the semimetal-semiconductor transition in the double layer system, and we calculate the hybridization gap in the band structure above the critical interaction value. The formation of the excitonic band gap is reported as the threshold process and the momentum distribution functions have been calculated numerically. We show that in the weak coupling limit the system is governed by the Bardeen-Cooper-Schrieffer (BCS)-like pairing state. Contrary, in the strong coupling limit the excitonic condensate states appear in the semiconducting phase, by forming the Dirac's pockets in the reciprocal space.

Fast Bayesian approach for modal identification using forced vibration data considering the ambient effect

NASA Astrophysics Data System (ADS)

Ni, Yan-Chun; Zhang, Feng-Liang

2018-05-01

Modal identification based on vibration response measured from real structures is becoming more popular, especially after benefiting from the great improvement of the measurement technology. The results are reliable to estimate the dynamic performance, which fits the increasing requirement of different design configurations of the new structures. However, the high-quality vibration data collection technology calls for a more accurate modal identification method to improve the accuracy of the results. Through the whole measurement process of dynamic testing, there are many aspects that will cause the rise of uncertainty, such as measurement noise, alignment error and modeling error, since the test conditions are not directly controlled. Depending on these demands, a Bayesian statistical approach is developed in this work to estimate the modal parameters using the forced vibration response of structures, simultaneously considering the effect of the ambient vibration. This method makes use of the Fast Fourier Transform (FFT) of the data in a selected frequency band to identify the modal parameters of the mode dominating this frequency band and estimate the remaining uncertainty of the parameters correspondingly. In the existing modal identification methods for forced vibration, it is generally assumed that the forced vibration response dominates the measurement data and the influence of the ambient vibration response is ignored. However, ambient vibration will cause modeling error and affect the accuracy of the identified results. The influence is shown in the spectra as some phenomena that are difficult to explain and irrelevant to the mode to be identified. These issues all mean that careful choice of assumptions in the identification model and fundamental formulation to account for uncertainty are necessary. During the calculation, computational difficulties associated with calculating the posterior statistics are addressed. Finally, a fast computational algorithm is proposed so that the method can be practically implemented. Numerical verification with synthetic data and applicable investigation with full-scale field structures data are all carried out for the proposed method.

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

Steiner, J.L.; Lime, J.F.; Elson, J.S.

One dimensional TRAC transient calculations of the process inherent ultimate safety (PIUS) advanced reactor design were performed for a pump-trip SCRAM. The TRAC calculations showed that the reactor power response and shutdown were in qualitative agreement with the one-dimensional analyses presented in the PIUS Preliminary Safety Information Document (PSID) submitted by Asea Brown Boveri (ABB) to the US Nuclear Regulatory Commission for preapplication safety review. The PSID analyses were performed with the ABB-developed RIGEL code. The TRAC-calculated phenomena and trends were also similar to those calculated with another one-dimensional PIUS model, the Brookhaven National Laboratory developed PIPA code. A TRACmore » pump-trip SCRAM transient has also been calculated with a TRAC model containing a multi-dimensional representation of the PIUS intemal flow structures and core region. The results obtained using the TRAC fully one-dimensional PIUS model are compared to the RIGEL, PIPA, and TRAC multi-dimensional results.« less

PCM/TD-DFT analysis of 1-bromo-2,3-dichlorobenzene--a combined study of experimental (FT-IR and FT-Raman) and theoretical calculations.

PubMed

Arivazhagan, M; Muniappan, P; Meenakshi, R; Rajavel, G

2013-03-15

This study represents an integral approach towards understanding the electronic and structural aspects of 1-bromo-2,3-dichlorobenzene (BDCB). The experimental spectral bands were structurally assigned with the theoretical calculation, and the thermodynamic properties of the studied compound were obtained from the theoretically calculated frequencies. The relationship between the structure and absorption spectrum and effects of solvents have been discussed. It turns that the hybrid PBE1PBE functional with 6-311+G(d,p) basis provide reliable λ(max) when solvent effects are included in the model. The NBO analysis reveals that the studied compound presents a structural characteristic of electron-transfer within the compound. The frontier molecular orbitals (HOMO-LUMO) are responsible for the electron polarization and electron-transfer properties. The reactivity sites are identified by mapping the electron density into electrostatic potential surface (MESP). Besides, (13)C and (1)H have been calculated using the gauge-invariant atomic orbital (GIAO) method. The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. Furthermore, the studied compound can be used as a good nonlinear optical material due to the higher value of first hyper polarizability (5.7 times greater than that of urea (0.37289×10(-30) esu)). Finally, it is worth to mentioning that solvent induces a considerable red shift of the absorption maximum going from the gas phase, and a slight blue shift of the transition S(0)→S(1) going from less polar to more polar solvents. Copyright © 2012 Elsevier B.V. All rights reserved.

Modeling Current-Voltage Charateristics of Proteorhodopsin and Bacteriorhodopsin: Towards an Optoelectronics Based on Proteins.

PubMed

Alfinito, Eleonora; Reggiani, Lino

2016-10-01

Current-voltage characteristics of metal-protein-metal structures made of proteorhodopsin and bacteriorhodopsin are modeled by using a percolation-like approach. Starting from the tertiary structure pertaining to the single protein, an analogous resistance network is created. Charge transfer inside the network is described as a sequential tunneling mechanism and the current is calculated for each value of the given voltage. The theory is validated with available experiments, in dark and light. The role of the tertiary structure of the single protein and of the mechanisms responsible for the photo-activity is discussed.

Nonlinear heat transfer and structural analyses of SSME turbine blades

NASA Technical Reports Server (NTRS)

Abdul-Aziz, A.; Kaufman, A.

1987-01-01

Three-dimensional nonlinear finite-element heat transfer and structural analyses were performed for the first stage high-pressure fuel turbopump blade of the space shuttle main engine (SSME). Directionally solidified (DS) MAR-M 246 material properties were considered for the analyses. Analytical conditions were based on a typical test stand engine cycle. Blade temperature and stress-strain histories were calculated using MARC finite-element computer code. The study was undertaken to assess the structural response of an SSME turbine blade and to gain greater understanding of blade damage mechanisms, convective cooling effects, and the thermal-mechanical effects.

An approximate methods approach to probabilistic structural analysis

NASA Technical Reports Server (NTRS)

Mcclung, R. C.; Millwater, H. R.; Wu, Y.-T.; Thacker, B. H.; Burnside, O. H.

1989-01-01

A probabilistic structural analysis method (PSAM) is described which makes an approximate calculation of the structural response of a system, including the associated probabilistic distributions, with minimal computation time and cost, based on a simplified representation of the geometry, loads, and material. The method employs the fast probability integration (FPI) algorithm of Wu and Wirsching. Typical solution strategies are illustrated by formulations for a representative critical component chosen from the Space Shuttle Main Engine (SSME) as part of a major NASA-sponsored program on PSAM. Typical results are presented to demonstrate the role of the methodology in engineering design and analysis.

Experimental study on Statistical Damage Detection of RC Structures based on Wavelet Packet Analysis

NASA Astrophysics Data System (ADS)

Zhu, X. Q.; Law, S. S.; Jayawardhan, M.

2011-07-01

A novel damage indicator based on wavelet packet transform is developed in this study for structural health monitoring. The response signal of a structure under an impact load is normalized and then decomposed into wavelet packet components. Energies of these wavelet packet components are then calculated to obtain the energy distribution. A statistical indicator is developed to describe the damage extent of the structure. This approach is applied to the test results from simply supported reinforced concrete beams in the laboratory. Cases with single damage are created from static loading, and accelerations of the structure from under impact loads are analyzed. Results show that the method can be used for the damage monitoring and assessment of the structure.

Photodiode design study. Final report, May--December 1977

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

Lamorte, M.F.

1977-12-01

The purpose of this work was to apply the analytical method developed for single junction and multijunction solar cells, Contract No. F33615-76-C-1283, to photodiodes and avalanche photodiodes. It was anticipated that this analytical method will advance the state-of-the-art because of the following: (1) the analysis considers the total photodetector multilayer structure rather than just the depleted region; (2) a model of the complete band structure is analyzed; (3) application of the integral form of the continuity equation is used; (4) structures that reduce dark current and/or increase the ratio of photocurrent to dark current are obtained; and (5) structures thatmore » increase spectral response in the depleted region and reduce response in other regions of the diode are obtained. The integral form of the continuity equation developed for solar cells is the steady-state or time-independent form. The contract specified that the time-independent equation would only be employed to determine applicability to photodetectors. The GaAsSb photodiode under development at Rockwell International, Thousand Oaks, California was used to determine the applicability to photodetectors. The diode structure is composed of four layers grown on a substrate. The analysis presents calculations of spectral response. This parameter is used in this study to optimize the structure.« less

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.

Structure investigation of three hydrazones Schiff's bases by spectroscopic, thermal and molecular orbital calculations and their biological activities

NASA Astrophysics Data System (ADS)

Belal, Arafa A. M.; Zayed, M. A.; El-Desawy, M.; Rakha, Sh. M. A. H.

2015-03-01

Three Schiff's bases AI (2(1-hydrazonoethyl)phenol), AII (2, 4-dibromo 6-(hydrazonomethyl)phenol) and AIII (2(hydrazonomethyl)phenol) were prepared as new hydrazone compounds via condensation reactions with molar ratio (1:1) of reactants. Firstly by reaction of 2-hydroxy acetophenone solution and hydrazine hydrate; it gives AI. Secondly condensation between 3,5-dibromo-salicylaldehyde and hydrazine hydrate gives AII. Thirdly condensation between salicylaldehyde and hydrazine hydrate gives AIII. The structures of AI-AIII were characterized by elemental analysis (EA), mass (MS), FT-IR and 1H NMR spectra, and thermal analyses (TG, DTG, and DTA). The activation thermodynamic parameters, such as, ΔE∗, ΔH∗, ΔS∗ and ΔG∗ were calculated from the TG curves using Coats-Redfern method. It is important to investigate their molecular structures to know the active groups and weak bond responsible for their biological activities. Consequently in the present work, the obtained thermal (TA) and mass (MS) practical results are confirmed by semi-empirical MO-calculations (MOCS) using PM3 procedure. Their biological activities have been tested in vitro against Escherichia coli, Proteus vulgaris, Bacillissubtilies and Staphylococcus aurous bacteria in order to assess their anti-microbial potential.

Dynamic response analysis of structure under time-variant interval process model

NASA Astrophysics Data System (ADS)

Xia, Baizhan; Qin, Yuan; Yu, Dejie; Jiang, Chao

2016-10-01

Due to the aggressiveness of the environmental factor, the variation of the dynamic load, the degeneration of the material property and the wear of the machine surface, parameters related with the structure are distinctly time-variant. Typical model for time-variant uncertainties is the random process model which is constructed on the basis of a large number of samples. In this work, we propose a time-variant interval process model which can be effectively used to deal with time-variant uncertainties with limit information. And then two methods are presented for the dynamic response analysis of the structure under the time-variant interval process model. The first one is the direct Monte Carlo method (DMCM) whose computational burden is relative high. The second one is the Monte Carlo method based on the Chebyshev polynomial expansion (MCM-CPE) whose computational efficiency is high. In MCM-CPE, the dynamic response of the structure is approximated by the Chebyshev polynomials which can be efficiently calculated, and then the variational range of the dynamic response is estimated according to the samples yielded by the Monte Carlo method. To solve the dependency phenomenon of the interval operation, the affine arithmetic is integrated into the Chebyshev polynomial expansion. The computational effectiveness and efficiency of MCM-CPE is verified by two numerical examples, including a spring-mass-damper system and a shell structure.

Dynamic analysis of a 5-MW tripod offshore wind turbine by considering fluid-structure interaction

NASA Astrophysics Data System (ADS)

Zhang, Li-wei; Li, Xin

2017-10-01

Fixed offshore wind turbines usually have large underwater supporting structures. The fluid influences the dynamic characteristics of the structure system. The dynamic model of a 5-MW tripod offshore wind turbine considering the pile-soil system and fluid structure interaction (FSI) is established, and the structural modes in air and in water are obtained by use of ANSYS. By comparing low-order natural frequencies and mode shapes, the influence of sea water on the free vibration characteristics of offshore wind turbine is analyzed. On basis of the above work, seismic responses under excitation by El-Centro waves are calculated by the time-history analysis method. The results reveal that the dynamic responses such as the lateral displacement of the foundation and the section bending moment of the tubular piles increase substantially under the influence of the added-mass and hydrodynamic pressure of sea water. The method and conclusions presented in this paper can provide a theoretical reference for structure design and analysis of offshore wind turbines fixed in deep seawater.

Rotational excitations of N2O in small helium clusters and the role of Bose permutation symmetry

NASA Astrophysics Data System (ADS)

Paesani, F.; Whaley, K. B.

2004-09-01

We present a detailed study of the energetics, structures, and Bose properties of small clusters of 4He containing a single nitrous oxide (N2O) molecule, from N=1 4He up to sizes corresponding to completion of the first solvation shell around N2O (N=16 4He). Ground state properties are calculated using the importance-sampled rigid-body diffusion Monte Carlo method, rotational excited state calculations are made with the projection operator imaginary time spectral evolution method, and Bose permutation exchange and associated superfluid properties are calculated with the finite temperature path integral method. For N⩽5 the helium atoms are seen to form an equatorial ring around the molecular axis, at N=6 helium density starts to occupy the second (local) minimum of the N2O-He interaction at the oxygen side of the molecule, and N=9 is the critical size at which there is onset of helium solvation all along the molecular axis. For N⩾8 six 4He atoms are distributed in a symmetric, quasirigid ring around N2O. Path integral calculations show essentially complete superfluid response to rotation about the molecular axis for N⩾5, and a rise of the perpendicular superfluid response from zero to appreciable values for N⩾8. Rotational excited states are computed for three values of the total angular momentum, J=1-3, and the energy levels fitted to obtain effective spectroscopic constants that show excellent agreement with the experimentally observed N dependence of the effective rotational constant Beff. The non-monotonic behavior of the rotational constant is seen to be due to the onset of long 4He permutation exchanges and associated perpendicular superfluid response of the clusters for N⩾8. We provide a detailed analysis of the role of the helium solvation structure and superfluid properties in determining the effective rotational constants.

Determination Method of Bridge Rotation Angle Response Using MEMS IMU

PubMed Central

Sekiya, Hidehiko; Kinomoto, Takeshi; Miki, Chitoshi

2016-01-01

To implement steel bridge maintenance, especially that related to fatigue damage, it is important to monitor bridge deformations under traffic conditions. Bridges deform and rotate differently under traffic load conditions because their structures differ in terms of length and flexibility. Such monitoring enables the identification of the cause of stress concentrations that cause fatigue damage and the proposal of appropriate countermeasures. However, although bridge deformation monitoring requires observations of bridge angle response as well as the bridge displacement response, measuring the rotation angle response of a bridge subject to traffic loads is difficult. Theoretically, the rotation angle response can be calculated by integrating the angular velocity, but for field measurements of actual in-service bridges, estimating the necessary boundary conditions would be difficult due to traffic-induced vibration. To solve the problem, this paper proposes a method for determining the rotation angle response of an in-service bridge from its angular velocity, as measured by a inertial measurement unit (IMU). To verify our proposed method, field measurements were conducted using nine micro-electrical mechanical systems (MEMS) IMUs and two contact displacement gauges. The results showed that our proposed method provided high accuracy when compared to the reference responses calculated by the contact displacement gauges. PMID:27834871

Real-Time Continuous Response Spectra Exceedance Calculation Displayed in a Web-Browser Enables Rapid and Robust Damage Evaluation by First Responders

NASA Astrophysics Data System (ADS)

Franke, M.; Skolnik, D. A.; Harvey, D.; Lindquist, K.

2014-12-01

A novel and robust approach is presented that provides near real-time earthquake alarms for critical structures at distributed locations and large facilities using real-time estimation of response spectra obtained from near free-field motions. Influential studies dating back to the 1980s identified spectral response acceleration as a key ground motion characteristic that correlates well with observed damage in structures. Thus, monitoring and reporting on exceedance of spectra-based thresholds are useful tools for assessing the potential for damage to facilities or multi-structure campuses based on input ground motions only. With as little as one strong-motion station per site, this scalable approach can provide rapid alarms on the damage status of remote towns, critical infrastructure (e.g., hospitals, schools) and points of interests (e.g., bridges) for a very large number of locations enabling better rapid decision making during critical and difficult immediate post-earthquake response actions. Details on the novel approach are presented along with an example implementation for a large energy company. Real-time calculation of PSA exceedance and alarm dissemination are enabled with Bighorn, an extension module based on the Antelope software package that combines real-time spectral monitoring and alarm capabilities with a robust built-in web display server. Antelope is an environmental data collection software package from Boulder Real Time Technologies (BRTT) typically used for very large seismic networks and real-time seismic data analyses. The primary processing engine produces continuous time-dependent response spectra for incoming acceleration streams. It utilizes expanded floating-point data representations within object ring-buffer packets and waveform files in a relational database. This leads to a very fast method for computing response spectra for a large number of channels. A Python script evaluates these response spectra for exceedance of one or more specified spectral limits, reporting any such exceedances via alarm packets that are put in the object ring-buffer for use by any alarm processes that need them. The web-display subsystem allows alert dissemination, interactive exploration, and alarm cancellation via the WWW.

Application of Raman spectroscopy, surface-enhanced Raman scattering (SERS), and density functional theory for the identification of phenethylamines.

PubMed

Taplin, Francis; O'Donnell, Deanna; Kubic, Thomas; Leona, Marco; Lombardi, John

2013-10-01

We evaluated the normal Raman (NR) and the surface-enhanced Raman scattering (SERS) of three sympathomimetic amines: phenethylamine, ephedrine, and 3,4-methylenedioxymethamphetamine (MDMA). In addition, quantum mechanical calculations-geometry optimization and calculations of the harmonic vibrational frequencies-were performed using the density functional theory (DFT) approach. Vibrational assignments were made by comparing the experimental and calculated spectra. The study found that both NR and SERS provided excellent spectra for the drugs tested. Certain conditions, such as response to various laser wavelengths and background fluorescence of the analyte, could be easily managed using SERS techniques. The DFT-calculated spectra could be correlated with the experimental spectra without the aid of a scaling factor. We also present a set of discriminant bands, useful for distinguishing the three compounds, despite their structural similarities.

LEO high voltage solar array arcing response model, continuation 5

NASA Technical Reports Server (NTRS)

Metz, Roger N.

1989-01-01

The modeling of the Debye Approximation electron sheaths in the edge and strip geometries was completed. Electrostatic potentials in these sheaths were compared to NASCAP/LEO solutions for similar geometries. Velocity fields, charge densities and particle fluxes to the biased surfaces were calculated for all cases. The major conclusion to be drawn from the comparisons of our Debye Approximation calculations with NASCAP-LEO output is that, where comparable biased structures can be defined and sufficient resolution obtained, these results are in general agreement. Numerical models for the Child-Langmuir, high-voltage electron sheaths in the edge and strip geometries were constructed. Electrostatic potentials were calculated for several cases in each of both geometries. Velocity fields and particle fluxes were calculated. The self-consistent solution process was carried through one cycle and output electrostatic potentials compared to NASCAP-type input potentials.

First-principles calculation of the bulk photovoltaic effect in bismuth ferrite.

PubMed

Young, Steve M; Zheng, Fan; Rappe, Andrew M

2012-12-07

We compute the bulk photovoltaic effect (BPVE) in BiFeO(3) using first-principles shift current theory, finding good agreement with experimental results. Furthermore, we reconcile apparently contradictory observations: by examining the contributions of all photovoltaic response tensor components and accounting for the geometry and ferroelectric domain structure of the experimental system, we explain the apparent lack of BPVE response in striped polydomain samples that is at odds with the significant response observed in monodomain samples. We reveal that the domain-wall-driven response in striped polydomain samples is partially mitigated by the BPVE, suggesting that enhanced efficiency could be obtained in materials with cooperative rather than antagonistic interaction between the two mechanisms.

Exploratory analysis of real personal emergency response call conversations: considerations for personal emergency response spoken dialogue systems.

PubMed

Young, Victoria; Rochon, Elizabeth; Mihailidis, Alex

2016-11-14

The purpose of this study was to derive data from real, recorded, personal emergency response call conversations to help improve the artificial intelligence and decision making capability of a spoken dialogue system in a smart personal emergency response system. The main study objectives were to: develop a model of personal emergency response; determine categories for the model's features; identify and calculate measures from call conversations (verbal ability, conversational structure, timing); and examine conversational patterns and relationships between measures and model features applicable for improving the system's ability to automatically identify call model categories and predict a target response. This study was exploratory and used mixed methods. Personal emergency response calls were pre-classified according to call model categories identified qualitatively from response call transcripts. The relationships between six verbal ability measures, three conversational structure measures, two timing measures and three independent factors: caller type, risk level, and speaker type, were examined statistically. Emergency medical response services were the preferred response for the majority of medium and high risk calls for both caller types. Older adult callers mainly requested non-emergency medical service responders during medium risk situations. By measuring the number of spoken words-per-minute and turn-length-in-words for the first spoken utterance of a call, older adult and care provider callers could be identified with moderate accuracy. Average call taker response time was calculated using the number-of-speaker-turns and time-in-seconds measures. Care providers and older adults used different conversational strategies when responding to call takers. The words 'ambulance' and 'paramedic' may hold different latent connotations for different callers. The data derived from the real personal emergency response recordings may help a spoken dialogue system classify incoming calls by caller type with moderate probability shortly after the initial caller utterance. Knowing the caller type, the target response for the call may be predicted with some degree of probability and the output dialogue could be tailored to this caller type. The average call taker response time measured from real calls may be used to limit the conversation length in a spoken dialogue system before defaulting to a live call taker.

Wind effects on long-span bridges: Probabilistic wind data format for buffeting and VIV load assessments

NASA Astrophysics Data System (ADS)

Hoffmann, K.; Srouji, R. G.; Hansen, S. O.

2017-12-01

The technology development within the structural design of long-span bridges in Norwegian fjords has created a need for reformulating the calculation format and the physical quantities used to describe the properties of wind and the associated wind-induced effects on bridge decks. Parts of a new probabilistic format describing the incoming, undisturbed wind is presented. It is expected that a fixed probabilistic format will facilitate a more physically consistent and precise description of the wind conditions, which in turn increase the accuracy and considerably reduce uncertainties in wind load assessments. Because the format is probabilistic, a quantification of the level of safety and uncertainty in predicted wind loads is readily accessible. A simple buffeting response calculation demonstrates the use of probabilistic wind data in the assessment of wind loads and responses. Furthermore, vortex-induced fatigue damage is discussed in relation to probabilistic wind turbulence data and response measurements from wind tunnel tests.

Roto-flexoelectric coupling impact on the phase diagrams and pyroelectricity of thin SrTiO 3 films

DOE PAGES

Morozovska, Anna N.; Eliseev, Eugene A.; Bravina, Svetlana L.; ...

2012-09-20

The influence of the flexoelectric and rotostriction coupling on the phase diagrams of ferroelastic-quantum paraelectric SrTiO 3 films was studied using Landau-Ginzburg-Devonshire (LGD) theory. We calculated the phase diagrams in coordinates temperature - film thickness for different epitaxial misfit strains. Tensile misfit strains stimulate appearance of the spontaneous out-of-plane structural order parameter (displacement vector of an appropriate oxygen atom from its cubic position) in the structural phase. For compressive misfit strains are stimulated because of the spontaneous in-plane structural order parameter. Furthermore, gradients of the structural order parameter components, which inevitably exist in the vicinity of film surfaces due tomore » the termination and symmetry breaking, induce improper polarization and pyroelectric response via the flexoelectric and rotostriction coupling mechanism. Flexoelectric and rotostriction coupling results in the roto-flexoelectric field that is antisymmetric inside the film, small in the central part of the film, where the gradients of the structural parameter are small, and maximal near the surfaces, where the gradients of the structural parameter are highest. The field induces improper polarization and pyroelectric response. Penetration depths of the improper phases (both polar and structural) can reach several nm from the film surfaces. An improper pyroelectric response of thin films is high enough to be registered with planar-type electrode configurations by conventional pyroelectric methods.« less

Random lattice structures. Modelling, manufacture and FEA of their mechanical response

NASA Astrophysics Data System (ADS)

Maliaris, G.; Sarafis, I. T.; Lazaridis, T.; Varoutoglou, A.; Tsakataras, G.

2016-11-01

The implementation of lightweight structures in various applications, especially in Aerospace/ Automotive industries and Orthopaedics, has become a necessity due to their exceptional mechanical properties with respect to reduced weight. In this work we present a Voronoi tessellation based algorithm, which has been developed for modelling stochastic lattice structures. With the proposed algorithm, is possible to generate CAD geometry with controllable structural parameters, such as porosity, cell number and strut thickness. The digital structures were transformed into physical objects through the combination of 3D printing technics and investment casting. This process was applied to check the mechanical behaviour of generated digital models. Until now, the only way to materialize such structures into physical objects, was feasible through 3D printing methods such as Selective Laser Sintering/ Melting (SLS/ SLM). Investment casting possesses numerous advantages against SLS or SLA, with the major one being the material variety. On the other hand, several trials are required in order to calibrate the process parameters to have successful castings, which is the major drawback of investment casting. The manufactured specimens were subjected to compression tests, where their mechanical response was registered in the form of compressive load - displacement curves. Also, a finite element model was developed, using the specimens’ CAD data and compression test parameters. The FE assisted calculation of specimen plastic deformation is identical with the one of the physical object, which validates the conclusions drawn from the simulation results. As it was observed, strut contact is initiated when specimen deformation is approximately 5mm. Although FE calculated compressive force follows the same trend for the first 3mm of compression, then diverges because of the elasto-plastic FE model type definition and the occurred remeshing steps.

Radiation damage to DNA in DNA-protein complexes.

PubMed

Spotheim-Maurizot, M; Davídková, M

2011-06-03

The most aggressive product of water radiolysis, the hydroxyl (OH) radical, is responsible for the indirect effect of ionizing radiations on DNA in solution and aerobic conditions. According to radiolytic footprinting experiments, the resulting strand breaks and base modifications are inhomogeneously distributed along the DNA molecule irradiated free or bound to ligands (polyamines, thiols, proteins). A Monte-Carlo based model of simulation of the reaction of OH radicals with the macromolecules, called RADACK, allows calculating the relative probability of damage of each nucleotide of DNA irradiated alone or in complexes with proteins. RADACK calculations require the knowledge of the three dimensional structure of DNA and its complexes (determined by X-ray crystallography, NMR spectroscopy or molecular modeling). The confrontation of the calculated values with the results of the radiolytic footprinting experiments together with molecular modeling calculations show that: (1) the extent and location of the lesions are strongly dependent on the structure of DNA, which in turns is modulated by the base sequence and by the binding of proteins and (2) the regions in contact with the protein can be protected against the attack by the hydroxyl radicals via masking of the binding site and by scavenging of the radicals. 2011 Elsevier B.V. All rights reserved.

The first-principle study of the electronic, optical and thermoelectric properties of XTiO3 (X = Ca, Sr and Ba) compounds

NASA Astrophysics Data System (ADS)

Mubarak, A. A.

2016-07-01

The FP-LAPW method is utilized to investigate the elastic, optoelectronic and thermoelectric properties of XTiO3 (X = Ca, Sr and Ba) within the GGA. The calculated lattice constants and bulk modulus are found in agreement with previous studies. The present oxide-perovskite compounds are characterized as elastically stable and anisotropic. CaTiO3 and SrTiO3 are categorized as ductile compounds, whereas the BaTiO3 compound is in the critical region between ductile and brittle. The DOS and the band structure calculations reveal indirect (M-Γ) energy bandgap for the present compounds. The hydrostatic pressure increases the energy bandgap and the width of the valence band. The character of the band structure does not change due to this pressure. The optical parameters are calculated in different radiation regions. Beneficial optics applications are predicted as revealed from the optical spectra. The transport properties are applied as a function of the variable temperatures or carrier concentration. It is found that the compounds under study are classified as a p-type semiconductor. The majority charge carriers responsible for conduction in these calculated compounds are holes rather than electrons.

Micelle Morphology and Mechanical Response of Triblock Gels

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

Seitz, Michelle E.; Burghardt, Wesley R.; Shull, Kenneth R.

2010-01-12

The effect of polymer concentration on mechanical response and micelle morphology of ABA and AB copolymers in B-selective solvents has been systematically studied. Micelle morphology was determined using a combination of small-angle X-ray scattering, shear, and birefringence while mechanical response at low and high strains was determined using indentation techniques. Self-consistent field theory calculations were used to determine micelle volume fraction profiles and to construct an equilibrium phase map. The transition from spherical to cylindrical micelles increases the triblock gel modulus and energy dissipation. Combining knowledge of gel relaxation time, which determines the rate at which the gel can equilibratemore » its micelle structure, with the equilibrium phase map allows estimation of the experimental temperatures and time scales over which kinetic trapping will arrest micelle structure evolution. Kinetic trapping enables cylindrical morphologies to be obtained at significantly lower polymer fractions than is possible in equilibrated systems.« less

A 2D Daubechies finite wavelet domain method for transient wave response analysis in shear deformable laminated composite plates

NASA Astrophysics Data System (ADS)

Nastos, C. V.; Theodosiou, T. C.; Rekatsinas, C. S.; Saravanos, D. A.

2018-03-01

An efficient numerical method is developed for the simulation of dynamic response and the prediction of the wave propagation in composite plate structures. The method is termed finite wavelet domain method and takes advantage of the outstanding properties of compactly supported 2D Daubechies wavelet scaling functions for the spatial interpolation of displacements in a finite domain of a plate structure. The development of the 2D wavelet element, based on the first order shear deformation laminated plate theory is described and equivalent stiffness, mass matrices and force vectors are calculated and synthesized in the wavelet domain. The transient response is predicted using the explicit central difference time integration scheme. Numerical results for the simulation of wave propagation in isotropic, quasi-isotropic and cross-ply laminated plates are presented and demonstrate the high spatial convergence and problem size reduction obtained by the present method.

Microscopic modeling of nitride intersubband absorbance

NASA Astrophysics Data System (ADS)

Montano, Ines; Allerman, A. A.; Wierer, J. J.; Moseley, M.; Skogen, E. J.; Tauke-Pedretti, A.; Vawter, G. A.

III-nitride intersubband structures have recently attracted much interest because of their potential for a wide variety of applications ranging from electro-optical modulators to terahertz quantum cascade lasers. To overcome present simulation limitations we have developed a microscopic absorbance simulator for nitride intersubband devices. Our simulator calculates the band structure of nitride intersubband systems using a fully coupled 8x8 k.p Hamiltonian and determines the material response of a single period in a density-matrix-formalism by solving the Heisenberg equation including many-body and dephasing contributions. After calculating the polarization due to intersubband transitions in a single period, the resulting absorbance of a superlattice structure including radiative coupling between the different periods is determined using a non-local Green's-function formalism. As a result our simulator allows us to predict intersubband absorbance of superlattice structures with microscopically determined lineshapes and linewidths accounting for both many-body and correlation contributions. This work is funded by Sandia National Laboratories Laboratory Directed Research and Development program. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin.

Magnitude and nature of carbohydrate-aromatic interactions in fucose-phenol and fucose-indole complexes: CCSD(T) level interaction energy calculations.

PubMed

Tsuzuki, Seiji; Uchimaru, Tadafumi; Mikami, Masuhiro

2011-10-20

The CH/π contact structures of the fucose-phenol and fucose-indole complexes and the stabilization energies by formation of the complexes (E(form)) were studied by ab initio molecular orbital calculations. The three types of interactions (CH/π and OH/π interactions and OH/O hydrogen bonds) were compared and evaluated in a single molecular system and at the same level of theory. The E(form) calculated for the most stable CH/π contact structure of the fucose-phenol complex at the CCSD(T) level (-4.9 kcal/mol) is close to that for the most stable CH/π contact structure of the fucose-benzene complex (-4.5 kcal/mol). On the other hand the most stable CH/π contact structure of the fucose-indole complex has substantially larger E(form) (-6.5 kcal/mol). The dispersion interaction is the major source of the attraction in the CH/π contact structures of the fucose-phenol and fucose-indole complexes as in the case of the fucose-benzene complex. The electrostatic interactions in the CH/π contact structures are small (less than 1.5 kcal/mol). The nature of the interactions between the nonpolar surface of the carbohydrate and aromatic rings is completely different from that of the conventional hydrogen bonds where the electrostatic interaction is the major source of the attraction. The distributed multipole analysis and DFT-SATP analysis show that the dispersion interactions in the CH/π contact structure of fucose-indole complex are substantially larger than those in the CH/π contact structures of fucose-benzene and fucose-phenol complexes. The large dispersion interactions are responsible for the large E(form) for the fucose-indole complex.

Molecular mechanics of mineralized collagen fibrils in bone

PubMed Central

Nair, Arun K.; Gautieri, Alfonso; Chang, Shu-Wei; Buehler, Markus J.

2013-01-01

Bone is a natural composite of collagen protein and the mineral hydroxyapatite. The structure of bone is known to be important to its load-bearing characteristics, but relatively little is known about this structure or the mechanism that govern deformation at the molecular scale. Here we perform full-atomistic calculations of the three-dimensional molecular structure of a mineralized collagen protein matrix to try to better understand its mechanical characteristics under tensile loading at various mineral densities. We find that as the mineral density increases, the tensile modulus of the network increases monotonically and well beyond that of pure collagen fibrils. Our results suggest that the mineral crystals within this network bears up to four times the stress of the collagen fibrils, whereas the collagen is predominantly responsible for the material’s deformation response. These findings reveal the mechanism by which bone is able to achieve superior energy dissipation and fracture resistance characteristics beyond its individual constituents. PMID:23591891

Microscopic origin of resistance drift in the amorphous state of the phase-change compound GeTe

NASA Astrophysics Data System (ADS)

Gabardi, S.; Caravati, S.; Sosso, G. C.; Behler, J.; Bernasconi, M.

2015-08-01

Aging is a common feature of the glassy state. In the case of phase-change chalcogenide alloys the aging of the amorphous state is responsible for an increase of the electrical resistance with time. This phenomenon called drift is detrimental in the application of these materials in phase-change nonvolatile memories, which are emerging as promising candidates for storage class memories. By means of combined molecular dynamics and electronic structure calculations based on density functional theory, we have unraveled the atomistic origin of the resistance drift in the prototypical phase-change compound GeTe. The drift results from a widening of the band gap and a reduction of Urbach tails due to structural relaxations leading to the removal of chains of Ge-Ge homopolar bonds. The same structural features are actually responsible for the high mobility above the glass transition which boosts the crystallization speed exploited in the device.

Medication calculation skills of graduating nursing students in Finland.

PubMed

Grandell-Niemi, H; Hupli, M; Leino-Kilpi, H

2001-01-01

The aim of this study was to describe the basic mathematical proficiency and the medication calculation skills of graduating nursing students in Finland. A further concern was with how students experienced the teaching of medication calculation. We wanted to find out whether these experiences were associated with various background factors and the students' medication calculation skills. In spring 1997 the population of graduating nursing students in Finland numbered around 1280; the figure for the whole year was 2640. A convenience sample of 204 students completed a questionnaire specially developed for this study. The instrument included structured questions, statements and a medication calculation test. The response rate was 88%. Data analysis was based on descriptive statistics. The students found it hard to learn mathematics and medication calculation skills. Those who evaluated their mathematical and medication calculation skills as sufficient successfully solved the problems included in the questionnaire. It was felt that the introductory course on medication calculation was uninteresting and poorly organised. Overall the students' mathematical skills were inadequate. One-fifth of the students failed to pass the medication calculation test. A positive correlation was shown between the student's grade in mathematics (Sixth Form College) and her skills in medication calculation.

Atmospheric water vapour over oceans from SSM/I measurements

NASA Technical Reports Server (NTRS)

Schluessel, Peter; Emery, William J.

1990-01-01

A statistical retrieval technique is developed to derive the atmospheric water vapor column content from the Special Sensor Microwave/Imager (SSM/I) measurements. The radiometer signals are simulated by means of radiative-transfer calculations for a large set of atmospheric/oceanic situations. These simulated responses are subsequently summarized by multivariate analyses, giving water-vapor coefficients and error estimates. Radiative-transfer calculations show that the SSM/I microwave imager can detect atmospheric water vapor structures with an accuracy from 0.145 to 0.17 g/sq cm. The accuracy of the method is confirmed by globally distributed match-ups with radiosonde measurements.

Serenity: A subsystem quantum chemistry program.

PubMed

Unsleber, Jan P; Dresselhaus, Thomas; Klahr, Kevin; Schnieders, David; Böckers, Michael; Barton, Dennis; Neugebauer, Johannes

2018-05-15

We present the new quantum chemistry program Serenity. It implements a wide variety of functionalities with a focus on subsystem methodology. The modular code structure in combination with publicly available external tools and particular design concepts ensures extensibility and robustness with a focus on the needs of a subsystem program. Several important features of the program are exemplified with sample calculations with subsystem density-functional theory, potential reconstruction techniques, a projection-based embedding approach and combinations thereof with geometry optimization, semi-numerical frequency calculations and linear-response time-dependent density-functional theory. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Calculations of financial incentives for providers in a pay-for-performance program: Manual review versus data from structured fields in electronic health records

PubMed Central

Urech, Tracy H.; Woodard, LeChauncy D.; Virani, Salim S.; Dudley, R. Adams; Lutschg, Meghan Z.; Petersen, Laura A.

2015-01-01

Background Hospital report cards and financial incentives linked to performance require clinical data that are reliable, appropriate, timely, and cost-effective to process. Pay-for-performance plans are transitioning to automated electronic health record (EHR) data as an efficient method to generate data needed for these programs. Objective To determine how well data from automated processing of structured EHR fields (AP-EHR) reflect data from manual chart review and the impact of these data on performance rewards. Research Design Cross-sectional analysis of performance measures used in a cluster randomized trial assessing the impact of financial incentives on guideline-recommended care for hypertension. Subjects A total of 2,840 patients with hypertension assigned to participating physicians at 12 Veterans Affairs hospital-based outpatient clinics. Fifty-two physicians and 33 primary care personnel received incentive payments. Measures Overall, positive and negative agreement indices and Cohen's kappa were calculated for assessments of guideline-recommended antihypertensive medication use, blood pressure (BP) control, and appropriate response to uncontrolled BP. Pearson's correlation coefficient was used to assess how similar participants’ calculated earnings were between the data sources. Results By manual chart review data, 72.3% of patients were considered to have received guideline-recommended antihypertensive medications compared to 65.0% by AP-EHR review (k=0.51). Manual review indicated 69.5% of patients had controlled BP compared to 66.8% by AP-EHR review (k=0.87). Compared to 52.2% of patients per the manual review, 39.8% received an appropriate response by AP-EHR review (k=0.28). Participants’ incentive payments calculated using the two methods were highly correlated (r≥0.98). Using the AP-EHR data to calculate earnings, participants’ payment changes ranged from a decrease of $91.00 (−30.3%) to an increase of $18.20 (+7.4%) for medication use (IQR, −14.4% to 0%) and a decrease of $100.10 (−31.4%) to an increase of $36.40 (+15.4%) for BP control or appropriate response to uncontrolled BP (IQR, −11.9% to −6.1%). Conclusions Pay-for-performance plans that use only EHR data should carefully consider the measures and the structure of the EHR before data collection and financial incentive disbursement. For this study, we feel that a 10% difference in the total amount of incentive earnings disbursed based on AP-EHR data compared to manual review is acceptable given the time and resources required to abstract data from medical records. PMID:26340661

Flow interaction with a flexible viscoelastic sheet

NASA Astrophysics Data System (ADS)

Shoele, Kourosh

2017-11-01

Many new engineered materials and almost all soft biological tissues are made up of heterogeneous multi-scale components with complex viscoelastic behavior. This implies that their macro constitutive relations cannot be modeled sufficiently with a typical integer-order viscoelastic relation and a more general mode is required. Here, we study the flow-induced vibration of a viscoelastic sheet where a generalized fractional constitutive model is employed to represent the relation between the bending stress and the temporal response of the structure. A new method is proposed for the calculation of the convolution integral inside the fractal model and its computational benefits will be discussed. Using a coupled fluid-structure interaction (FSI) methodology based on the immersed boundary technique, dynamic fluttering modes of the structure as a result of the fluid force will be presented and the role of fractal viscoelasticity on the dynamic of the structure will be shown. Finally, it will be argued how the stress relaxation modifies the flow-induced oscillatory responses of this benchmark problem.

Impact Mechanics

NASA Astrophysics Data System (ADS)

Stronge, W. J.

2004-03-01

Impact mechanics is concerned with the reaction forces that develop during a collision and the dynamic response of structures to these reaction forces. The subject has a wide range of engineering applications, from designing sports equipment to improving the crashworthiness of automobiles. This book develops several different methodologies for analysing collisions between structures. These range from rigid body theory for structures that are stiff and compact, to vibration and wave analyses for flexible structures. The emphasis is on low-speed impact where damage is local to the small region of contact between the colliding bodies. The analytical methods presented give results that are more robust or less sensitive to initial conditions than have been achieved hitherto. As a text, Impact Mechanics builds upon foundation courses in dynamics and strength of materials. It includes numerous industrially relevant examples and end-of-chapter homework problems drawn from industry and sports. Practising engineers will also find the methods presented in this book useful in calculating the response of a mechanical system to impact.

The modelling of the flow-induced vibrations of periodic flat and axial-symmetric structures with a wave-based method

NASA Astrophysics Data System (ADS)

Errico, F.; Ichchou, M.; De Rosa, S.; Bareille, O.; Franco, F.

2018-06-01

The stochastic response of periodic flat and axial-symmetric structures, subjected to random and spatially-correlated loads, is here analysed through an approach based on the combination of a wave finite element and a transfer matrix method. Although giving a lower computational cost, the present approach keeps the same accuracy of classic finite element methods. When dealing with homogeneous structures, the accuracy is also extended to higher frequencies, without increasing the time of calculation. Depending on the complexity of the structure and the frequency range, the computational cost can be reduced more than two orders of magnitude. The presented methodology is validated both for simple and complex structural shapes, under deterministic and random loads.

Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: A molecular dynamics study

DOE PAGES

Zhang, Feng; Sun, Yang; Ye, Zhuo; ...

2015-05-06

In this study, we have performed molecular dynamics simulations on a typical Al-based alloy Al 90Sm 10. The short-range and medium-range correlations of the system are reliably produced by ab initio calculations, whereas the long-range correlations are obtained with the assistance of a semi-empirical potential well-fitted to ab initio data. Our calculations show that a prepeak in the structure factor of this system emerges well above the melting temperature, and the intensity of the prepeak increases with increasing undercooling of the liquid. These results are in agreement with x-ray diffraction experiments. The interplay between the short-range order of the systemmore » originating from the large affinity between Al and Sm atoms, and the intrinsic repulsion between Sm atoms gives rise to a stronger correlation in the second peak than the first peak in the Sm–Sm partial pair correlation function (PPCF), which in turn produces the prepeak in the structure factor.« less

Structural γ-ε phase transition in Fe-Mn alloys from a CPA  +  DMFT approach.

PubMed

Belozerov, A S; Poteryaev, A I; Skornyakov, S L; Anisimov, V I

2015-11-25

We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study the structural transformations. The material-specific Hamiltonians in the Wannier function basis are obtained by density functional theory. The proposed computational scheme is applied to study the γ-ε structural transition in paramagnetic Fe-Mn alloys for Mn content from 10 to 20 at.%. The electronic correlations are found to play a crucial role in this transition. The calculated transition temperature decreases with increasing Mn content and is in good agreement with experiment. We demonstrate that in contrast to the α-γ transition in pure iron, the γ-ε transition in Fe-Mn alloys is driven by a combination of kinetic and Coulomb energies. The latter is found to be responsible for the decrease of the γ-ε transition temperature with Mn content.

Diffusion and viscosity of liquid tin: Green-Kubo relationship-based calculations from molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Mouas, Mohamed; Gasser, Jean-Georges; Hellal, Slimane; Grosdidier, Benoît; Makradi, Ahmed; Belouettar, Salim

2012-03-01

Molecular dynamics (MD) simulations of liquid tin between its melting point and 1600 °C have been performed in order to interpret and discuss the ionic structure. The interactions between ions are described by a new accurate pair potential built within the pseudopotential formalism and the linear response theory. The calculated structure factor that reflects the main information on the local atomic order in liquids is compared to diffraction measurements. Having some confidence in the ability of this pair potential to give a good representation of the atomic structure, we then focused our attention on the investigation of the atomic transport properties through the MD computations of the velocity autocorrelation function and stress autocorrelation function. Using the Green-Kubo formula (for the first time to our knowledge for liquid tin) we determine the macroscopic transport properties from the corresponding microscopic time autocorrelation functions. The selfdiffusion coefficient and the shear viscosity as functions of temperature are found to be in good agreement with the experimental data.

Simulations of resonant Raman response in bundles of semiconductor carbon nanotubes

NASA Astrophysics Data System (ADS)

Roslyak, Oleksiy; Piryatinski, Andrei; Doorn, Stephen; Haroz, Erik; Telg, Hagen; Duque, Juan; Crochet, Jared; Simpson, J. R.; Hight Walker, A. R.; LANL Collaboration; Fordham Collaboration; NIST Collaboration

This work is motivated by an experimental study of resonant Raman spectroscopy under E22 excitation, which shows a new, sharp feature associated with bundling in (6,5) semiconductor carbon nanotubes. In order to provide an insight into the experimental data, we model Raman excitation spectra using our modified discrete dipole approximation (DDA) method. The calculations account for the exciton states polarized along and across the nanotube axis that are characterized by a small energy splitting. Strong polarization of the nanotubes forming the bundle results in the exciton state mixing whose spectroscopic signatures such as peaks positions, line widths, and depolarization ratio are calculated and compared to the experiment. Furthermore, the effects of the energy and structural disorder, as well as structural defects within the bundle are also examined and compared with the experimental data.

Elastic, Optoelectronic and Thermoelectric Properties of the Lead-Free Halide Semiconductors Cs2AgBi X 6 ( X = Cl, Br): Ab Initio Investigation

NASA Astrophysics Data System (ADS)

Guechi, N.; Bouhemadou, A.; Bin-Omran, S.; Bourzami, A.; Louail, L.

2018-02-01

We report a detailed investigation of the elastic moduli, electronic band structure, density of states, chemical bonding, electron and hole effective masses, optical response functions and thermoelectric properties of the lead-free halide double perovskites Cs2AgBiCl6 and Cs2AgBiBr6 using the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA-PBEsol) and the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. Because of the presence of heavy elements in the studied compounds, we include the spin-orbit coupling (SOC) effect. Our calculated structural parameters agree very well with the available experimental and theoretical findings. Single-crystal and polycrystalline elastic constants are predicted using the total-energy versus strain approach. Three-dimensional representations of the crystallographic direction dependence on the shear modulus, Young's modulus and Poisson's ratio demonstrate a noticeable elastic anisotropy. The TB-mBJ potential with SOC yields an indirect band gap of 2.44 (1.93) eV for Cs2AgBiCl6 (Cs2AgBiBr6), in good agreement with the existing experimental data. The chemical bonding features are probed via density of states and valence electron density distribution calculations. Optical response functions were predicted from the calculated band structure. Both of the investigated compounds have a significant absorption coefficient (˜ 25 × 104 {cm}^{ - 1} ) in the visible range of sunlight. The thermoelectric properties of the title compounds were investigated using the FP-LAPW approach in combination with the semi-classical Boltzmann transport theory. The Cs2AgBiCl6 and Cs2AgBiBr6 compounds have a large thermopower S, which makes them potential candidates for thermoelectric applications.

Structure-activity relationships of diphenyl-ether as protoporphyrinogen oxidase inhibitors: insights from computational simulations

NASA Astrophysics Data System (ADS)

Hao, Ge-Fei; Tan, Ying; Yu, Ning-Xi; Yang, Guang-Fu

2011-03-01

Protoporphyrinogen oxidase (PPO, EC 1.3.3.4), which has been identified as a significant target for a great family of herbicides with diverse chemical structures, is the last common enzyme responsible for the seventh step in the biosynthetic pathway to heme and chlorophyll. Among the existing PPO inhibitors, diphenyl-ether is the first commercial family of PPO inhibitors and used as agriculture herbicides for decades. Most importantly, diphenyl-ether inhibitors have been found recently to possess the potential in Photodynamic therapy (PDT) to treat cancer. Herein, molecular dynamics simulations, approximate free energy calculations and hydrogen bond energy calculations were integrated together to uncover the structure-activity relationships of this type of PPO inhibitors. The calculated binding free energies are correlated very well with the values derived from the experimental k i data. According to the established computational models and the results of approximate free energy calculation, the substitution effects at different position were rationalized from the view of binding free energy. Some outlier ( e.g. LS) in traditional QSAR study can also be explained reasonably. In addition, the hydrogen bond energy calculation and interaction analysis results indicated that the carbonyl oxygen on position-9 and the NO2 group at position-8 are both vital for the electrostatic interaction with Arg98, which made a great contribution to the binding free energy. These insights from computational simulations are not only helpful for understanding the molecular mechanism of PPO-inhibitor interactions, but also beneficial to the future rational design of novel promising PPO inhibitors.

Reduced basis technique for evaluating the sensitivity coefficients of the nonlinear tire response

NASA Technical Reports Server (NTRS)

Noor, Ahmed K.; Tanner, John A.; Peters, Jeanne M.

1992-01-01

An efficient reduced-basis technique is proposed for calculating the sensitivity of nonlinear tire response to variations in the design variables. The tire is modeled using a 2-D, moderate rotation, laminated anisotropic shell theory, including the effects of variation in material and geometric parameters. The vector of structural response and its first-order and second-order sensitivity coefficients are each expressed as a linear combination of a small number of basis vectors. The effectiveness of the basis vectors used in approximating the sensitivity coefficients is demonstrated by a numerical example involving the Space Shuttle nose-gear tire, which is subjected to uniform inflation pressure.

Study of Structure and Deformation Pathways in Ti-7Al Using Atomistic Simulations, Experiments, and Characterization

NASA Astrophysics Data System (ADS)

Venkataraman, Ajey; Shade, Paul A.; Adebisi, R.; Sathish, S.; Pilchak, Adam L.; Viswanathan, G. Babu; Brandes, Matt C.; Mills, Michael J.; Sangid, Michael D.

2017-05-01

Ti-7Al is a good model material for mimicking the α phase response of near- α and α+ β phases of many widely used titanium-based engineering alloys, including Ti-6Al-4V. In this study, three model structures of Ti-7Al are investigated using atomistic simulations by varying the Ti and Al atom positions within the crystalline lattice. These atomic arrangements are based on transmission electron microscopy observations of short-range order. The elastic constants of the three model structures considered are calculated using molecular dynamics simulations. Resonant ultrasound spectroscopy experiments are conducted to obtain the elastic constants at room temperature and a good agreement is found between the simulation and experimental results, providing confidence that the model structures are reasonable. Additionally, energy barriers for crystalline slip are established for these structures by means of calculating the γ-surfaces for different slip systems. Finally, the positions of Al atoms in regards to solid solution strengthening are studied using density functional theory simulations, which demonstrate a higher energy barrier for slip when the Al solute atom is closer to (or at) the fault plane. These results provide quantitative insights into the deformation mechanisms of this alloy.

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

High-Pressure Structural Response of an Insensitive Energetic Crystal: Dihydroxylammonium 5,5'-Bistetrazole-1,1'-diolate (TKX-50)

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

Dreger, Zbigniew A.; Stash, Adam I.; Yu, Zhi-Gang

2017-03-06

The structural response of a novel, insensitive energetic crystal—dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)—was examined under high pressure. Using synchrotron single-crystal X-ray diffraction measurements, details of molecular, intermolecular, and crystal changes were determined to ~10 GPa to understand its structural stability. The experimental results showed that TKX-50 exhibits highly anisotropic compression and significantly lower volume compressibility than currently known energetic crystals. These results are found to be in general agreement with our previous predictions from the DFT calculations. Additionally, the experimental data revealed anomalous compression—an expansion of the unit cell along the a axis (negative linear compressibility, NLC) upon compression to ~3 GPa.more » The structural analyses demonstrated that this unusual effect, the first such observation in an energetic crystal, is a consequence of the highly anisotropic response of 3D motifs, comprised of two parallel anions [(C 2N 8O 2) 2–] linked with two cations [(NH 3OH) +] through four strong hydrogen bonds. The present results demonstrate that the structural stability of TKX-50 is controlled by the strong and highly anisotropic intermolecular interactions, and these may contribute to its shock insensitivity.« less

High-pressure structural response of an insensitive energetic crystal: Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)

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

Dreger, Zbigniew A.; Stash, Adam I.; Yu, Zhi -Gang

The structural response of a novel, insensitive energetic crystal—dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)—was examined under high pressure. Using synchrotron single-crystal X-ray diffraction measurements, details of molecular, intermolecular, and crystal changes were determined to ~10 GPa to understand its structural stability. The experimental results showed that TKX-50 exhibits highly anisotropic compression and significantly lower volume compressibility than currently known energetic crystals. These results are found to be in general agreement with our previous predictions from the DFT calculations. Additionally, the experimental data revealed anomalous compression—an expansion of the unit cell along the a axis (negative linear compressibility, NLC) upon compression to ~3 GPa.more » The structural analyses demonstrated that this unusual effect, the first such observation in an energetic crystal, is a consequence of the highly anisotropic response of 3D motifs, comprised of two parallel anions [(C 2N 8O 2) 2–] linked with two cations [(NH 3OH) +] through four strong hydrogen bonds. Finally, the present results demonstrate that the structural stability of TKX-50 is controlled by the strong and highly anisotropic intermolecular interactions, and these may contribute to its shock insensitivity.« less

High-pressure structural response of an insensitive energetic crystal: Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)

DOE PAGES

Dreger, Zbigniew A.; Stash, Adam I.; Yu, Zhi -Gang; ...

2017-02-28

The structural response of a novel, insensitive energetic crystal—dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50)—was examined under high pressure. Using synchrotron single-crystal X-ray diffraction measurements, details of molecular, intermolecular, and crystal changes were determined to ~10 GPa to understand its structural stability. The experimental results showed that TKX-50 exhibits highly anisotropic compression and significantly lower volume compressibility than currently known energetic crystals. These results are found to be in general agreement with our previous predictions from the DFT calculations. Additionally, the experimental data revealed anomalous compression—an expansion of the unit cell along the a axis (negative linear compressibility, NLC) upon compression to ~3 GPa.more » The structural analyses demonstrated that this unusual effect, the first such observation in an energetic crystal, is a consequence of the highly anisotropic response of 3D motifs, comprised of two parallel anions [(C 2N 8O 2) 2–] linked with two cations [(NH 3OH) +] through four strong hydrogen bonds. Finally, the present results demonstrate that the structural stability of TKX-50 is controlled by the strong and highly anisotropic intermolecular interactions, and these may contribute to its shock insensitivity.« less

SU-E-T-466: Implementation of An Extension Module for Dose Response Models in the TOPAS Monte Carlo Toolkit

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

Ramos-Mendez, J; Faddegon, B; Perl, J

2015-06-15

Purpose: To develop and verify an extension to TOPAS for calculation of dose response models (TCP/NTCP). TOPAS wraps and extends Geant4. Methods: The TOPAS DICOM interface was extended to include structure contours, for subsequent calculation of DVH’s and TCP/NTCP. The following dose response models were implemented: Lyman-Kutcher-Burman (LKB), critical element (CE), population based critical volume (CV), parallel-serials, a sigmoid-based model of Niemierko for NTCP and TCP, and a Poisson-based model for TCP. For verification, results for the parallel-serial and Poisson models, with 6 MV x-ray dose distributions calculated with TOPAS and Pinnacle v9.2, were compared to data from the benchmarkmore » configuration of the AAPM Task Group 166 (TG166). We provide a benchmark configuration suitable for proton therapy along with results for the implementation of the Niemierko, CV and CE models. Results: The maximum difference in DVH calculated with Pinnacle and TOPAS was 2%. Differences between TG166 data and Monte Carlo calculations of up to 4.2%±6.1% were found for the parallel-serial model and up to 1.0%±0.7% for the Poisson model (including the uncertainty due to lack of knowledge of the point spacing in TG166). For CE, CV and Niemierko models, the discrepancies between the Pinnacle and TOPAS results are 74.5%, 34.8% and 52.1% when using 29.7 cGy point spacing, the differences being highly sensitive to dose spacing. On the other hand, with our proposed benchmark configuration, the largest differences were 12.05%±0.38%, 3.74%±1.6%, 1.57%±4.9% and 1.97%±4.6% for the CE, CV, Niemierko and LKB models, respectively. Conclusion: Several dose response models were successfully implemented with the extension module. Reference data was calculated for future benchmarking. Dose response calculated for the different models varied much more widely for the TG166 benchmark than for the proposed benchmark, which had much lower sensitivity to the choice of DVH dose points. This work was supported by National Cancer Institute Grant R01CA140735.« less

Qualitative analysis of MTEM response using instantaneous attributes

NASA Astrophysics Data System (ADS)

Fayemi, Olalekan; Di, Qingyun

2017-11-01

This paper introduces new technique for qualitative analysis of multi-transient electromagnetic (MTEM) earth impulse response over complex geological structures. Instantaneous phase and frequency attributes were used in place of the conventional common offset section for improved qualitative interpretation of MTEM data by obtaining more detailed information from the earth impulse response. The instantaneous attributes were used to describe the lateral variation in subsurface resistivity and the visible geological structure with respect to given offsets. Instantaneous phase attribute was obtained by converting the impulse response into a complex form using the Hilbert transform. Conversely, the polynomial phase difference (PPD) estimator was favored over the center finite difference (CFD) approximation method in calculating the instantaneous frequency attribute because it is computationally efficient and has the ability to give a smooth variation of the instantaneous frequency over a common offset section. The observed results from the instantaneous attributes were in good agreement with both the subsurface model used and the apparent resistivity section obtained from the MTEM earth impulse response. Hence, this study confirms the capability of both instantaneous phase and frequency attributes as highly effective tools for MTEM qualitative analysis.

PSpice Model of Lightning Strike to a Steel Reinforced Structure

NASA Astrophysics Data System (ADS)

Koone, Neil; Condren, Brian

2003-12-01

Surges and arcs from lightning can pose hazards to personnel and sensitive equipment, and processes. Steel reinforcement in structures can act as a Faraday cage mitigating lightning effects. Knowing a structure's response to a lightning strike allows hazards associated with lightning to be analyzed. A model of lightning's response in a steel reinforced structure has been developed using PSpice (a commercial circuit simulation). Segments of rebar are modeled as inductors and resistors in series. A program has been written to take architectural information of a steel reinforced structure and "build" a circuit network that is analogous to the network of reinforcement in a facility. A severe current waveform (simulating a 99th percentile lightning strike), modeled as a current source, is introduced in the circuit network, and potential differences within the structure are determined using PSpice. A visual three-dimensional model of the facility displays the voltage distribution across the structure using color to indicate the potential difference relative to the floor. Clear air arcing distances can be calculated from the voltage distribution using a conservative value for the dielectric breakdown strength of air. Potential validation tests for the model will be presented.

Magnetic mesoporous Fe/carbon aerogel structures with enhanced arsenic removal efficiency.

PubMed

Lin, Yi-Feng; Chen, Jia-Ling

2014-04-15

Wastewater treatment has drawn significant research attention due to its associated environmental issues. Adsorption is a promising method for treating wastewater. The development of an adsorbent with a high surface area is important. Therefore, we successfully developed mesoporous Fe/carbon aerogel (CA) structures with high specific surface areas of 48 7m(2)/g via the carbonization of composite Fe3O4/phenol-formaldehyde resin structures, which were prepared using a hydrothermal process with the addition of phenol. The mesoporous Fe/CA structures were further used for the adsorption of arsenic ions with a maximum arsenic-ion uptake of calculated 216.9 mg/g, which is higher than that observed for other arsenic adsorbents. Ferromagnetic behavior was observed for the as-prepared mesoporous Fe/CA structures with an excellent response to applied external magnetic fields. As a result, the adsorbent Fe/CA structures can be easily separated from the solution using an external magnetic field. This study develops the mesoporous Fe/CA structures with high specific surface areas and an excellent response to an applied external magnetic field to provide a feasible approach for wastewater treatment including the removal of arsenic ions. Copyright © 2014 Elsevier Inc. All rights reserved.

Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies.

PubMed

Bardhan, Jaydeep P; Jungwirth, Pavel; Makowski, Lee

2012-09-28

Two mechanisms have been proposed to drive asymmetric solvent response to a solute charge: a static potential contribution similar to the liquid-vapor potential, and a steric contribution associated with a water molecule's structure and charge distribution. In this work, we use free-energy perturbation molecular-dynamics calculations in explicit water to show that these mechanisms act in complementary regimes; the large static potential (∼44 kJ/mol/e) dominates asymmetric response for deeply buried charges, and the steric contribution dominates for charges near the solute-solvent interface. Therefore, both mechanisms must be included in order to fully account for asymmetric solvation in general. Our calculations suggest that the steric contribution leads to a remarkable deviation from the popular "linear response" model in which the reaction potential changes linearly as a function of charge. In fact, the potential varies in a piecewise-linear fashion, i.e., with different proportionality constants depending on the sign of the charge. This discrepancy is significant even when the charge is completely buried, and holds for solutes larger than single atoms. Together, these mechanisms suggest that implicit-solvent models can be improved using a combination of affine response (an offset due to the static potential) and piecewise-linear response (due to the steric contribution).

Thermal-structural analyses of Space Shuttle Main Engine (SSME) hot section components

NASA Technical Reports Server (NTRS)

Abdul-Aziz, Ali; Thompson, Robert L.

1988-01-01

Three dimensional nonlinear finite element heat transfer and structural analyses were performed for the first stage high pressure fuel turbopump (HPFTP) blade of the space shuttle main engine (SSME). Directionally solidified (DS) MAR-M 246 and single crystal (SC) PWA-1480 material properties were used for the analyses. Analytical conditions were based on a typical test stand engine cycle. Blade temperature and stress strain histories were calculated by using the MARC finite element computer code. The structural response of an SSME turbine blade was assessed and a greater understanding of blade damage mechanisms, convective cooling effects, and thermal mechanical effects was gained.

Structure of β- N-dimethylamino-4-dodecyloxypropiophenone complexes with di- and polycarboxylic acids

NASA Astrophysics Data System (ADS)

Lebedeva, Tamara L.; Shandryuk, George A.; Sycheva, Tatyana I.; Bezborodov, Vladimir S.; Talroze, Raissa V.; Platé, Nicolai A.

1995-07-01

The type of bonds responsible for the complexation of di- and polyacids with the tertiary amine β- N-dimethylamino-4-dodecyloxypropiophenone is studied by means of FTIR spectroscopy. The complexes are shown to be stable due to strong H-bonding with partial charge transfer. The characteristic composition for complexes of polyacrylic, polymethacrylic and malonic acids is calculated as 2:1 (number of carboxylic groups per number of amine molecules) whereas glutaric acid forms complexes of different composition including 1:1. The characteristic composition results from the structure of the initial acid. The structures of both the characteristic complex and "excess" acid are also discussed.

A new sensitivity analysis for structural optimization of composite rotor blades

NASA Technical Reports Server (NTRS)

Venkatesan, C.; Friedmann, P. P.; Yuan, Kuo-An

1993-01-01

This paper presents a detailed mathematical derivation of the sensitivity derivatives for the structural dynamic, aeroelastic stability and response characteristics of a rotor blade in hover and forward flight. The formulation is denoted by the term semianalytical approach, because certain derivatives have to be evaluated by a finite difference scheme. Using the present formulation, sensitivity derivatives for the structural dynamic and aeroelastic stability characteristics, were evaluated for both isotropic and composite rotor blades. Based on the results, useful conclusions are obtained regarding the relative merits of the semi-analytical approach, for calculating sensitivity derivatives, when compared to a pure finite difference approach.

Response-only method for damage detection of beam-like structures using high accuracy frequencies with auxiliary mass spatial probing

NASA Astrophysics Data System (ADS)

Zhong, Shuncong; Oyadiji, S. Olutunde; Ding, Kang

2008-04-01

This paper proposes a new approach based on auxiliary mass spatial probing using spectral centre correction method (SCCM), to provide a simple solution for damage detection by just using the response time history of beam-like structures. The natural frequencies of a damaged beam with a traversing auxiliary mass change due to change in the inertia of the beam as the auxiliary mass is traversed along the beam, as well as the point-to-point variations in the flexibility of the beam. Therefore the auxiliary mass can enhance the effects of the crack on the dynamics of the beam and, therefore, facilitate the identification and location of damage in the beam. That is, the auxiliary mass can be used to probe the dynamic characteristic of the beam by traversing the mass from one end of the beam to the other. However, it is impossible to obtain accurate modal frequencies by the direct operation of the fast Fourier transform (FFT) of the response data of the structure because the frequency spectrum can be only calculated from limited sampled time data which results in the well-known leakage effect. SCCM is identical to the energy centrobaric correction method (ECCM) which is a practical and effective method used in rotating mechanical fault diagnosis and which resolves the shortcoming of FFT and can provide high accuracy estimate of frequency, amplitude and phase. In the present work, the modal responses of damaged simply supported beams with auxiliary mass are computed using the finite element method (FEM). The graphical plots of the natural frequencies calculated by SCCM versus axial location of auxiliary mass are obtained. However, it is difficult to locate the crack directly from the curve of natural frequencies. A simple and fast method, the derivatives of natural frequency curve, is proposed in the paper which can provide crack information for damage detection of beam-like structures. The efficiency and practicability of the proposed method is illustrated via numerical simulation. For real cases, experimental noise is expected to corrupt the response data and, ultimately, the natural frequencies of beam-like structures. Therefore, the response data with a normally distributed random noise is also studied. Also, the effects of crack depth, auxiliary mass and damping ratios on the proposed method are investigated. From the simulated results, the efficiency and robustness of the proposed method is demonstrated. The results show that the proposed method has low computational cost and high precision.

Analysis of Lunar Seismic Signals: Determination of Instrumental Parameters and Seismic Velocity Distributions. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Horvath, P.

1979-01-01

Inverse filters were designed to correct the effect of instrumental response, coupling of the seismometer to the ground, and near surface structures. The least squares technique was used to determine the instrumental constants and the transfer functions of the long period lunar seismographs. The influence of noise and the results of these calculations are discussed.

Submerged Shock Response of a Linearly Elastic Shell of Revolution Containing Internal Structure. User’s Manual for the ELSHOK Code.

DTIC Science & Technology

1982-05-01

execution of PICRUST, influence coefficients corresponding to the base or support motions of a substructure (the gji of Eq. (10) or the constraint...stiffness matrices (M and K, respectively) are also determined. These matrices are required for the calculation of the constraint modes gji of Eq.(lO) and

Education as Invitation to Speak: On the Teacher Who Does Not Speak

ERIC Educational Resources Information Center

Vansieleghem, Nancy; Masschelein, Jan

2012-01-01

As a response to "Le Fils," a film directed by the Dardenne brothers, we explore the idea of speaking as an invitation and juxtapose it against ideas of speaking as a transactional, calculative, calibrated, activity. Speaking tends to be understood as a relatively straightforward matter: as a means of communication structured by such values as the…

Fuel loadings 5 years after a bark beetle outbreak in south-western USA ponderosa pine forests

Treesearch

Chad M. Hoffman; Carolyn Hull Sieg; Joel D. McMillin; Peter Z. Fule

2012-01-01

Landscape-level bark beetle (Coleoptera: Curculionidae, Scolytinae) outbreaks occurred in Arizona ponderosa pine (Pinus ponderosa Dougl. ex Law.) forests from 2001 to 2003 in response to severe drought and suitable forest conditions.We quantified surface fuel loadings and depths, and calculated canopy fuels based on forest structure attributes in 60 plots established 5...

Rapid Aeroelastic Analysis of Blade Flutter in Turbomachines

NASA Technical Reports Server (NTRS)

Trudell, J. J.; Mehmed, O.; Stefko, G. L.; Bakhle, M. A.; Reddy, T. S. R.; Montgomery, M.; Verdon, J.

2006-01-01

The LINFLUX-AE computer code predicts flutter and forced responses of blades and vanes in turbomachines under subsonic, transonic, and supersonic flow conditions. The code solves the Euler equations of unsteady flow in a blade passage under the assumption that the blades vibrate harmonically at small amplitudes. The steady-state nonlinear Euler equations are solved by a separate program, then equations for unsteady flow components are obtained through linearization around the steady-state solution. A structural-dynamics analysis (see figure) is performed to determine the frequencies and mode shapes of blade vibrations, a preprocessor interpolates mode shapes from the structural-dynamics mesh onto the LINFLUX computational-fluid-dynamics mesh, and an interface code is used to convert the steady-state flow solution to a form required by LINFLUX. Then LINFLUX solves the linearized equations in the frequency domain to calculate the unsteady aerodynamic pressure distribution for a given vibration mode, frequency, and interblade phase angle. A post-processor uses the unsteady pressures to calculate generalized aerodynamic forces, response amplitudes, and eigenvalues (which determine the flutter frequency and damping). In comparison with the TURBO-AE aeroelastic-analysis code, which solves the equations in the time domain, LINFLUX-AE is 6 to 7 times faster.

Molecular level assessment of thermal transport and thermoelectricity in materials: From bulk alloys to nanostructures

NASA Astrophysics Data System (ADS)

Kinaci, Alper

The ability to manipulate material response to dynamical processes depends on the extent of understanding of transport properties and their variation with chemical and structural features in materials. In this perspective, current work focuses on the thermal and electronic transport behavior of technologically important bulk and nanomaterials. Strontium titanate is a potential thermoelectric material due to its large Seebeck coefficient. Here, first principles electronic band structure and Boltzmann transport calculations are employed in studying the thermoelectric properties of this material in doped and deformed states. The calculations verified that excessive carrier concentrations are needed for this material to be used in thermoelectric applications. Carbon- and boron nitride-based nanomaterials also offer new opportunities in many applications from thermoelectrics to fast heat removers. For these materials, molecular dynamics calculations are used to evaluate lattice thermal transport. To do this, first, an energy moment term is reformulated for periodic boundary conditions and tested to calculate thermal conductivity from Einstein relation in various systems. The influences of the structural details (size, dimensionality) and defects (vacancies, Stone-Wales defects, edge roughness, isotopic disorder) on the thermal conductivity of C and BN nanostructures are explored. It is observed that single vacancies scatter phonons stronger than other type of defects due to unsatisfied bonds in their structure. In pristine states, BN nanostructures have 4-6 times lower thermal conductivity compared to C counterparts. The reason of this observation is investigated on the basis of phonon group velocities, life times and heat capacities. The calculations show that both phonon group velocities and life times are smaller in BN systems. Quantum corrections are also discussed for these classical simulations. The chemical and structural diversity that could be attained by mixing hexagonal boron nitride and graphene provide further avenues for tuning thermal and electronic properties. In this work, the thermal conductivity of hybrid graphene/hexagonal-BN structures: stripe superlattices and BN (graphene) dots embedded in graphene (BN) are studied. The largest reduction in thermal conductivity is observed at 50% chemical mixture in dot superlattices. The dot radius appears to have little effect on the magnitude of reduction around large concentrations while smaller dots are more influential at dilute systems.

Measurements and calculations of high-angular-momentum satellite transitions in Li 1s photoionization

NASA Astrophysics Data System (ADS)

Cheng, W. T.; Kukk, E.; Cubaynes, D.; Chang, J.-C.; Snell, G.; Bozek, J. D.; Wuilleumier, F. J.; Berrah, N.

2000-12-01

Lithium 1s photoelectron spectra are reported in high electron and photon energy resolution, with resolved LS term structure of the Li+ 1snl satellite transitions up to n=6. Branching ratios and anisotropy parameters of individual lines, determined over the 85-130 eV photon energy range, are compared with R-matrix calculations and with previous works. The high-angular-momentum satellite lines (L>=2) are found to contribute significantly to the 1snl satellite cross sections for n=3 and 4, and to become the dominant terms for n>=5. The high-angular-momentum lines exhibit the same photon-energy-dependence as the P-lines, providing experimental evidence that the continuum-continuum state coupling (equivalent to virtual electron collision processes) is responsible for the L>=1 terms in the satellite spectrum, in contrast to the electron relaxation (shake-up) mechanism responsible for the S-terms. The angular distribution of the lines in the Li+ 1snl, n=2-6 groups, determined at 110 eV photon energy, is in good agreement with calculations, showing more isotropic distributions for high-angular-momentum lines.

Modeling the SHG activities of diverse protein crystals

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

Haupert, Levi M.; DeWalt, Emma L.; Simpson, Garth J.

2012-10-18

A symmetry-additiveab initiomodel for second-harmonic generation (SHG) activity of protein crystals was applied to assess the likely protein-crystal coverage of SHG microscopy. Calculations were performed for 250 proteins in nine point-group symmetries: a total of 2250 crystals. The model suggests that the crystal symmetry and the limit of detection of the instrument are expected to be the strongest predictors of coverage of the factors considered, which also included secondary-structural content and protein size. Much of the diversity in SHG activity is expected to arise primarily from the variability in the intrinsic protein response as well as the orientation within themore » crystal lattice. Two or more orders-of-magnitude variation in intensity are expected even within protein crystals of the same symmetry. SHG measurements of tetragonal lysozyme crystals confirmed detection, from which a protein coverage of ~84% was estimated based on the proportion of proteins calculated to produce SHG responses greater than that of tetragonal lysozyme. Good agreement was observed between the measured and calculated ratios of the SHG intensity from lysozyme in tetragonal and monoclinic lattices.« less

A numerical study of active structural acoustic control in a stiffened, double wall cylinder

NASA Technical Reports Server (NTRS)

Grosveld, Ferdinand W.; Coats, T. J.; Lester, H. C.; Silcox, R. J.

1994-01-01

It is demonstrated that active structural acoustic control of complex structural/acoustic coupling can be numerically modeled using finite element and boundary element techniques in conjunction with an optimization procedure to calculate control force amplitudes. Appreciable noise reduction is obtained when the structure is excited at a structural resonance of the outer shell or an acoustic resonance of the inner cavity. Adding ring stiffeners as a connection between the inner and outer shells provides an additional structural transmission path to the interior cavity and coupled the modal behavior of the inner and outer shells. For the case of excitation at the structural resonance of the unstiffened outer shell, adding the stiffeners raises the structural resonance frequencies. The effectiveness of the control forces is reduced due to the off resonance structural response. For excitation at an acoustic cavity resonance, the controller effectiveness is enhanced.

IPR 1.0: an efficient method for calculating solar radiation absorbed by individual plants in sparse heterogeneous woody plant communities

NASA Astrophysics Data System (ADS)

Zhang, Y.; Chen, W.; Li, J.

2013-12-01

Climate change may alter the spatial distribution, composition, structure, and functions of plant communities. Transitional zones between biomes, or ecotones, are particularly sensitive to climate change. Ecotones are usually heterogeneous with sparse trees. The dynamics of ecotones are mainly determined by the growth and competition of individual plants in the communities. Therefore it is necessary to calculate solar radiation absorbed by individual plants for understanding and predicting their responses to climate change. In this study, we developed an individual plant radiation model, IPR (version 1.0), to calculate solar radiation absorbed by individual plants in sparse heterogeneous woody plant communities. The model is developed based on geometrical optical relationships assuming crowns of woody plants are rectangular boxes with uniform leaf area density. The model calculates the fractions of sunlit and shaded leaf classes and the solar radiation absorbed by each class, including direct radiation from the sun, diffuse radiation from the sky, and scattered radiation from the plant community. The solar radiation received on the ground is also calculated. We tested the model by comparing with the analytical solutions of random distributions of plants. The tests show that the model results are very close to the averages of the random distributions. This model is efficient in computation, and is suitable for ecological models to simulate long-term transient responses of plant communities to climate change.

Instructions for the use of the CIVM-Jet 4C finite-strain computer code to calculate the transient structural responses of partial and/or complete arbitrarily-curved rings subjected to fragment impact

NASA Technical Reports Server (NTRS)

Rodal, J. J. A.; French, S. E.; Witmer, E. A.; Stagliano, T. R.

1979-01-01

The CIVM-JET 4C computer program for the 'finite strain' analysis of 2 d transient structural responses of complete or partial rings and beams subjected to fragment impact stored on tape as a series of individual files. Which subroutines are found in these files are described in detail. All references to the CIVM-JET 4C program are made assuming that the user has a copy of NASA CR-134907 (ASRL TR 154-9) which serves as a user's guide to (1) the CIVM-JET 4B computer code and (2) the CIVM-JET 4C computer code 'with the use of the modified input instructions' attached hereto.

Linear and nonlinear analysis of fluid slosh dampers

NASA Astrophysics Data System (ADS)

Sayar, B. A.; Baumgarten, J. R.

1982-11-01

A vibrating structure and a container partially filled with fluid are considered coupled in a free vibration mode. To simplify the mathematical analysis, a pendulum model to duplicate the fluid motion and a mass-spring dashpot representing the vibrating structure are used. The equations of motion are derived by Lagrange's energy approach and expressed in parametric form. For a wide range of parametric values the logarithmic decrements of the main system are calculated from theoretical and experimental response curves in the linear analysis. However, for the nonlinear analysis the theoretical and experimental response curves of the main system are compared. Theoretical predictions are justified by experimental observations with excellent agreement. It is concluded finally that for a proper selection of design parameters, containers partially filled with viscous fluids serve as good vibration dampers.

Effects of B site doping on electronic structures of InNbO4 based on hybrid density functional calculations

NASA Astrophysics Data System (ADS)

Lu, M. F.; Zhou, C. P.; Li, Q. Q.; Zhang, C. L.; Shi, H. F.

2018-01-01

In order to improve the photocatalytic activity under visible-light irradiation, we adopted first principle calculations based on density functional theory (DFT) to calculate the electronic structures of B site transition metal element doped InNbO4. The results indicated that the complete hybridization of Nb 4d states and some Ti 3d states contributed to the new conduction band of Ti doped InNbO4, barely changing the position of band edge. For Cr doping, some localized Cr 3d states were introduced into the band gap. Nonetheless, the potential of localized levels was too positive to cause visible-light reaction. When it came to Cu doping, the band gap was almost same with that of InNbO4 as well as some localized Cu 3d states appeared above the top of VB. The introduction of localized energy levels benefited electrons to migrate from valence band (VB) to conduction band (CB) by absorbing lower energy photons, realizing visible-light response.

Analysis of Microstructure and Sliding Wear Behavior of Co1.5CrFeNi1.5Ti0.5 High-Entropy Alloy

NASA Astrophysics Data System (ADS)

Lentzaris, K.; Poulia, A.; Georgatis, E.; Lekatou, A. G.; Karantzalis, A. E.

2018-04-01

Α Co1.5CrFeNi1.5Ti0.5 high-entropy alloy (HEA) of the well-known family of CoCrFeNiTi has been designed using empirical parameters. The aim of this design was the production of a HEA with fcc structure that gives ductile behavior and also high strength because of the solid solution effect. The VEC calculations (8.1) supported the fcc structure while the δ factor calculations (4.97) not being out of the limit values, advised a significant lattice distortion. From the other hand, the ΔΗ mix calculations (- 9.64 kJ/mol) gave strong indications that no intermetallic would be formed. In order to investigate its potential application, the Co1.5CrFeNi1.5Ti0.5 HEA was prepared by vacuum arc melting and a primary assessment of its surface degradation response was conducted by means of sliding wear testing using different counterbody systems for a total sliding distance of 1000 m. An effort to correlate the alloy's wear response with the microstructural characteristics was attempted. Finally, the wear behavior of the Co1.5CrFeNi1.5Ti0.5 HEA was compared with that of two commercially used wear-resistant alloys. The results obtained provided some first signs of the high-entropy alloys' better wear performance when tested under sliding conditions against a steel ball.

Effect of ladder diagrams on optical absorption spectra in a quasiparticle self-consistent GW framework

NASA Astrophysics Data System (ADS)

Cunningham, Brian; Grüning, Myrta; Azarhoosh, Pooya; Pashov, Dimitar; van Schilfgaarde, Mark

2018-03-01

We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B 76, 165106 (2007), 10.1103/PhysRevB.76.165106] for the electronic structure with the solution of the ladder approximation to the Bethe-Salpeter equation for the macroscopic dielectric function. The solution of the Bethe-Salpeter equation has been implemented within an all-electron framework, using a linear muffin-tin orbital basis set, with the contribution from the nonlocal self-energy to the transition dipole moments (in the optical limit) evaluated explicitly. This approach addresses those systems whose electronic structure is poorly described within the standard perturbative GW approaches with density-functional theory calculations as a starting point. The merits of this approach have been exemplified by calculating optical absorption spectra of a strongly correlated transition metal oxide, NiO, and a narrow gap semiconductor, Ge. In both cases, the calculated spectrum is in good agreement with the experiment. It is also shown that for systems whose electronic structure is well-described within the standard perturbative GW , such as Si, LiF, and h -BN , the performance of the present approach is in general comparable to the standard GW plus Bethe-Salpeter equation. It is argued that both vertex corrections to the electronic screening and the electron-phonon interaction are responsible for the observed systematic overestimation of the fundamental band gap and spectrum onset.

Plasma response measurements of non-axisymmetric magnetic perturbations on DIII-D via soft x-ray imaging

DOE PAGES

Shafer, Morgan W.; Unterberg, Ezekial A.; Wingen, Andreas; ...

2014-12-29

Recent observations on DIII-D have advanced the understanding of plasma response to applied resonant magnetic perturbations (RMPs) in both H-mode and L-mode plasmas. Three distinct 3D features localized in minor radius are imaged via filtered soft x-ray emission: (i) the formation of lobes extending from the unperturbed separatrix in the X-point region at the plasma boundary, (ii) helical kink-like perturbations in the steep-gradient region inside the separatrix, and (iii) amplified islands in the core of a low-rotation L-mode plasma. In this study, these measurements are used to test and to validate plasma response models, which are crucial for providing predictivemore » capability of edge-localized mode control. In particular, vacuum and two-fluid resistive magnetohydrodynamic(MHD) responses are tested in the regions of these measurements. At the plasma boundary in H-mode discharges with n = 3 RMPs applied, measurements compare well to vacuum-field calculations that predict lobe structures. Yet in the steep-gradient region, measurements agree better with calculations from the linear resistive two-fluid MHD code, M3D-C1. Relative to the vacuum fields, the resistive two-fluid MHD calculations show a reduction in the pitch-resonant components of the normal magnetic field (screening), and amplification of non-resonant components associated with ideal kink modes. However, the calculations still over-predict the amplitude of the measuredperturbation by a factor of 4. In a slowly rotating L-mode plasma with n = 1 RMPs, core islands are observed amplified from vacuum predictions. Finally, these results indicate that while the vacuum approach describes measurements in the edge region well, it is important to include effects of extended MHD in the pedestal and deeper in the plasma core.« less

Carrier states and optical response in core-shell-like semiconductor nanostructures

NASA Astrophysics Data System (ADS)

Duque, C. M.; Mora-Ramos, M. E.; Duque, C. A.

2017-02-01

The charge carrier states in a GaAs/Al?Ga?As axially symmetric core-shell quantum wire are calculated in the effective mass approximation via a spectral method. The possible presence of externally applied electric and magnetic fields is taken into account, together with the variation in the characteristic in-plane dimensions of the structure. The obtained energy spectrum is used to evaluate the optical response through the coefficients of intersubband optical absorption and relative refractive index change. The particular geometry of the system also allows to use the same theoretical model in order to determine the photoluminescence peak energies associated to correlated electron-hole states in double GaAs/Al?Ga?As quantum rings, showing a good agreement when they are compared with recent experimental reports. This agreement may validate the use of both the calculation process and the approximate model of abrupt, circularly shaped cross section geometry for the system.

Investigation of hydrogen interaction with defects in zirconia

NASA Astrophysics Data System (ADS)

Melikhova, O.; Kuriplach, J.; Čížek, J.; Procházka, I.; Brauer, G.; Anwand, W.

2010-04-01

Defect studies of a ZrO2 + 9 mol. % Y2O3 single crystal were performed in this work using a high resolution positron lifetime spectroscopy combined with slow positron implantation spectroscopy. In order to elucidate the nature of positron trapping sites observed experimentally, the structural relaxations of several types of vacancy-like defects in zirconia were performed and positron characteristics for them were calculated. Relaxed atomic configurations of studied defects were obtained by means of ab initio pseudopotential method within the supercell approach. Theoretical calculations indicated that neither oxygen vacancies nor their neutral complexes with substitute yttrium atoms are capable of positron trapping. On the other hand, zirconium vacancies are deep positron traps and are most probably responsible for the saturated positron trapping observed in yttria stabilized zirconia single crystals. However, the calculated positron lifetime for zirconium vacancy is apparently longer than the experimental value corresponding to a single-component spectrum measured for the cubic ZrO2 + 9 mol. % Y2O3 single crystal. It was demonstrated that this effect can be explained by hydrogen trapped in zirconium vacancies. On the basis of structure relaxations, we found that zirconium vacancy - hydrogen complexes represent deep positron traps with the calculated lifetime close to the experimental one. In zirconium vacancy - hydrogen complexes the hydrogen atom forms an O-H bond with one of the nearest neighbour oxygen atoms. The calculated bond length is close to 1 Å.

Resonant-convergent PCM response theory for the calculation of second harmonic generation in makaluvamines A-V: pyrroloiminoquinone marine natural products from poriferans of genus Zyzzya.

PubMed

Milne, Bruce F; Norman, Patrick

2015-05-28

The first-order hyperpolarizability, β, has been calculated for a group of marine natural products, the makaluvamines. These compounds possess a common cationic pyrroloiminoquinone structure that is substituted to varying degrees. Calculations at the MP2 level indicate that makaluvamines possessing phenolic side chains conjugated with the pyrroloiminoquinone moiety display large β values, while breaking this conjugation leads to a dramatic decrease in the calculated hyperpolarizability. This is consistent with a charge-transfer donor-π-acceptor (D-π-A) structure type, characteristic of nonlinear optical chromophores. Dynamic hyperpolarizabilities calculated using resonance-convergent time-dependent density functional theory coupled to polarizable continuum model (PCM) solvation suggest that significant resonance enhancement effects can be expected for incident radiation with wavelengths around 800 nm. The results of the current work suggest that the pyrroloiminoquinone moiety represents a potentially useful new chromophore subunit, in particular for the development of molecular probes for biological imaging. The introduction of solvent-solute interactions in the theory is conventionally made in a density matrix formalism, and the present work will provide detailed account of the approximations that need to be introduced in wave function theory and our program implementation. The program implementation as such is achieved by a mere combination of existing modules from previous developments, and it is here only briefly reviewed.

Linear ideal MHD predictions for n = 2 non-axisymmetric magnetic perturbations on DIII-D

DOE PAGES

Haskey, Shaun R.; Lanctot, Matthew J.; Liu, Y. Q.; ...

2014-02-05

Here, an extensive examination of the plasma response to dominantly n = 2 non-axisymmetric magnetic perturbations (MPs) on the DIII-D tokamak shows the potential to control 3D field interactions by varying the poloidal spectrum of the radial magnetic field. The plasma response is calculated as a function of the applied magnetic field structure and plasma parameters, using the linear magnetohydrodynamic code MARS-F. The ideal, single fluid plasma response is decomposed into two main components: a local pitch-resonant response occurring at rational magnetic flux surfaces, and a global kink response. The efficiency with which the field couples to the total plasmamore » response is determined by the safety factor and the structure of the applied field. In many cases, control of the applied field has a more significant effect than control of plasma parameters, which is of particular interest since it can be modified at will throughout a shot to achieve a desired effect. The presence of toroidal harmonics, other than the dominant n = 2 component, is examined revealing a significant n = 4 component in the perturbations applied by the DIII-D MP coils; however, modeling shows the plasma responses to n = 4 perturbations are substantially smaller than the dominant n = 2 responses in most situations.« less

Developmental models for estimating ecological responses to environmental variability: structural, parametric, and experimental issues.

PubMed

Moore, Julia L; Remais, Justin V

2014-03-01

Developmental models that account for the metabolic effect of temperature variability on poikilotherms, such as degree-day models, have been widely used to study organism emergence, range and development, particularly in agricultural and vector-borne disease contexts. Though simple and easy to use, structural and parametric issues can influence the outputs of such models, often substantially. Because the underlying assumptions and limitations of these models have rarely been considered, this paper reviews the structural, parametric, and experimental issues that arise when using degree-day models, including the implications of particular structural or parametric choices, as well as assumptions that underlie commonly used models. Linear and non-linear developmental functions are compared, as are common methods used to incorporate temperature thresholds and calculate daily degree-days. Substantial differences in predicted emergence time arose when using linear versus non-linear developmental functions to model the emergence time in a model organism. The optimal method for calculating degree-days depends upon where key temperature threshold parameters fall relative to the daily minimum and maximum temperatures, as well as the shape of the daily temperature curve. No method is shown to be universally superior, though one commonly used method, the daily average method, consistently provides accurate results. The sensitivity of model projections to these methodological issues highlights the need to make structural and parametric selections based on a careful consideration of the specific biological response of the organism under study, and the specific temperature conditions of the geographic regions of interest. When degree-day model limitations are considered and model assumptions met, the models can be a powerful tool for studying temperature-dependent development.

Method of experimental and calculation determination of dissipative properties of carbon

NASA Astrophysics Data System (ADS)

Kazakova, Olga I.; Smolin, Igor Yu.; Bezmozgiy, Iosif M.

2017-12-01

This paper describes the process of definition of relations between the damping ratio and strain/state levels in a material. For these purposes, the experimental-calculation approach was applied. The experimental research was performed on plane composite specimens. The tests were accompanied by finite element modeling using the ANSYS software. Optimization was used as a tool for FEM property setting and for finding the above-mentioned relations. A difference between the calculation and experimental results was accepted as objective functions of this optimization. The optimization cycle was implemented using the pSeven DATADVANCE software platform. The developed approach makes it possible to determine the relations between the damping ratio and strain/state levels in the material, which can be used for computer modeling of the structure response under dynamic loading.

Modal Damping Ratio and Optimal Elastic Moduli of Human Body Segments for Anthropometric Vibratory Model of Standing Subjects.

PubMed

Gupta, Manoj; Gupta, T C

2017-10-01

The present study aims to accurately estimate inertial, physical, and dynamic parameters of human body vibratory model consistent with physical structure of the human body that also replicates its dynamic response. A 13 degree-of-freedom (DOF) lumped parameter model for standing person subjected to support excitation is established. Model parameters are determined from anthropometric measurements, uniform mass density, elastic modulus of individual body segments, and modal damping ratios. Elastic moduli of ellipsoidal body segments are initially estimated by comparing stiffness of spring elements, calculated from a detailed scheme, and values available in literature for same. These values are further optimized by minimizing difference between theoretically calculated platform-to-head transmissibility ratio (TR) and experimental measurements. Modal damping ratios are estimated from experimental transmissibility response using two dominant peaks in the frequency range of 0-25 Hz. From comparison between dynamic response determined form modal analysis and experimental results, a set of elastic moduli for different segments of human body and a novel scheme to determine modal damping ratios from TR plots, are established. Acceptable match between transmissibility values calculated from the vibratory model and experimental measurements for 50th percentile U.S. male, except at very low frequencies, establishes the human body model developed. Also, reasonable agreement obtained between theoretical response curve and experimental response envelop for average Indian male, affirms the technique used for constructing vibratory model of a standing person. Present work attempts to develop effective technique for constructing subject specific damped vibratory model based on its physical measurements.

Ab initio investigation of competing antiferromagnetic structures in low Si-content FeMn(PSi) alloy

NASA Astrophysics Data System (ADS)

Li, Guijiang; Eriksson, Olle; Johansson, Börje; Vitos, Levente

2016-06-01

The antiferromagnetic structures of a low Si-content FeMn(PSi) alloy were investigated by first principles calculations. One possible antiferromagnetic structure in supercell along the c-axis was revealed in FeMnP0.75Si0.25 alloy. It was found that atomic disorder occupation between Fe atom on 3f and Mn atoms on 3g sites is responsible for the formation of antiferromagnetic structures. Furthermore the magnetic competition and the coupling between possible AFM supercells along the c and a-axis can promote a non-collinear antiferromagnetic structure. These theoretical investigations help to deeply understand the magnetic order in FeMn(PSi) alloys and benefit to explore the potential magnetocaloric materials in Fe2P-type alloys.

Ab-initio investigation of Rb substitution in KTP single crystal

NASA Astrophysics Data System (ADS)

Ghoohestani, Marzieh; Arab, Ali; Hashemifar, S. Javad; Sadeghi, Hossein

2018-01-01

The effects of rubidium doping on the structural, electronic, and optical properties of KTiOPO4 (KTP) are investigated in the framework of density functional theory. The equilibrium structural parameters of KTP and RbTiOPO4 (RTP) are calculated within the local density and Perdew-Burke-Ernzerhof (PBE), Wu-Cohen, and PBEsol formulation of generalized gradient approximations. We discuss that PBEsol predicts better equilibrium parameters for the KTP alloy. In addition, the variation of lattice constants and Ti-O-Ti bond angles are evaluated as a function of rubidium concentration. The modern modified Becke-Johnson functional is applied for more accurate band gap determination in the pure and alloyed KTP/RTP compounds. The phenomenological pseudoinversion parameter is calculated for a qualitative understanding of the effect of impurity on a non-linear optical response of KTP. We also analyze the behavior of the dielectric function, dispersive refractive indices, and birefringence of KTP/RTP alloys.

Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

NASA Astrophysics Data System (ADS)

Dabhi, Shweta D.; Gupta, Sanjay D.; Jha, Prafulla K.

2014-05-01

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in the dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.

Dielectric function for doped graphene layer with barium titanate

NASA Astrophysics Data System (ADS)

Martinez Ramos, Manuel; Garces Garcia, Eric; Magana, Fernado; Vazquez Fonseca, Gerardo Jorge

2015-03-01

The aim of our study is to calculate the dielectric function for a system formed with a graphene layer doped with barium titanate. Density functional theory, within the local density approximation, plane-waves and pseudopotentials scheme as implemented in Quantum Espresso suite of programs was used. We considered 128 carbon atoms with a barium titanate cluster of 11 molecules as unit cell with periodic conditions. The geometry optimization is achieved. Optimization of structural configuration is performed by relaxation of all atomic positions to minimize their total energies. Band structure, density of states and linear optical response (the imaginary part of dielectric tensor) were calculated. We thank Dirección General de Asuntos del Personal Académico de la Universidad Nacional Autónoma de México, partial financial support by Grant IN-106514 and we also thank Miztli Super-Computing center the technical assistance.

SFM-FDTD analysis of triangular-lattice AAA structure: Parametric study of the TEM mode

NASA Astrophysics Data System (ADS)

Hamidi, M.; Chemrouk, C.; Belkhir, A.; Kebci, Z.; Ndao, A.; Lamrous, O.; Baida, F. I.

2014-05-01

This theoretical work reports a parametric study of enhanced transmission through annular aperture array (AAA) structure arranged in a triangular lattice. The effect of the incidence angle in addition to the inner and outer radii values on the evolution of the transmission spectra is carried out. To this end, a 3D Finite-Difference Time-Domain code based on the Split Field Method (SFM) is used to calculate the spectral response of the structure for any angle of incidence. In order to work through an orthogonal unit cell which presents the advantage to reduce time and space of computation, special periodic boundary conditions are implemented. This study provides a new modeling of AAA structures useful for producing tunable ultra-compact devices.

Encoding of a spectrally-complex communication sound in the bullfrog's auditory nerve.

PubMed

Schwartz, J J; Simmons, A M

1990-02-01

1. A population study of eighth nerve responses in the bullfrog, Rana catesbeiana, was undertaken to analyze how the eighth nerve codes the complex spectral and temporal structure of the species-specific advertisement call over a biologically-realistic range of intensities. Synthetic advertisement calls were generated by Fourier synthesis and presented to individual eighth nerve fibers of anesthetized bullfrogs. Fiber responses were analyzed by calculating rate responses based on post-stimulus-time (PST) histograms and temporal responses based on Fourier transforms of period histograms. 2. At stimulus intensities of 70 and 80 dB SPL, normalized rate responses provide a fairly good representation of the complex spectral structure of the stimulus, particularly in the low- and mid-frequency range. At higher intensities, rate responses saturate, and very little of the spectral structure of the complex stimulus can be seen in the profile of rate responses of the population. 3. Both AP and BP fibers phase-lock strongly to the fundamental (100 Hz) of the complex stimulus. These effects are relatively resistant to changes in stimulus intensity. Only a small number of fibers synchronize to the low-frequency spectral energy in the stimulus. The underlying spectral complexity of the stimulus is not accurately reflected in the timing of fiber firing, presumably because firing is 'captured' by the fundamental frequency. 4. Plots of average localized synchronized rate (ALSR), which combine both spectral and temporal information, show a similar, low-pass shape at all stimulus intensities. ALSR plots do not generally provide an accurate representation of the structure of the advertisement call. 5. The data suggest that anuran peripheral auditory fibers may be particularly sensitive to the amplitude envelope of sounds.

MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling.

PubMed

Song, Yifan; Mao, Junjun; Gunner, M R

2009-11-15

Multiconformation continuum electrostatics (MCCE) explores different conformational degrees of freedom in Monte Carlo calculations of protein residue and ligand pK(a)s. Explicit changes in side chain conformations throughout a titration create a position dependent, heterogeneous dielectric response giving a more accurate picture of coupled ionization and position changes. The MCCE2 methods for choosing a group of input heavy atom and proton positions are described. The pK(a)s calculated with different isosteric conformers, heavy atom rotamers and proton positions, with different degrees of optimization are tested against a curated group of 305 experimental pK(a)s in 33 proteins. QUICK calculations, with rotation around Asn and Gln termini, sampling His tautomers and torsion minimum hydroxyls yield an RMSD of 1.34 with 84% of the errors being <1.5 pH units. FULL calculations adding heavy atom rotamers and side chain optimization yield an RMSD of 0.90 with 90% of the errors <1.5 pH unit. Good results are also found for pK(a)s in the membrane protein bacteriorhodopsin. The inclusion of extra side chain positions distorts the dielectric boundary and also biases the calculated pK(a)s by creating more neutral than ionized conformers. Methods for correcting these errors are introduced. Calculations are compared with multiple X-ray and NMR derived structures in 36 soluble proteins. Calculations with X-ray structures give significantly better pK(a)s. Results with the default protein dielectric constant of 4 are as good as those using a value of 8. The MCCE2 program can be downloaded from http://www.sci.ccny.cuny.edu/~mcce. 2009 Wiley Periodicals, Inc.

Insectivorous bats respond to vegetation complexity in urban green spaces.

PubMed

Suarez-Rubio, Marcela; Ille, Christina; Bruckner, Alexander

2018-03-01

Structural complexity is known to determine habitat quality for insectivorous bats, but how bats respond to habitat complexity in highly modified areas such as urban green spaces has been little explored. Furthermore, it is uncertain whether a recently developed measure of structural complexity is as effective as field-based surveys when applied to urban environments. We assessed whether image-derived structural complexity (MIG) was as/more effective than field-based descriptors in this environment and evaluated the response of insectivorous bats to structural complexity in urban green spaces. Bat activity and species richness were assessed with ultrasonic devices at 180 locations within green spaces in Vienna, Austria. Vegetation complexity was assessed using 17 field-based descriptors and by calculating the mean information gain (MIG) using digital images. Total bat activity and species richness decreased with increasing structural complexity of canopy cover, suggesting maneuverability and echolocation (sensorial) challenges for bat species using the canopy for flight and foraging. The negative response of functional groups to increased complexity was stronger for open-space foragers than for edge-space foragers. Nyctalus noctula , a species foraging in open space, showed a negative response to structural complexity, whereas Pipistrellus pygmaeus , an edge-space forager, was positively influenced by the number of trees. Our results show that MIG is a useful, time- and cost-effective tool to measure habitat complexity that complemented field-based descriptors. Response of insectivorous bats to structural complexity was group- and species-specific, which highlights the need for manifold management strategies (e.g., increasing or reinstating the extent of ground vegetation cover) to fulfill different species' requirements and to conserve insectivorous bats in urban green spaces.

Thermal hydraulic-severe accident code interfaces for SCDAP/RELAP5/MOD3.2

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

Coryell, E.W.; Siefken, L.J.; Harvego, E.A.

1997-07-01

The SCDAP/RELAP5 computer code is designed to describe the overall reactor coolant system thermal-hydraulic response, core damage progression, and fission product release during severe accidents. The code is being developed at the Idaho National Engineering Laboratory under the primary sponsorship of the Office of Nuclear Regulatory Research of the U.S. Nuclear Regulatory Commission. The code is the result of merging the RELAP5, SCDAP, and COUPLE codes. The RELAP5 portion of the code calculates the overall reactor coolant system, thermal-hydraulics, and associated reactor system responses. The SCDAP portion of the code describes the response of the core and associated vessel structures.more » The COUPLE portion of the code describes response of lower plenum structures and debris and the failure of the lower head. The code uses a modular approach with the overall structure, input/output processing, and data structures following the pattern established for RELAP5. The code uses a building block approach to allow the code user to easily represent a wide variety of systems and conditions through a powerful input processor. The user can represent a wide variety of experiments or reactor designs by selecting fuel rods and other assembly structures from a range of representative core component models, and arrange them in a variety of patterns within the thermalhydraulic network. The COUPLE portion of the code uses two-dimensional representations of the lower plenum structures and debris beds. The flow of information between the different portions of the code occurs at each system level time step advancement. The RELAP5 portion of the code describes the fluid transport around the system. These fluid conditions are used as thermal and mass transport boundary conditions for the SCDAP and COUPLE structures and debris beds.« less

Dose response of alanine detectors irradiated with carbon ion beams

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

Herrmann, Rochus; Jaekel, Oliver; Palmans, Hugo

Purpose: The dose response of the alanine detector shows a dependence on particle energy and type when irradiated with ion beams. The purpose of this study is to investigate the response behavior of the alanine detector in clinical carbon ion beams and compare the results to model predictions. Methods: Alanine detectors have been irradiated with carbon ions with an energy range of 89-400 MeV/u. The relative effectiveness of alanine has been measured in this regime. Pristine and spread out Bragg peak depth-dose curves have been measured with alanine dosimeters. The track structure based alanine response model developed by Hansen andmore » Olsen has been implemented in the Monte Carlo code FLUKA and calculations were compared to experimental results. Results: Calculations of the relative effectiveness deviate less than 5% from the measured values for monoenergetic beams. Measured depth-dose curves deviate from predictions in the peak region, most pronounced at the distal edge of the peak. Conclusions: The used model and its implementation show a good overall agreement for quasimonoenergetic measurements. Deviations in depth-dose measurements are mainly attributed to uncertainties of the detector geometry implemented in the Monte Carlo simulations.« less

Electronic topological transitions in Zn under compression

NASA Astrophysics Data System (ADS)

Kechin, Vladimir V.

2001-01-01

The electronic structure of hcp Zn under pressure up to 10 GPa has been calculated self-consistently by means of the scalar relativistic tight-binding linear muffin-tin orbital method. The calculations show that three electronic topological transitions (ETT's) occur in Zn when the c/a axial ratio diminishes under compression. One transition occurs at c/a~=1.82 when the ``needles'' appear around the symmetry point K of the Brillouin zone. The other two transitions occur at c/a~=3, when the ``butterfly'' and ``cigar'' appear simultaneously both around the L point. It has been shown that these ETT's are responsible for a number of anomalies observed in Zn at compression.

Generation of radicals and antimalarial activity of dispiro-1,2,4-trioxolanes

NASA Astrophysics Data System (ADS)

Denisov, E. T.; Denisova, T. G.

2013-01-01

The kinetic schemes of the intramolecular oxidation of radicals generated from substituted dispiro-1,2,4-trioxolanes (seven compounds) in the presence of Fe2+ and oxygen were built. Each radical reaction was defined in terms of enthalpy, activation energy, and rate constant. The kinetic characteristics were calculated by the intersecting parabolas method. The competition between the radical reactions was considered. The entry of radicals generated by each compound into the volume was calculated. High antimalarial activity was found for 1,2,4-trioxolanes, which generated hydroxyl radicals. The structural features of trioxolanes responsible for the generation of hydroxyl radicals were determined.

Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study.

PubMed

Steinkasserer, Lukas Eugen Marsoner; Gaston, Nicola; Paulus, Beate

2015-04-21

Ab-initio calculations via periodic Hartree-Fock (HF) and local second-order Møller-Plesset perturbation theory (LMP2) are used to investigate the adsorption properties of combined Graphane/boron nitride systems and their response to static electric fields. It is shown how the latter can be used to alter both structural as well as electronic properties of these systems.

Identifying the Interaction of Vancomycin With Novel pH-Responsive Lipids as Antibacterial Biomaterials Via Accelerated Molecular Dynamics and Binding Free Energy Calculations.

PubMed

Ahmed, Shaimaa; Vepuri, Suresh B; Jadhav, Mahantesh; Kalhapure, Rahul S; Govender, Thirumala

2018-06-01

Nano-drug delivery systems have proven to be an efficient formulation tool to overcome the challenges with current antibiotics therapy and resistance. A series of pH-responsive lipid molecules were designed and synthesized for future liposomal formulation as a nano-drug delivery system for vancomycin at the infection site. The structures of these lipids differ from each other in respect of hydrocarbon tails: Lipid1, 2, 3 and 4 have stearic, oleic, linoleic, and linolenic acid hydrocarbon chains, respectively. The impact of variation in the hydrocarbon chain in the lipid structure on drug encapsulation and release profile, as well as mode of drug interaction, was investigated using molecular modeling analyses. A wide range of computational tools, including accelerated molecular dynamics, normal molecular dynamics, binding free energy calculations and principle component analysis, were applied to provide comprehensive insight into the interaction landscape between vancomycin and the designed lipid molecules. Interestingly, both MM-GBSA and MM-PBSA binding affinity calculations using normal molecular dynamics and accelerated molecular dynamics trajectories showed a very consistent trend, where the order of binding affinity towards vancomycin was lipid4 > lipid1 > lipid2 > lipid3. From both normal molecular dynamics and accelerated molecular dynamics, the interaction of lipid3 with vancomycin is demonstrated to be the weakest (∆G binding  = -2.17 and -11.57, for normal molecular dynamics and accelerated molecular dynamics, respectively) when compared to other complexes. We believe that the degree of unsaturation of the hydrocarbon chain in the lipid molecules may impact on the overall conformational behavior, interaction mode and encapsulation (wrapping) of the lipid molecules around the vancomycin molecule. This thorough computational analysis prior to the experimental investigation is a valuable approach to guide for predicting the encapsulation ability, drug release and further development of novel liposome-based pH-responsive nano-drug delivery system with refined structural and chemical features of potential lipid molecule for formulation development.

Experimental validation of a numerical 3-D finite model applied to wind turbines design under vibration constraints: TREVISE platform

NASA Astrophysics Data System (ADS)

Sellami, Takwa; Jelassi, Sana; Darcherif, Abdel Moumen; Berriri, Hanen; Mimouni, Med Faouzi

2018-04-01

With the advancement of wind turbines towards complex structures, the requirement of trusty structural models has become more apparent. Hence, the vibration characteristics of the wind turbine components, like the blades and the tower, have to be extracted under vibration constraints. Although extracting the modal properties of blades is a simple task, calculating precise modal data for the whole wind turbine coupled to its tower/foundation is still a perplexing task. In this framework, this paper focuses on the investigation of the structural modeling approach of modern commercial micro-turbines. Thus, the structural model a complex designed wind turbine, which is Rutland 504, is established based on both experimental and numerical methods. A three-dimensional (3-D) numerical model of the structure was set up based on the finite volume method (FVM) using the academic finite element analysis software ANSYS. To validate the created model, experimental vibration tests were carried out using the vibration test system of TREVISE platform at ECAM-EPMI. The tests were based on the experimental modal analysis (EMA) technique, which is one of the most efficient techniques for identifying structures parameters. Indeed, the poles and residues of the frequency response functions (FRF), between input and output spectra, were calculated to extract the mode shapes and the natural frequencies of the structure. Based on the obtained modal parameters, the numerical designed model was up-dated.

First-principles calculations of high-pressure iron-bearing monoclinic dolomite and single-cation carbonates with internally-consistent Hubbard U

NASA Astrophysics Data System (ADS)

Solomatova, N. V.; Asimow, P. D.

2017-12-01

It has been proposed that iron has a significant effect on the relative stability of carbonate phases at high pressures, possibly even stabilizing double-cation carbonates (e.g., dolomite) with respect to single-cation carbonates (e.g., magnesite, aragonite and siderite). X-ray diffraction experiments have shown that dolomite transforms at 35 GPa to a high-pressure polymorph that is stable to decomposition; however, there has been disagreement on the structure of the high-pressure phase [1,2]. Ab initio calculations interfaced with an evolutionary structure prediction algorithm demonstrated that a C2/c polymorph of pure CaMg(CO3)2 dolomite is more stable than previously reported structures [3]. In this study, we calculate the relative enthalpies up to 80 GPa for a set of carbonate phases including Fe-bearing solutions and endmembers, using the generalized gradient approximation and a Hubbard U parameter calculated through linear response theory to accurately characterize the electronic structure of Fe. When calculated with a constant U of 4 eV, the spin transition pressure of (Mg,Fe)CO3 agrees well with experiments, whereas an internally-consistent U overestimates the spin transition pressure by 50 GPa. However, whether we use constant or internally-consistent U values, a higher iron concentration increases the stability field of dolomite C2/c with respect to single-cation carbonate assemblages, but iron-free dolomite is not stable with respect to single-cation carbonates at any pressure. Thus, high-pressure polymorphs of Fe-bearing dolomite could in fact represent an important reservoir for carbon storage within oxidized sections of Earth's mantle. [1] Mao, Z. et al. (2011) Geophysical Research Letters, 38. [2] Merlini, M. et al. (2012) Proceedings of the National Academy of Sciences, 109, 13509-13514. [3] Solomatova, N. V. and Asimow, P. D. (2017) American Mineralogist, 102, 210-215.

Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies

PubMed Central

Bardhan, Jaydeep P.; Jungwirth, Pavel; Makowski, Lee

2012-01-01

Two mechanisms have been proposed to drive asymmetric solvent response to a solute charge: a static potential contribution similar to the liquid-vapor potential, and a steric contribution associated with a water molecule's structure and charge distribution. In this work, we use free-energy perturbation molecular-dynamics calculations in explicit water to show that these mechanisms act in complementary regimes; the large static potential (∼44 kJ/mol/e) dominates asymmetric response for deeply buried charges, and the steric contribution dominates for charges near the solute-solvent interface. Therefore, both mechanisms must be included in order to fully account for asymmetric solvation in general. Our calculations suggest that the steric contribution leads to a remarkable deviation from the popular “linear response” model in which the reaction potential changes linearly as a function of charge. In fact, the potential varies in a piecewise-linear fashion, i.e., with different proportionality constants depending on the sign of the charge. This discrepancy is significant even when the charge is completely buried, and holds for solutes larger than single atoms. Together, these mechanisms suggest that implicit-solvent models can be improved using a combination of affine response (an offset due to the static potential) and piecewise-linear response (due to the steric contribution). PMID:23020318

Simulation-based analysis of performance parameters of microstrip antennas with criss-cross metamaterial-based artificial substrate

NASA Astrophysics Data System (ADS)

Inamdar, Kirti; Kosta, Y. P.; Patnaik, S.

2014-10-01

In this paper, we present the design of a metamaterial-based microstrip patch antenna, optimized for bandwidth and multiple frequency operations. A criss-cross structure has been proposed, this shape has been inspired from the famous Jerusalem cross. The theory and design formulas to calculate various parameters of the proposed antenna have been presented. Design starts with the analysis of the proposed unit cell structure, and validating the response using software- HFSS Version 13, to obtain negative response of ε and μ- metamaterial. Following this, a metamaterial-based-microstrip-patch-antenna is designed. A detailed comparative study is conducted exploring the response of the designed patch made of metamaterial and that of the conventional patch. Finally, antenna parameters such as gain, bandwidth, radiation pattern, and multiple frequency responses are investigated and optimised for the same and present in table and response graphs. It is also observed that the physical dimension of the metamaterial-based patch antenna is smaller compared to its conventional counterpart operating at the same fundamental frequency. The challenging part was to develop metamaterial based on some signature structures and techniques that would offer advantage in terms of BW and multiple frequency operation, which is demonstrated in this paper. The unique shape proposed in this paper gives improvement in bandwidth without reducing the gain of the antenna.

Regulation of the Dynamic Live Load Factor for Calculation of Bridge Structures on High-Speed Railway Mainlines

NASA Astrophysics Data System (ADS)

Dyachenko, Leonid K.; Benin, Andrey V.

2017-06-01

When the high-speed railway traffic is being organized, it becomes necessary to elaborate bridge design standards for high-speed railways (HSR). Methodology of studying the issues of HSR bridge design is based on the comprehensive analysis of domestic research as well as international experience in design, construction and operation of high-speed railways. Serious requirements are imposed on the HSR artificial structures, which raise a number of scientific tasks associated mainly with the issues of the dynamic interaction of the rolling stock and the bridge elements. To ensure safety of traffic and reliability of bridges during the whole period of operation one needs to resolve the dynamic problems of various types of high-speed trains moving along the structures. The article analyses dependences of the magnitude of inertial response on the external stress parameters and proposes a simplified method of determination of the dynamic live load factor caused by the passage of high-speed trains. The usefulness of the given research arises from the reduction of complexity of the complicated dynamic calculations needed to describe a high-speed train travelling along the artificial structures.

Self-assembly in Dipolar Fluids

NASA Astrophysics Data System (ADS)

Ronti, Michela; Kantorovich, Sofia

We are studying low temperature structural transitions in dipolar hard spheres (DHS), combining grand-canonical Monte Carlo simulations and direct analytical theoretical calculations. DHS is characterized by long-range anisotropic interactions: it consists of a point dipole at the center of a hard sphere. We are interested in low temperature and low density phase behaviour of DHS systems. From a theoretical point of view the process of self-assembly is not responsible for a phase transition; this belief was completely reverted by theoretical studies showing that the process of self-assembly is alone capable to induce phase transition. On the other hand in the last years it was proved that no sign of critical behaviour is observed, implementing efficient and tailored Monte Carlo algorithms. Moreover a theoretical approach based on Density Functional Theory was developed: a series of structural transitions were discovered providing evidence of a hierarchy in the structures on cooling. We are performing free-energy calculations in order to draw the phase diagram of DHS model. Comparing the numerical results with the theoretical ones shed light on the scenario of temperature induced structural transitions in magnetic nanocolloids. Etn-COLLDENSE (H2020-MCSA-ITN-2014, Grant No. 642774).

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.

Evaluation of different inertial control methods for variable-speed wind turbines simulated by fatigue, aerodynamic, structures and turbulence (FAST)

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

Wang, Xiao; Gao, Wenzhong; Scholbrock, Andrew

To mitigate the degraded power system inertia and undesirable primary frequency response caused by large-scale wind power integration, the frequency support capabilities of variable-speed wind turbines is studied in this work. This is made possible by controlled inertial response, which is demonstrated on a research turbine - controls advanced research turbine, 3-bladed (CART3). Two distinct inertial control (IC) methods are analysed in terms of their impacts on the grids and the response of the turbine itself. The released kinetic energy in the IC methods are determined by the frequency measurement or shaped active power reference in the turbine speed-power plane.more » The wind turbine model is based on the high-fidelity turbine simulator fatigue, aerodynamic, structures and turbulence, which constitutes the aggregated wind power plant model with the simplified power converter model. The IC methods are implemented over the baseline CART3 controller, evaluated in the modified 9-bus and 14-bus testing power grids considering different wind speeds and different wind power penetration levels. The simulation results provide various insights on designing such kinds of ICs. The authors calculate the short-term dynamic equivalent loads and give a discussion about the turbine structural loadings related to the inertial response.« less

3-D lithospheric structure and regional/residual Bouguer anomalies in the Arabia-Eurasia collision (Iran)

NASA Astrophysics Data System (ADS)

Jiménez-Munt, I.; Fernãndez, M.; Saura, E.; Vergés, J.; Garcia-Castellanos, D.

2012-09-01

The aim of this work is to propose a first-order estimate of the crustal and lithospheric mantle geometry of the Arabia-Eurasia collision zone and to separate the measured Bouguer anomaly into its regional and local components. The crustal and lithospheric mantle structure is calculated from the geoid height and elevation data combined with thermal analysis. Our results show that Moho depth varies from ˜42 km at the Mesopotamian-Persian Gulf foreland basin to ˜60 km below the High Zagros. The lithosphere is thicker beneath the foreland basin (˜200 km) and thinner underneath the High Zagros and Central Iran (˜140 km). Most of this lithospheric mantle thinning is accommodated under the Zagros mountain belt coinciding with the suture between two different mantle domains on the Sanandaj-Sirjan Zone. The regional gravity field is obtained by calculating the gravimetric response of the 3-D crustal and lithospheric mantle structure obtained by combining elevation and geoid data. The calculated regional Bouguer anomaly differs noticeably from those obtained by filtering or just isostatic methods. The residual gravity anomaly, obtained by subtraction of the regional components to the measured field, is analyzed in terms of the dominating upper crustal structures. Deep basins and areas with salt deposits are characterized by negative values (˜-20 mGal), whereas the positive values are related to igneous and ophiolite complexes and shallow basement depths (˜20 mGal).

Thermal response of Space Shuttle wing during reentry heating

NASA Technical Reports Server (NTRS)

Gong, L.; Ko, W. L.; Quinn, R. D.

1984-01-01

A structural performance and resizing (SPAR) finite element thermal analysis computer program was used in the heat transfer analysis of the space shuttle orbiter that was subjected to reentry aerodynamic heatings. One wing segment of the right wing (WS 240) and the whole left wing were selected for the thermal analysis. Results showed that the predicted thermal protection system (TPS) temperatures were in good agreement with the space transportation system, trajectory 5 (STS-5) flight-measured temperatures. In addition, calculated aluminum structural temperatures were in fairly good agreement with the flight data up to the point of touchdown. Results also showed that the internal free convection had a considerable effect on the change of structural temperatures after touchdown.

Efficiency of thermoelectric conversion in ferroelectric film capacitive structures

NASA Astrophysics Data System (ADS)

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

2012-06-01

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

Estimation of Gust Response Factor for a Tall Building Model with 1:1.5 Plan Ratios

NASA Astrophysics Data System (ADS)

Sarath Kumar, H.; Selvi Rajan, S.

2017-08-01

The purpose of structural analysis and design of structures as per the building codes and its corresponding standers is to ensure the safety of structure under maximum loads and remains functional under service load. The structure which is designed under consideration of codes should also satisfy the durability, economy and aesthetics. The primary purpose of this work is to understand and compare design wind loads according with the Gust Response Factor as per codes of practices. The paper is concerned with the calculation of design wind loads on a rectangular building model (1:300gemetric scale) of size 10cm x 15cm x 70cm with an aspect ratio of 1:1.5:7 at eight different levels over the height under sub-urban terrain category for 00 angle and 900 angle wind incidence. The experiment id conducted in an atmospheric boundary layer wind tunnel facility of CSIR-Structural engineering Research centre, Chennai. The measured pressures are integrated to evaluate mean and RMS (Root, Mean, Square). Further the variation of above mentioned loads and response factor along the heights of the building with respect to sub-urban terrain condition are discussed and summarized in addition, the codal values of various international standards [IS-875 part-3 1987, IS-875 part-3 draft, ASCE-07] have also considered for comparison.

Ground state structure of random magnets

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

Bastea, S.; Duxbury, P.M.

1998-10-01

Using exact optimization methods, we find all of the ground states of ({plus_minus}h) random-field Ising magnets (RFIM) and of dilute antiferromagnets in a field (DAFF). The degenerate ground states are usually composed of isolated clusters (two-level systems) embedded in a frozen background. We calculate the paramagnetic response (sublattice response) and the ground state entropy for the RFIM (DAFF) due to these clusters. In both two and three dimensions there is a broad regime in which these quantities are strictly positive, even at irrational values of h/J (J is the exchange constant). {copyright} {ital 1998} {ital The American Physical Society}

Bird impact analysis package for turbine engine fan blades

NASA Technical Reports Server (NTRS)

Hirschbein, M. S.

1982-01-01

A computer program has been developed to analyze the gross structural response of turbine engine fan blades subjected to bird strikes. The program couples a NASTRAN finite element model and modal analysis of a fan blade with a multi-mode bird impact analysis computer program. The impact analysis uses the NASTRAN blade model and a fluid jet model of the bird to interactively calculate blade loading during a bird strike event. The analysis package is computationaly efficient, easy to use and provides a comprehensive history of the gross structual blade response. Example cases are presented for a representative fan blade.

Realistic Features in Analysing the Effect of the Seismic Motion upon Localized Structures Considering Base Isolation Influence on Their Dynamic Behaviour

NASA Astrophysics Data System (ADS)

Apostol, Bogdan Felix; Florin Balan, Stefan; Ionescu, Constantin

2017-12-01

The effects of the earthquakes on buildings and the concept of seismic base isolation are investigated by using the model of the vibrating bar embedded at one end. The normal modes and the eigenfrequencies of the bar are highlighted and the amplification of the response due to the excitation of the normal modes (eigenmodes) is computed. The effect is much enhanced at resonance, for oscillating shocks which contain eigenfrequencies of the bar. Also, the response of two linearly joined bars with one end embedded is calculated. It is shown that for very different elastic properties the eigenfrequencies are due mainly to the “softer” bar. The effect of the base isolation in seismic structural engineering is assessed by formulating the model of coupled harmonic oscillators, as a simplified model for the structure building-foundation viewed as two coupled vibrating bars. The coupling decreases the lower eigenfrequencies of the structure and increases the higher ones. Similar amplification factors are derived for coupled oscillators at resonance with an oscillating shock.

Band-gap tuning and optical response of two-dimensional Si x C 1 - x : A first-principles real-space study of disordered two-dimensional materials

DOE PAGES

Sadhukhan, Banasree; Singh, Prashant; Nayak, Arabinda; ...

2017-08-09

We present a real-space formulation for calculating the electronic structure and optical conductivity of random alloys based on Kubo-Greenwood formalism interfaced with augmented space recursion technique formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen–Baerends corrected exchange potential. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of two-dimensional honeycomb siliphene Si xC 1–x beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic structure and optical response over a wide energy range, and the results are discussedmore » in the light of the available experimental and other theoretical data. As a result, our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.« less

Band-gap tuning and optical response of two-dimensional Si x C 1 - x : A first-principles real-space study of disordered two-dimensional materials

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

Sadhukhan, Banasree; Singh, Prashant; Nayak, Arabinda

We present a real-space formulation for calculating the electronic structure and optical conductivity of random alloys based on Kubo-Greenwood formalism interfaced with augmented space recursion technique formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen–Baerends corrected exchange potential. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of two-dimensional honeycomb siliphene Si xC 1–x beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic structure and optical response over a wide energy range, and the results are discussedmore » in the light of the available experimental and other theoretical data. As a result, our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.« less

ASTROP2 Users Manual: A Program for Aeroelastic Stability Analysis of Propfans

NASA Technical Reports Server (NTRS)

Reddy, T. S. R.; Lucero, John M.

1996-01-01

This manual describes the input data required for using the second version of the ASTROP2 (Aeroelastic STability and Response Of Propulsion systems - 2 dimensional analysis) computer code. In ASTROP2, version 2.0, the program is divided into two modules: 2DSTRIP, which calculates the structural dynamic information; and 2DASTROP, which calculates the unsteady aerodynamic force coefficients from which the aeroelastic stability can be determined. In the original version of ASTROP2, these two aspects were performed in a single program. The improvements to version 2.0 include an option to account for counter rotation, improved numerical integration, accommodation for non-uniform inflow distribution, and an iterative scheme to flutter frequency convergence. ASTROP2 can be used for flutter analysis of multi-bladed structures such as those found in compressors, turbines, counter rotating propellers or propfans. The analysis combines a two-dimensional, unsteady cascade aerodynamics model and a three dimensional, normal mode structural model using strip theory. The flutter analysis is formulated in the frequency domain resulting in an eigenvalue determinant. The flutter frequency and damping can be inferred from the eigenvalues.

First-principles study of strain-induced ferromagnetism in LaCoO3

NASA Astrophysics Data System (ADS)

Seo, Hosung; Demkov, Alexander

2011-03-01

We study theoretically the effect of biaxial strain on magnetic properties of LaCo O3 (LCO) using density functional theory combined with the Hubbard U method. LCO is normally a non-magnetic insulator with trivalent cobalt ions in low-spin state (t 2g 6) . Owing to close interplay between orbital, spin, and lattice degrees of freedom, it shows rich magnetic behavior such as temperature-induced spin state transition. Recently, the ferromagnetic tensile-strained LCO films have been reported. The underlying physics of the ferromagnetic state is, however, unclear. Using a large tetragonal cell we calculate full structural response of the system to applied strain for non-magnetic and magnetic solutions. We show that beyond tensile strain of 3.8% the ferromagnetic solution with Co ions in intermediate-spin state (t 2g 5 e g 1) is stabilized accompanied by partial untilting of Co O6 octahedral network. We also perform the calculation for compressive-strained structures and the difference between these and the tensile strained structures will be presented.

X-ray Thomson Scattering in Warm Dense Matter without the Chihara Decomposition.

PubMed

Baczewski, A D; Shulenburger, L; Desjarlais, M P; Hansen, S B; Magyar, R J

2016-03-18

X-ray Thomson scattering is an important experimental technique used to measure the temperature, ionization state, structure, and density of warm dense matter (WDM). The fundamental property probed in these experiments is the electronic dynamic structure factor. In most models, this is decomposed into three terms [J. Chihara, J. Phys. F 17, 295 (1987)] representing the response of tightly bound, loosely bound, and free electrons. Accompanying this decomposition is the classification of electrons as either bound or free, which is useful for gapped and cold systems but becomes increasingly questionable as temperatures and pressures increase into the WDM regime. In this work we provide unambiguous first principles calculations of the dynamic structure factor of warm dense beryllium, independent of the Chihara form, by treating bound and free states under a single formalism. The computational approach is real-time finite-temperature time-dependent density functional theory (TDDFT) being applied here for the first time to WDM. We compare results from TDDFT to Chihara-based calculations for experimentally relevant conditions in shock-compressed beryllium.

Temperature-responsive grafted polymer brushes obtained from renewable sources with potential application as substrates for tissue engineering

NASA Astrophysics Data System (ADS)

Raczkowska, Joanna; Stetsyshyn, Yurij; Awsiuk, Kamil; Lekka, Małgorzata; Marzec, Monika; Harhay, Khrystyna; Ohar, Halyna; Ostapiv, Dmytro; Sharan, Mykola; Yaremchuk, Iryna; Bodnar, Yulia; Budkowski, Andrzej

2017-06-01

The novel temperature-responsive poly(cholesteryl methacylate) (PChMa) coatings derived from renewable sources were synthesized and characterized. Temperature induced changes in wettability were accompanied by surface roughness modifications, traced with AFM. Topographies recorded for temperatures increasing from 5 to 25 °C showed a slight but noticeable increase of calculated root mean square (RMS) roughness by a factor of 1.5, suggesting a horizontal rearrangement in the structure of PChMa coatings. Another structural reordering was observed in the 55-85 °C temperature range. The recorded topography changed noticeably from smooth at 55 °C to very structured and rough at 60 °C and returned eventually to relatively smooth at 85 °C. In addition, temperature transitions of PChMa molecules were revealed by DSC measurements. The biocompatibility of the PChMa-grafted coatings was shown for cultures of granulosa cells and a non malignant bladder cancer cell (HCV29 line) culture.

Electronic structure and static dipole polarizability of C60@C240

NASA Astrophysics Data System (ADS)

Zope, Rajendra R.

2008-04-01

The electronic structure of C60@C240 and its first-order response to a static electric field is studied by an all-electron density functional theory calculation using large polarized Gaussian basis sets. Our results show that the outer C240 shell almost completely shields the inner C60 as inferred from the practically identical values of dipole polarizability of the C60@C240 onion (449 Å3) and that of the isolated C240 fullerene (441 Å3). The C60@C240 is thus a near-perfect Faraday cage.

Analysis of Yb3+/Er3+-codoped microring resonator cross-grid matrices

NASA Astrophysics Data System (ADS)

Vallés, Juan A.; Gǎlǎtuş, Ramona

2014-09-01

An analytic model of the scattering response of a highly Yb3+/Er3+-codoped phosphate glass microring resonator matrix is considered to obtain the transfer functions of an M x N cross-grid microring resonator structure. Then a detailed model is used to calculate the pump and signal propagation, including a microscopic statistical formalism to describe the high-concentration induced energy-transfer mechanisms and passive and active features are combined to realistically simulate the performance as a wavelength-selective amplifier or laser. This analysis allows the optimization of these structures for telecom or sensing applications.

Impulse damping control of an experimental structure

NASA Technical Reports Server (NTRS)

Redmond, J.; Meyer, J. L.; Silverberg, L.

1993-01-01

The characteristics associated with the fuel optimal control of a harmonic oscillator are extended to develop a near minimum fuel control algorithm for the vibration suppression of spacecraft. The operation of single level thrusters is regulated by recursive calculations of the standard deviations of displacement and velocity resulting in a bang-off-bang controller. A vertically suspended 16 ft cantilevered beam was used in the experiment. Results show that the structure's response was easily manipulated by minor alterations in the control law and the control system performance was not seriously degraded in the presence of multiple actuator failures.

Anomalous stress response of ultrahard WB n compounds

DOE PAGES

Li, Quan; Zhou, Dan; Zheng, Weitao; ...

2015-10-29

Boron-rich tungsten borides are premier prototypes of a new class of ultrahard compounds. Here, we show by first-principles calculations that their stress-strain relations display surprisingly diverse and anomalous behavior under a variety of loading conditions. Most remarkable is the dramatically changing bonding configurations and deformation modes with rising boron concentration in WB n (n=2, 3, 4), resulting in significantly different stress responses and unexpected indentation strength variations. This novel phenomenon stems from the peculiar structural arrangements in tungsten borides driven by boron’s ability to form unusually versatile bonding states. Our results elucidate the intriguing deformation mechanisms that define a distinctmore » type of ultrahard material. Here, these new insights underscore the need to explore unconventional structure-property relations in a broad range of transition-metal light-element compounds.« less

Diffraction efficiency calculations of polarization diffraction gratings with surface relief

NASA Astrophysics Data System (ADS)

Nazarova, D.; Sharlandjiev, P.; Berberova, N.; Blagoeva, B.; Stoykova, E.; Nedelchev, L.

2018-03-01

In this paper, we evaluate the optical response of a stack of two diffraction gratings of equal one-dimensional periodicity. The first one is a surface-relief grating structure; the second, a volume polarization grating. This model is based on our experimental results from polarization holographic recordings in azopolymer films. We used films of commercially available azopolymer (poly[1-[4-(3-carboxy-4-hydroxyphenylazo) benzenesulfonamido]-1,2-ethanediyl, sodium salt]), shortly denoted as PAZO. During the recording process, a polarization grating in the volume of the material and a relief grating on the film surface are formed simultaneously. In order to evaluate numerically the optical response of this “hybrid” diffraction structure, we used the rigorous coupled-wave approach (RCWA). It yields stable numerical solutions of Maxwell’s vector equations using the algebraic eigenvalue method.

Sol-gel formed spherical nanostructured titania based liquefied petroleum gas sensor

NASA Astrophysics Data System (ADS)

Sabhajeet, S. R.; Yadav, B. C.; Sonker, Rakesh K.

2018-05-01

The present work reports the preparation of Titania(TiO2) thin film by sol-gel technique and its Liquefied Petroleum Gas (LPG) sensing. TiO2 exists in numerous phases possessing different structural properties like amorphous, anatase or anatase/rutile mixed phases. The structural analysis confirmed the formation of TiO2 having an average crystallite size 21 nm. SEM showed the regular and porous surface morphology. The band gap of the material was found as 3.65 eV. This film was employed for LPG sensing and variations in resistance with exposure of LPG were observed. Sensor response (S) as a function of time was calculated and its maximum value was found as 2.8 for 4% vol. of LPG with a response and recovery times of 240 sec and 248 sec respectively.

Exchange Energy Density Functionals that reproduce the Linear Response Function of the Free Electron Gas

NASA Astrophysics Data System (ADS)

García-Aldea, David; Alvarellos, J. E.

2009-03-01

We present several nonlocal exchange energy density functionals that reproduce the linear response function of the free electron gas. These nonlocal functionals are constructed following a similar procedure used previously for nonlocal kinetic energy density functionals by Chac'on-Alvarellos-Tarazona, Garc'ia-Gonz'alez et al., Wang-Govind-Carter and Garc'ia-Aldea-Alvarellos. The exchange response function is not known but we have used the approximate response function developed by Utsumi and Ichimaru, even we must remark that the same ansatz can be used to reproduce any other response function with the same scaling properties. We have developed two families of new nonlocal functionals: one is constructed with a mathematical structure based on the LDA approximation -- the Dirac functional for the exchange - and for the second one the structure of the second order gradient expansion approximation is took as a model. The functionals are constructed is such a way that they can be used in localized systems (using real space calculations) and in extended systems (using the momentum space, and achieving a quasilinear scaling with the system size if a constant reference electron density is defined).

First principles and experimental study of the electronic structure and phase stability of bulk thallium bromide

NASA Astrophysics Data System (ADS)

Smith, Holland M.; Zhou, Yuzhi; Ciampi, Guido; Kim, Hadong; Cirignano, Leonard J.; Shah, Kanai S.; Haller, E. E.; Chrzan, D. C.

2013-08-01

We apply state-of-art first principle calculations to study the polymorphism and electronic structure of three previously reported phases of TlBr. The calculated band structures of NaCl-structure phase and orthorhombic-structure phase have different features than that of commonly observed CsCl-structure phase. We further interpret photoluminescence spectra based on our calculations. Several peaks close to calculated band gap values of the NaCl-structure phase and the orthorhombic-structure phase are found in unpolished TlBr samples.

Stochastic analysis of epidemics on adaptive time varying networks

NASA Astrophysics Data System (ADS)

Kotnis, Bhushan; Kuri, Joy

2013-06-01

Many studies investigating the effect of human social connectivity structures (networks) and human behavioral adaptations on the spread of infectious diseases have assumed either a static connectivity structure or a network which adapts itself in response to the epidemic (adaptive networks). However, human social connections are inherently dynamic or time varying. Furthermore, the spread of many infectious diseases occur on a time scale comparable to the time scale of the evolving network structure. Here we aim to quantify the effect of human behavioral adaptations on the spread of asymptomatic infectious diseases on time varying networks. We perform a full stochastic analysis using a continuous time Markov chain approach for calculating the outbreak probability, mean epidemic duration, epidemic reemergence probability, etc. Additionally, we use mean-field theory for calculating epidemic thresholds. Theoretical predictions are verified using extensive simulations. Our studies have uncovered the existence of an “adaptive threshold,” i.e., when the ratio of susceptibility (or infectivity) rate to recovery rate is below the threshold value, adaptive behavior can prevent the epidemic. However, if it is above the threshold, no amount of behavioral adaptations can prevent the epidemic. Our analyses suggest that the interaction patterns of the infected population play a major role in sustaining the epidemic. Our results have implications on epidemic containment policies, as awareness campaigns and human behavioral responses can be effective only if the interaction levels of the infected populace are kept in check.

Decorrelation dynamics and spectra in drift-Alfven turbulence

NASA Astrophysics Data System (ADS)

Fernandez Garcia, Eduardo

Motivated by the inability of one-fluid magnetohydrodynamics (MHD) to explain key turbulence characteristics in systems ranging from the solar wind and interstellar medium to fusion devices like the reversed field pinch, this thesis studies magnetic turbulence using a drift-Alfven model that extends MHD by including electron density dynamics. Electron effects play a significant role in the dynamics by changing the structure of turbulent decorrelation in the Alfvenic regime (where fast Alfvenic propagation provides the fastest decorrelation of the system): besides the familiar counter-propagating Alfvenic branches of MHD, an additional branch tied to the diamagnetic and eddy-turn- over rates enters in the turbulent response. This kinematic branch gives hydrodynamic features to turbulence that is otherwise strongly magnetic. Magnetic features are observed in the RMS frequency, energy partitions, cross-field energy transfer and in the turbulent response, whereas hydrodynamic features appear in the average frequency, self-field transfer, turbulent response and finally the wavenumber spectrum. These features are studied via renormalized closure theory and numerical simulation. The closure calculation naturally incorporates the eigenmode structure of the turbulent response in specifying spectral energy balance equations for the magnetic, kinetic and internal (density) energies. Alfvenic terms proportional to cross correlations and involved in cross field transfer compete with eddy-turn-over, self transfer, auto-correlation terms. In the steady state, the kinematic terms dominate the energy balances and yield a 5/3 Kolmogorov spectrum (as observed in the interstellar medium) for the three field energies in the strong turbulence, long wavelength limit. Alfvenic terms establish equipartition of kinetic and magnetic energies. In the limit where wavelengths are short compared to the gyroradius, the Alfvenic terms equipartition the internal and magnetic energies resulting in a steep (-2) spectrum fall-off for those energies while the largely uncoupled kinetic modes still obey a 5/3 law. From the numerical simulations, the response function of drift-Alfven turbulence is measured. Here, a statistical ensemble is constructed from small perturbations of the turbulent amplitudes at fixed wavenumber. The decorrelation structure born out of the eigenmode calculation is verified in the numerical measurement.

Anomalous thermodynamic properties and phase stability of δ -Pu1 -xMx (M =Ga andAl ) alloys from first-principles calculations

NASA Astrophysics Data System (ADS)

Li, Chun-Mei; Yang, Rui; Johansson, Börje; Vitos, Levente

2016-12-01

The composition-dependent crystal structure, volume, elastic constants, and electronic structure of δ -Pu1 -xMx (M =Ga and Al,0 ≤x ≤0.1 ) alloys are systematically studied by using first-principles EMTO-CPA calculations. It is shown that the fcc and L 12 structures co-exist in the alloys with x ≤0.04 whereas for x >0.04 , the L 12 structure is more and more preferable and around x =0.1 , it tends to be stabilized alone. The evaluated V ˜x of the L 12 structure, being negative deviation from Vegard's law, turns out to be in good agreement with the experimental result. For x ≤0.04 , the estimated E , G , ν , and Θ of both the fcc and L 12 structures are in line with the measured data, whereas when x >0.04 , only those of the L 12 structure are close to the experimental results. The electronic hybridization between Pu and M atoms is dominated by Pu for the s ,d , and f states but M for the p state. The strong interactions between Pu and M atoms in the same site of the L 12 structure should be responsible for its relative stability in the alloys with x >0.04 . The electron-phonon coupling further decreases the phase stability of δ -Pu1 -xMx with increasing x .

Interactive numerical flow visualization using stream surfaces

NASA Technical Reports Server (NTRS)

Hultquist, J. P. M.

1990-01-01

Particle traces and ribbons are often used to depict the structure of three-dimensional flowfields, but images produced using these models can be ambiguous. Stream surfaces offer a more visually intuitive method for the depiction of flowfields, but interactive response is needed to allow the user to place surfaces which reveal the essential features of a given flowfield. FLORA, a software package which supports the interactive calculation and display of stream surfaces on silicon graphics workstations, is described. Alternative methods for the integration of particle traces are examined, and calculation through computational space is found to provide rapid results with accuracy adequate for most purposes. Rapid calculation of traces is teamed with progressive refinement of appoximated surfaces. An initial approximation provides immediate user feedback, and subsequent improvement of the surface ensures that the final image is an accurate representation of the flowfield.

Electronic and optical properties of RESn{sub 3} (RE=Pr & Nd) intermetallics: A first principles study

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

Pagare, G., E-mail: gita-pagare@yahoo.co.in; Abraham, Jisha A.; Department of Physics, National Defence Academy, Pune-411023

2015-06-24

A theoretical study of structural, electronic and optical properties of RESn{sub 3} (RE = Pr & Nd) intermetallics have been investigated systematically using first principles density functional theory. The calculations are carried out within the PBE-GGA and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and the calculated lattice parameters show well agreement with the experimental results. We first time predict elastic constants for these compounds. From energy dispersion curves, it is found that these compounds are metallic in nature. The linearmore » optical response of these compounds are also studied and the higher value of static dielectric constant shows the possibility to use them as good dielectric materials.« less

Bose Condensation at He-4 Interfaces

NASA Technical Reports Server (NTRS)

Draeger, E. W.; Ceperley, D. M.

2003-01-01

Path Integral Monte Carlo was used to calculate the Bose-Einstein condensate fraction at the surface of a helium film at T = 0:77 K, as a function of density. Moving from the center of the slab to the surface, the condensate fraction was found to initially increase with decreasing density to a maximum value of 0.9, before decreasing. Long wavelength density correlations were observed in the static structure factor at the surface of the slab. A surface dispersion relation was calculated from imaginary-time density-density correlations. Similar calculations of the superfluid density throughout He-4 droplets doped with linear impurities (HCN)(sub n) are presented. After deriving a local estimator for the superfluid density distribution, we find a decreased superfluid response in the first solvation layer. This effective normal fluid exhibits temperature dependence similar to that of a two-dimensional helium system.

Transitioning of power flow in beam models with bends

NASA Technical Reports Server (NTRS)

Hambric, Stephen A.

1990-01-01

The propagation of power flow through a dynamically loaded beam model with 90 degree bends is investigated using NASTRAN and McPOW. The transitioning of power flow types (axial, torsional, and flexural) is observed throughout the structure. To get accurate calculations of the torsional response of beams using NASTRAN, torsional inertia effects had to be added to the mass matrix calculation section of the program. Also, mass effects were included in the calculation of BAR forces to improve the continuity of power flow between elements. The importance of including all types of power flow in an analysis, rather than only flexural power, is indicated by the example. Trying to interpret power flow results that only consider flexural components in even a moderately complex problem will result in incorrect conclusions concerning the total power flow field.

Role of Kekulé and Non-Kekulé Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study

PubMed Central

Yeh, Chia-Nan; Chai, Jeng-Da

2016-01-01

We investigate the role of Kekulé and non-Kekulé structures in the radical character of alternant polycyclic aromatic hydrocarbons (PAHs) using thermally-assisted-occupation density functional theory (TAO-DFT), an efficient electronic structure method for the study of large ground-state systems with strong static correlation effects. Our results reveal that the studies of Kekulé and non-Kekulé structures qualitatively describe the radical character of alternant PAHs, which could be useful when electronic structure calculations are infeasible due to the expensive computational cost. In addition, our results support previous findings on the increase in radical character with increasing system size. For alternant PAHs with the same number of aromatic rings, the geometrical arrangements of aromatic rings are responsible for their radical character. PMID:27457289

Structural vibration and acoustic radiation of coupled propeller-shafting and submarine hull system due to propeller forces

NASA Astrophysics Data System (ADS)

Qu, Yegao; Su, Jinpeng; Hua, Hongxing; Meng, Guang

2017-08-01

This paper investigates the structural and acoustic responses of a coupled propeller-shafting and submarine pressure hull system under different propeller force excitations. The entire system, which consists of a rigid propeller, a main shaft, two bearings and an orthogonally stiffened pressure hull, is submerged in a heavy fluid. The shaft is elastically connected to the pressure hull by a radial bearing and a thrust bearing. The theoretical model of the structural system is formulated based on a modified variational method, in which the propeller, the main shaft and the bearings are treated as a lumped mass, an elastic beam and spatially distributed spring-damper systems, respectively. The rings and stringers in the pressure hull are modeled as discrete structural elements. The acoustic field generated by the hull is calculated using a spectral Kirchhoff-Helmholtz integral formulation. A strongly coupled structure-acoustic interaction analysis is employed to achieve reasonable solutions for the coupled system. The displacement of the pressure hull and the sound pressure of the fluid are expanded in the form of a double mixed series using Fourier series and Chebyshev orthogonal polynomials, providing a flexible way for the present method to account for the individual contributions of circumferential wave modes to the vibration and acoustic responses of the pressure hull in an analytical manner. The contributions of different circumferential wave modes of the pressure hull to the structural and acoustic responses of the coupled system under axial, transversal and vertical propeller forces are investigated. Computed results are compared with those solutions obtained from the coupled finite element/boundary element method. Effects of the ring and the bearing stiffness on the acoustic responses of the coupled system are discussed.

IPR 1.0: an efficient method for calculating solar radiation absorbed by individual plants in sparse heterogeneous woody plant communities

NASA Astrophysics Data System (ADS)

Zhang, Y.; Chen, W.; Li, J.

2014-07-01

Climate change may alter the spatial distribution, composition, structure and functions of plant communities. Transitional zones between biomes, or ecotones, are particularly sensitive to climate change. Ecotones are usually heterogeneous with sparse trees. The dynamics of ecotones are mainly determined by the growth and competition of individual plants in the communities. Therefore it is necessary to calculate the solar radiation absorbed by individual plants in order to understand and predict their responses to climate change. In this study, we developed an individual plant radiation model, IPR (version 1.0), to calculate solar radiation absorbed by individual plants in sparse heterogeneous woody plant communities. The model is developed based on geometrical optical relationships assuming that crowns of woody plants are rectangular boxes with uniform leaf area density. The model calculates the fractions of sunlit and shaded leaf classes and the solar radiation absorbed by each class, including direct radiation from the sun, diffuse radiation from the sky, and scattered radiation from the plant community. The solar radiation received on the ground is also calculated. We tested the model by comparing with the results of random distribution of plants. The tests show that the model results are very close to the averages of the random distributions. This model is efficient in computation, and can be included in vegetation models to simulate long-term transient responses of plant communities to climate change. The code and a user's manual are provided as Supplement of the paper.

PWR Facility Dose Modeling Using MCNP5 and the CADIS/ADVANTG Variance-Reduction Methodology

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

Blakeman, Edward D; Peplow, Douglas E.; Wagner, John C

2007-09-01

The feasibility of modeling a pressurized-water-reactor (PWR) facility and calculating dose rates at all locations within the containment and adjoining structures using MCNP5 with mesh tallies is presented. Calculations of dose rates resulting from neutron and photon sources from the reactor (operating and shut down for various periods) and the spent fuel pool, as well as for the photon source from the primary coolant loop, were all of interest. Identification of the PWR facility, development of the MCNP-based model and automation of the run process, calculation of the various sources, and development of methods for visually examining mesh tally filesmore » and extracting dose rates were all a significant part of the project. Advanced variance reduction, which was required because of the size of the model and the large amount of shielding, was performed via the CADIS/ADVANTG approach. This methodology uses an automatically generated three-dimensional discrete ordinates model to calculate adjoint fluxes from which MCNP weight windows and source bias parameters are generated. Investigative calculations were performed using a simple block model and a simplified full-scale model of the PWR containment, in which the adjoint source was placed in various regions. In general, it was shown that placement of the adjoint source on the periphery of the model provided adequate results for regions reasonably close to the source (e.g., within the containment structure for the reactor source). A modification to the CADIS/ADVANTG methodology was also studied in which a global adjoint source is weighted by the reciprocal of the dose response calculated by an earlier forward discrete ordinates calculation. This method showed improved results over those using the standard CADIS/ADVANTG approach, and its further investigation is recommended for future efforts.« less

Observation, Identification, and Impact of Multi-Modal Plasma Responses to Applied Magnetic Perturbations

NASA Astrophysics Data System (ADS)

Logan, Nikolas

2015-11-01

Experiments on DIII-D have demonstrated that multiple kink modes with comparable amplitudes can be driven by applied nonaxisymmetric fields with toroidal mode number n=2, in good agreement with ideal MHD models. In contrast to a single-mode model, the structure of the response measured using poloidally distributed magnetic sensors changes when varying the applied poloidal spectrum. This is most readily evident in that different spectra of applied fields can independently excite inboard and outboard magnetic responses, which are identified as distinct plasma modes by IPEC modeling. The outboard magnetic response is correlated with the plasma pressure and consistent with the long wavelength perturbations of the least stable, pressure driven kinks calculated by DCON and used in IPEC. The models show the structure of the pressure driven modes extends throughout the bad curvature region and into the plasma core. The inboard plasma response is correlated with the edge current profile and requires the inclusion of multiple kink modes with greater stability, including opposite helicity modes, to replicate the experimental observations in the models. IPEC reveals the resulting mode structure to be highly localized in the plasma edge. Scans of the applied spectrum show this response induces the transport that influences the density pump-out, as well as the toroidal rotation drag observed in experiment and modeled using PENT. The classification of these two mode types establishes a new multi-modal paradigm for n=2 plasma response and guides the understanding needed to optimize 3D fields for independent control of stability and transport. Supported by US DOE contract DE-AC02-09CH11466.

Proceedings of the Workshop on Measurement and Analysis of Structural Response in Concrete Armor Units Held in Vicksburg, Mississippi on 23-24 January 1985

DTIC Science & Technology

1988-02-01

57 Summary--"Comments from Dr. Hans Burcharth" ............81 "Strength of Armour Blocks...335 APPENDICES........................................................ 387 A--"Strength of Concrete Armour Units for Breakwaters"’ --Delft...STAT!STICS DESIGN WAVE CLIMATE PRELIMINARY DESIGN CALCULATION OF ARMOUR STABILIY ETC MODEL TESTS OF PRELIMINARY DESIGN FINAL DESIGN Figure 1. Ideal

A novel monolithic piezoelectric actuated flexure-mechanism based wire clamp for microelectronic device packaging.

PubMed

Liang, Cunman; Wang, Fujun; Tian, Yanling; Zhao, Xingyu; Zhang, Hongjie; Cui, Liangyu; Zhang, Dawei; Ferreira, Placid

2015-04-01

A novel monolithic piezoelectric actuated wire clamp is presented in this paper to achieve fast, accurate, and robust microelectronic device packaging. The wire clamp has compact, flexure-based mechanical structure and light weight. To obtain large and robust jaw displacements and ensure parallel jaw grasping, a two-stage amplification composed of a homothetic bridge type mechanism and a parallelogram leverage mechanism was designed. Pseudo-rigid-body model and Lagrange approaches were employed to conduct the kinematic, static, and dynamic modeling of the wire clamp and optimization design was carried out. The displacement amplification ratio, maximum allowable stress, and natural frequency were calculated. Finite element analysis (FEA) was conducted to evaluate the characteristics of the wire clamp and wire electro discharge machining technique was utilized to fabricate the monolithic structure. Experimental tests were carried out to investigate the performance and the experimental results match well with the theoretical calculation and FEA. The amplification ratio of the clamp is 20.96 and the working mode frequency is 895 Hz. Step response test shows that the wire clamp has fast response and high accuracy and the motion resolution is 0.2 μm. High speed precision grasping operations of gold and copper wires were realized using the wire clamper.

Head losses prediction and analysis in a bulb turbine draft tube under different operating conditions using unsteady simulations

NASA Astrophysics Data System (ADS)

Wilhelm, S.; Balarac, G.; Métais, O.; Ségoufin, C.

2016-11-01

Flow prediction in a bulb turbine draft tube is conducted for two operating points using Unsteady RANS (URANS) simulations and Large Eddy Simulations (LES). The inlet boundary condition of the draft tube calculation is a rotating two dimensional velocity profile exported from a RANS guide vane- runner calculation. Numerical results are compared with experimental data in order to validate the flow field and head losses prediction. Velocity profiles prediction is improved with LES in the center of the draft tube compared to URANS results. Moreover, more complex flow structures are obtained with LES. A local analysis of the predicted flow field using the energy balance in the draft tube is then introduced in order to detect the hydrodynamic instabilities responsible for head losses in the draft tube. In particular, the production of turbulent kinetic energy next to the draft tube wall and in the central vortex structure is found to be responsible for a large part of the mean kinetic energy dissipation in the draft tube and thus for head losses. This analysis is used in order to understand the differences in head losses for different operating points. The numerical methodology could then be improved thanks to an in-depth understanding of the local flow topology.

The under-pressure behaviour of mechanical, electronic and optical properties of calcium titanate and its ground state thermoelectric response

NASA Astrophysics Data System (ADS)

Noor, N. A.; Alay-e-Abbas, S. M.; Hassan, M.; Mahmood, I.; Alahmed, Z. A.; Reshak, A. H.

2017-08-01

In this study, the elastic, electronic, optical and thermoelectric properties of CaTiO3 perovskite oxide have been investigated using first-principles calculations. The generalised gradient approximation (GGA) has been employed for evaluating structural and elastic properties, while the modified Becke Johnson functional is used for studying the optical response of this compound. In addition to ground state physical properties, we also investigate the effects of pressure (0, 30, 60, 90 and 120 GPa) on the electronic structure of CaTiO3. The application of pressure from 0 to 90 GPa shows that the indirect band gap (Γ-M) of CaTiO3 increases with increasing pressure and at 120 GPa it spontaneously decreases transforming cubic CaTiO3 to a direct (Γ-Γ) band gap material. The complex dielectric function and some optical parameters are also investigated under the application of pressures. All the calculated optical properties have been found to exhibit a shift to the higher energies with the increase of applied pressure suggesting potential optoelectronic device applications of CaTiO3. The thermoelectric properties of CaTiO3 have been computed at 0 GPa in terms of electrical conductivity, thermal conductivity and Seebeck coefficient.

An easily implemented static condensation method for structural sensitivity analysis

NASA Technical Reports Server (NTRS)

Gangadharan, S. N.; Haftka, R. T.; Nikolaidis, E.

1990-01-01

A black-box approach to static condensation for sensitivity analysis is presented with illustrative examples of a cube and a car structure. The sensitivity of the structural response with respect to joint stiffness parameter is calculated using the direct method, forward-difference, and central-difference schemes. The efficiency of the various methods for identifying joint stiffness parameters from measured static deflections of these structures is compared. The results indicate that the use of static condensation can reduce computation times significantly and the black-box approach is only slightly less efficient than the standard implementation of static condensation. The ease of implementation of the black-box approach recommends it for use with general-purpose finite element codes that do not have a built-in facility for static condensation.

Structural power flow measurement

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

Falter, K.J.; Keltie, R.F.

Previous investigations of structural power flow through beam-like structures resulted in some unexplained anomalies in the calculated data. In order to develop structural power flow measurement as a viable technique for machine tool design, the causes of these anomalies needed to be found. Once found, techniques for eliminating the errors could be developed. Error sources were found in the experimental apparatus itself as well as in the instrumentation. Although flexural waves are the carriers of power in the experimental apparatus, at some frequencies longitudinal waves were excited which were picked up by the accelerometers and altered power measurements. Errors weremore » found in the phase and gain response of the sensors and amplifiers used for measurement. A transfer function correction technique was employed to compensate for these instrumentation errors.« less

Random mechanics: Nonlinear vibrations, turbulences, seisms, swells, fatigue

NASA Astrophysics Data System (ADS)

Kree, P.; Soize, C.

The random modeling of physical phenomena, together with probabilistic methods for the numerical calculation of random mechanical forces, are analytically explored. Attention is given to theoretical examinations such as probabilistic concepts, linear filtering techniques, and trajectory statistics. Applications of the methods to structures experiencing atmospheric turbulence, the quantification of turbulence, and the dynamic responses of the structures are considered. A probabilistic approach is taken to study the effects of earthquakes on structures and to the forces exerted by ocean waves on marine structures. Theoretical analyses by means of vector spaces and stochastic modeling are reviewed, as are Markovian formulations of Gaussian processes and the definition of stochastic differential equations. Finally, random vibrations with a variable number of links and linear oscillators undergoing the square of Gaussian processes are investigated.

Strain-engineering of Janus SiC monolayer functionalized with H and F atoms

NASA Astrophysics Data System (ADS)

Drissi, L. B.; Sadki, K.; Kourra, M.-H.; Bousmina, M.

2018-05-01

Based on ab initio density functional theory calculations, the structural, electronic, mechanical, acoustic, thermodynamic, and piezoelectric properties of (F,H) Janus SiC monolayers are studied. The new set of derivatives shows buckled structures and different band gap values. Under strain, the buckling changes and the structures pass from semiconducting to metallic. The elastic limits and the metastable regions are determined. The Young's modulus and Poisson ratio reveal stronger behavior for the modified conformers with respect to graphene. The values of the Debye temperature make the new materials suitable for thermal application. Moreover, all the conformers show in-plane and out-of-plane piezoelectric responses comparable with known two-dimensional materials. If engineered, such piezoelectric Janus structures may be promising materials for various nanoelectromechanical applications.

Numerical simulation of the fluid-structure interaction between air blast waves and soil structure

NASA Astrophysics Data System (ADS)

Umar, S.; Risby, M. S.; Albert, A. Luthfi; Norazman, M.; Ariffin, I.; Alias, Y. Muhamad

2014-03-01

Normally, an explosion threat on free field especially from high explosives is very dangerous due to the ground shocks generated that have high impulsive load. Nowadays, explosion threats do not only occur in the battlefield, but also in industries and urban areas. In industries such as oil and gas, explosion threats may occur on logistic transportation, maintenance, production, and distribution pipeline that are located underground to supply crude oil. Therefore, the appropriate blast resistances are a priority requirement that can be obtained through an assessment on the structural response, material strength and impact pattern of material due to ground shock. A highly impulsive load from ground shocks is a dynamic load due to its loading time which is faster than ground response time. Of late, almost all blast studies consider and analyze the ground shock in the fluid-structure interaction (FSI) because of its influence on the propagation and interaction of ground shock. Furthermore, analysis in the FSI integrates action of ground shock and reaction of ground on calculations of velocity, pressure and force. Therefore, this integration of the FSI has the capability to deliver the ground shock analysis on simulation to be closer to experimental investigation results. In this study, the FSI was implemented on AUTODYN computer code by using Euler-Godunov and the arbitrary Lagrangian-Eulerian (ALE). Euler-Godunov has the capability to deliver a structural computation on a 3D analysis, while ALE delivers an arbitrary calculation that is appropriate for a FSI analysis. In addition, ALE scheme delivers fine approach on little deformation analysis with an arbitrary motion, while the Euler-Godunov scheme delivers fine approach on a large deformation analysis. An integrated scheme based on Euler-Godunov and the arbitrary Lagrangian-Eulerian allows us to analyze the blast propagation waves and structural interaction simultaneously.

Structural Evaluation of the RSRM Nozzle Replacement Adhesive

NASA Technical Reports Server (NTRS)

Batista-Rodriguez, A.; McLennan, M. L.; Palumbos, A. V.; Richardson, D. E.

1999-01-01

This paper describes the structural performance evaluation of a replacement adhesive for the Reusable Solid Rocket Motor (RSRM) nozzle utilizing finite element analysis. Due to material obsolescence and industrial safety issues, the two current structural adhesives, EA 913 and EA 946 are to be replaced with a new adhesive. TIGA 321. The structural evaluation in support of the adhesive replacement effort includes residual stress, transportation, and flight analyses. Factors of safety are calculated using the stress response from each analysis. The factors of safety are used as the limiting criteria to compare the replacement adhesive against the current adhesives. Included in this paper are the analytical approach, assumptions and modeling techniques as well as the results of the evaluation. An important factor to the evaluation is the similarity in constitutive material properties (elastic modulus and Poisson's ratio) between TIGA 321 and EA 913. This similarity leads to equivalent material response from the two adhesives. However, TIGA 321 surpasses EA 913's performance due to higher material capabilities. Conversely, the change in stress response from EA 946 to TIGA 321 is more apparent: this is primarily attributed to the difference in the modulii of the two adhesives, which differ by two orders of magnitude. The results of the bondline evaluation indicate that the replacement adhesive provides superior performance than the current adhesives with only minor exceptions. Furthermore, TIGA 321 causes only a minor chance in the response of the phenolic and metal components.

Evaluating variability with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants

NASA Astrophysics Data System (ADS)

Hale, Lucas M.; Trautt, Zachary T.; Becker, Chandler A.

2018-07-01

Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce different results, thus making it necessary to characterize potentials based on how they predict basic properties. Doing so makes it possible to compare existing interatomic models in order to select those best suited for specific use cases, and to identify any limitations of the models that may lead to unrealistic responses. While the methods for obtaining many of these properties are often thought of as simple calculations, there are many underlying aspects that can lead to variability in the reported property values. For instance, multiple methods may exist for computing the same property and values may be sensitive to certain simulation parameters. Here, we introduce a new high-throughput computational framework that encodes various simulation methodologies as Python calculation scripts. Three distinct methods for evaluating the lattice and elastic constants of bulk crystal structures are implemented and used to evaluate the properties across 120 interatomic potentials, 18 crystal prototypes, and all possible combinations of unique lattice site and elemental model pairings. Analysis of the results reveals which potentials and crystal prototypes are sensitive to the calculation methods and parameters, and it assists with the verification of potentials, methods, and molecular dynamics software. The results, calculation scripts, and computational infrastructure are self-contained and openly available to support researchers in performing meaningful simulations.

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.

Structural and vibrational study of 2-MethoxyEthylAmmonium Nitrate (2-OMeEAN): Interpretation of experimental results with ab initio molecular dynamics

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

Campetella, M.; Caminiti, R.; Bencivenni, L.

2016-07-14

In this work we report an analysis of the bulk phase of 2-methoxyethylammonium nitrate based on ab initio molecular dynamics. The structural and dynamical features of the ionic liquid have been characterized and the computational findings have been compared with the experimental X-ray diffraction patterns, with infrared spectroscopy data, and with the results obtained from molecular dynamics simulations. The experimental infrared spectrum was interpreted with the support of calculated vibrational density of states as well as harmonic frequency calculations of selected gas phase clusters. Particular attention was addressed to the high frequency region of the cation (ω > 2000 cm{supmore » −1}), where the vibrational motions involve the NH{sub 3}+ group responsible for hydrogen bond formation, and to the frequency range 1200-1400 cm{sup −1} where the antisymmetric stretching mode (ν{sub 3}) of nitrate is found. Its multiple absorption lines in the liquid arise from the removal of the degeneracy present in the D{sub 3h} symmetry of the isolated ion. Our ab initio molecular dynamics leads to a rationalization of the frequency shifts and splittings, which are inextricably related to the structural modifications induced by a hydrogen bonding environment. The DFT calculations lead to an inhomogeneous environment.« less

Pore-scale investigation on the response of heterotrophic respiration to moisture conditions in heterogeneous soils

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

Yan, Zhifeng; Liu, Chongxuan; Todd-Brown, Katherine E.

The relationship between microbial respiration rate and soil moisture content is an important property for understanding and predicting soil organic carbon degradation, CO 2 production and emission, and their subsequent effects on climate change. This paper reports a pore-scale modeling study to investigate the response of heterotrophic respiration to moisture conditions in soils and to evaluate various factors that affect this response. X-ray computed tomography was used to derive soil pore structures, which were then used for pore-scale model investigation. The pore-scale results were then averaged to calculate the effective respiration rates as a function of water content in soils.more » The calculated effective respiration rate first increases and then decreases with increasing soil water content, showing a maximum respiration rate at water saturation degree of 0.75 that is consistent with field and laboratory observations. The relationship between the respiration rate and moisture content is affected by various factors, including pore-scale organic carbon bioavailability, the rate of oxygen delivery, soil pore structure and physical heterogeneity, soil clay content, and microbial drought resistivity. Simulations also illustrates that a larger fraction of CO 2 produced from microbial respiration can be accumulated inside soil cores under higher saturation conditions, implying that CO 2 flux measured on the top of soil cores may underestimate or overestimate true soil respiration rates under dynamic moisture conditions. Overall, this study provides mechanistic insights into the soil respiration response to the change in moisture conditions, and reveals a complex relationship between heterotrophic microbial respiration rate and moisture content in soils that is affected by various hydrological, geochemical, and biophysical factors.« less

Self-consistent DFT +U method for real-space time-dependent density functional theory calculations

NASA Astrophysics Data System (ADS)

Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Rubio, Angel

2017-12-01

We implemented various DFT+U schemes, including the Agapito, Curtarolo, and Buongiorno Nardelli functional (ACBN0) self-consistent density-functional version of the DFT +U method [Phys. Rev. X 5, 011006 (2015), 10.1103/PhysRevX.5.011006] within the massively parallel real-space time-dependent density functional theory (TDDFT) code octopus. We further extended the method to the case of the calculation of response functions with real-time TDDFT+U and to the description of noncollinear spin systems. The implementation is tested by investigating the ground-state and optical properties of various transition-metal oxides, bulk topological insulators, and molecules. Our results are found to be in good agreement with previously published results for both the electronic band structure and structural properties. The self-consistent calculated values of U and J are also in good agreement with the values commonly used in the literature. We found that the time-dependent extension of the self-consistent DFT+U method yields improved optical properties when compared to the empirical TDDFT+U scheme. This work thus opens a different theoretical framework to address the nonequilibrium properties of correlated systems.

Size, Shape, and Lateral Correlation of Highly Uniform, Mesoscopic, Self-Assembled Domains of Fluorocarbon-Hydrocarbon Diblocks at the Air/Water Interface: A GISAXS Study.

PubMed

Veschgini, Mariam; Abuillan, Wasim; Inoue, Shigeto; Yamamoto, Akihisa; Mielke, Salomé; Liu, Xianhe; Konovalov, Oleg; Krafft, Marie Pierre; Tanaka, Motomu

2017-10-06

The shape and size of self-assembled mesoscopic surface domains of fluorocarbon-hydrocarbon (FnHm) diblocks and the lateral correlation between these domains were quantitatively determined from grazing incidence small-angle X-ray scattering (GISAXS). The full calculation of structure and form factors unravels the influence of fluorocarbon and hydrocarbon block lengths on the diameter and height of the domains, and provides the inter-domain correlation length. The diameter of the domains, as determined from the form factor analysis, exhibits a monotonic increase in response to the systematic lengthening of each block, which can be attributed to the increase in van der Waals attraction between molecules. The pair correlation function in real space calculated from the structure factor implies that the inter-domain correlation can reach a distance that is over 25 times larger than the domain's size. The full calculation of the GISAXS signals introduced here opens a potential towards the hierarchical design of mesoscale domains of self-assembled small organic molecules, covering several orders of magnitude in space. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Design method of redundancy of brace-anchor sharing supporting based on cooperative deformation

NASA Astrophysics Data System (ADS)

Liu, Jun-yan; Li, Bing; Liu, Yan; Cai, Shan-bing

2017-11-01

Because of the complicated environment requirement, the support form of foundation pit is diversified, and the brace-anchor sharing support is widely used. However, the research on the force deformation characteristics and the related aspects of the cooperative response of the brace-anchor sharing support is insufficient. The application of redundancy theory in structural engineering has been more mature, but there is little theoretical research on redundancy theory in underground engineering. Based on the idea of collaborative deformation, the paper calculates the ratio of the redundancy degree of the cooperative deformation by using the local reinforcement design method and the structural component redundancy parameter calculation formula based on Frangopol. Combined with the engineering case, through the calculation of the ratio of cooperative deformation redundancy in the joint of brace-anchor sharing support. This paper explores the optimal anchor distribution form under the condition of cooperative deformation, and through the analysis and research of displacement field and stress field, the results of the collaborative deformation are validated by comparing the field monitoring data. It provides theoretical basis for the design of this kind of foundation pit in the future.

Analysis of artificial opals by scanning near field optical microscopy

NASA Astrophysics Data System (ADS)

Barrio, J.; Lozano, G.; Lamela, J.; Lifante, G.; Dorado, L. A.; Depine, R. A.; Jaque, F.; Míguez, H.

2011-04-01

Herein we present a detailed analysis of the optical response of artificial opal films realized employing a near-field scanning optical microscope in collection and transmission modes. Near-field patterns measured at the rear surface when a plane wave impinges on the front face are presented with the finding that optical intensity maps present a clear correlation with the periodic arrangement of the outer surface. Calculations based on the vector Korringa-Kohn-Rostoker method reproduce the different profiles experimentally observed as well as the response to the polarization of the incident field. These observations constitute the first experimental confirmation of the collective lattice resonances that give rise to the optical response of these three dimensional periodic structures in the high-energy range.

Controlling Chaos Via Knowledge of Initial Condition for a Curved Structure

NASA Technical Reports Server (NTRS)

Maestrello, L.

2000-01-01

Nonlinear response of a flexible curved panel exhibiting bifurcation to fully developed chaos is demonstrated along with the sensitivity to small perturbation from the initial conditions. The response is determined from the measured time series at two fixed points. The panel is forced by an external nonharmonic multifrequency and monofrequency sound field. Using a low power time-continuous feedback control, carefully tuned at each initial condition, produces large long-term effects on the dynamics toward taming chaos. Without the knowledge of the initial conditions, control may be achieved by destructive interference. In this case, the control power is proportional to the loading power. Calculation of the correlation dimension and the estimation of positive Lyapunov exponents, in practice, are the proof of chaotic response.

New Modeling Approaches to Investigate Cell Signaling in Radiation Response

NASA Technical Reports Server (NTRS)

Plante, Ianik; Cucinotta, Francis A.; Ponomarev, Artem L.

2011-01-01

Ionizing radiation damages individual cells and tissues leading to harmful biological effects. Among many radiation-induced lesions, DNA double-strand breaks (DSB) are considered the key precursors of most early and late effects [1] leading to direct mutation or aberrant signal transduction processes. In response to damage, a flow of information is communicated to cells not directly hit by the radiation through signal transduction pathways [2]. Non-targeted effects (NTE), which includes bystander effects and genomic instability in the progeny of irradiated cells and tissues, may be particularly important for space radiation risk assessment [1], because astronauts are exposed to a low fluence of heavy ions and only a small fraction of cells are traversed by an ion. NTE may also have important consequences clinical radiotherapy [3]. In the recent years, new simulation tools and modeling approaches have become available to study the tissue response to radiation. The simulation of signal transduction pathways require many elements such as detailed track structure calculations, a tissue or cell culture model, knowledge of biochemical pathways and Brownian Dynamics (BD) propagators of the signaling molecules in their micro-environment. Recently, the Monte-Carlo simulation code of radiation track structure RITRACKS was used for micro and nano-dosimetry calculations [4]. RITRACKS will be used to calculate the fraction of cells traversed by an ion and delta-rays and the energy deposited in cells in a tissue model. RITRACKS also simulates the formation of chemical species by the radiolysis of water [5], notably the .OH radical. This molecule is implicated in DNA damage and in the activation of the transforming growth factor beta (TGF), a signaling molecule involved in NTE. BD algorithms for a particle near a membrane comprising receptors were also developed and will be used to simulate trajectories of signaling molecules in the micro-environment and characterize autocrine and paracrine cell communication and signal transduction.

Electronic Structure Calculation of Permanent Magnets using the KKR Green's Function Method

NASA Astrophysics Data System (ADS)

Doi, Shotaro; Akai, Hisazumi

2014-03-01

Electronic structure and magnetic properties of permanent magnetic materials, especially Nd2Fe14B, are investigated theoretically using the KKR Green's function method. Important physical quantities in magnetism, such as magnetic moment, Curie temperature, and anisotropy constant, which are obtained from electronics structure calculations in both cases of atomic-sphere-approximation and full-potential treatment, are compared with past band structure calculations and experiments. The site preference of heavy rare-earth impurities are also evaluated through the calculation of formation energy with the use of coherent potential approximations. Further, the development of electronic structure calculation code using the screened KKR for large super-cells, which is aimed at studying the electronic structure of realistic microstructures (e.g. grain boundary phase), is introduced with some test calculations.

Variable Complexity Structural Optimization of Shells

NASA Technical Reports Server (NTRS)

Haftka, Raphael T.; Venkataraman, Satchi

1999-01-01

Structural designers today face both opportunities and challenges in a vast array of available analysis and optimization programs. Some programs such as NASTRAN, are very general, permitting the designer to model any structure, to any degree of accuracy, but often at a higher computational cost. Additionally, such general procedures often do not allow easy implementation of all constraints of interest to the designer. Other programs, based on algebraic expressions used by designers one generation ago, have limited applicability for general structures with modem materials. However, when applicable, they provide easy understanding of design decisions trade-off. Finally, designers can also use specialized programs suitable for designing efficiently a subset of structural problems. For example, PASCO and PANDA2 are panel design codes, which calculate response and estimate failure much more efficiently than general-purpose codes, but are narrowly applicable in terms of geometry and loading. Therefore, the problem of optimizing structures based on simultaneous use of several models and computer programs is a subject of considerable interest. The problem of using several levels of models in optimization has been dubbed variable complexity modeling. Work under NASA grant NAG1-2110 has been concerned with the development of variable complexity modeling strategies with special emphasis on response surface techniques. In addition, several modeling issues for the design of shells of revolution were studied.

Variable Complexity Structural Optimization of Shells

NASA Technical Reports Server (NTRS)

Haftka, Raphael T.; Venkataraman, Satchi

1998-01-01

Structural designers today face both opportunities and challenges in a vast array of available analysis and optimization programs. Some programs such as NASTRAN, are very general, permitting the designer to model any structure, to any degree of accuracy, but often at a higher computational cost. Additionally, such general procedures often do not allow easy implementation of all constraints of interest to the designer. Other programs, based on algebraic expressions used by designers one generation ago, have limited applicability for general structures with modem materials. However, when applicable, they provide easy understanding of design decisions trade-off. Finally, designers can also use specialized programs suitable for designing efficiently a subset of structural problems. For example, PASCO and PANDA2 are panel design codes, which calculate response and estimate failure much more efficiently than general-purpose codes, but are narrowly applicable in terms of geometry and loading. Therefore, the problem of optimizing structures based on simultaneous use of several models and computer programs is a subject of considerable interest. The problem of using several levels of models in optimization has been dubbed variable complexity modeling. Work under NASA grant NAG1-1808 has been concerned with the development of variable complexity modeling strategies with special emphasis on response surface techniques. In addition several modeling issues for the design of shells of revolution were studied.

The first principle study of Ni{sub 2}ScGa and Ni{sub 2}TiGa

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

Özduran, Mustafa; Turgut, Kemal; Arikan, Nihat

2014-10-06

We computed the electronic structure, elastic moduli, vibrational properties, and Ni{sub 2}TiGa and Ni{sub 2}ScGa alloys in the cubic L2{sub 1} structure. The obtained equilibrium lattice constants of these alloys are in good agreement with available data. In cubic systems, there are three independent elastic constants, namely C{sub 11}, C{sub 12} and C{sub 44}. We calculated elastic constants in L2{sub 1} structure for Ni{sub 2}TiGa and Ni{sub 2}ScGa using the energy-strain method. The electronic band structure, total and partial density of states for these alloys were investigated within density functional theory using the plane-wave pseudopotential method implemented in Quantum-Espresso programmore » package. From band structure, total and projected density of states, we observed metallic characters of these compounds. The electronic calculation indicate that the predominant contributions of the density of states at Fermi level come from the Ni 3d states and Sc 3d states for Ni{sub 2}TiGa, Ni 3d states and Sc 3d states for Ni{sub 2}ScGa. The computed density of states at Fermi energy are 2.22 states/eV Cell for Ni{sub 2}TiGa, 0.76 states/eV Cell for Ni{sub 2}ScGa. The vibrational properties were obtained using a linear response in the framework at the density functional perturbation theory. For the alloys, the results show that the L2{sub 1} phase is unstable since the phonon calculations have imagine modes.« less

Rockfall vulnerability assessment for masonry buildings

NASA Astrophysics Data System (ADS)

Mavrouli, Olga

2015-04-01

The methodologies for the quantitative risk assessment vary in function of the application scale and the available data. For fragmental rockfalls, risk calculation requires data for the expected damage of the exposed elements due to potential rock block impacts with a range of trajectories, magnitudes and intensities. Although the procedures for the quantification of the rock block characteristics in terms of magnitude-frequency relationships are well established, there are few methodologies for the calculation of the vulnerability, and these are usually empirical or judgmental. The response of buildings to rock block impacts using analytical methods has been mainly realised so far for reinforced concrete buildings, and some fragility curves have been calculated with the results, indicating the potential damage for a range of rock block characteristics. Masonry buildings, as a common structural typology in mountainous areas, are in many cases impacted by rock blocks during rockfalls. Their response presents some peculiarities in comparison with reinforced-concrete structures given the non-homogeneity and variability of the compound materials (blocks and mortar), their orthotropy, low strength in tension, the statically indeterminate load-bearing system and the non-monolithic connections. To this purpose, analytical procedures which are specifically adapted to masonry structures should be used for the evaluation of the expected damage due to rock impacts. In this contribution we discuss the application of the analytical approach for the assessment of the expected damage in rockfall prone areas and the simulation assumptions that can be made concerning the materials, geometry, loading and the relevant simplifications. The amount of uncertainties introduced during their analytical simulation is high due to the dispersion of the data for material mechanical properties and the construction techniques and quality and thus a probabilistic assessment is suggested. The random nature of the rockfall as far as it concerns the magnitude and the intensity of the rock blocks can also be introduced using parametric analyses.

Coupled circuit numerical analysis of eddy currents in an open MRI system.

PubMed

Akram, Md Shahadat Hossain; Terada, Yasuhiko; Keiichiro, Ishi; Kose, Katsumi

2014-08-01

We performed a new coupled circuit numerical simulation of eddy currents in an open compact magnetic resonance imaging (MRI) system. Following the coupled circuit approach, the conducting structures were divided into subdomains along the length (or width) and the thickness, and by implementing coupled circuit concepts we have simulated transient responses of eddy currents for subdomains in different locations. We implemented the Eigen matrix technique to solve the network of coupled differential equations to speed up our simulation program. On the other hand, to compute the coupling relations between the biplanar gradient coil and any other conducting structure, we implemented the solid angle form of Ampere's law. We have also calculated the solid angle for three dimensions to compute inductive couplings in any subdomain of the conducting structures. Details of the temporal and spatial distribution of the eddy currents were then implemented in the secondary magnetic field calculation by the Biot-Savart law. In a desktop computer (Programming platform: Wolfram Mathematica 8.0®, Processor: Intel(R) Core(TM)2 Duo E7500 @ 2.93GHz; OS: Windows 7 Professional; Memory (RAM): 4.00GB), it took less than 3min to simulate the entire calculation of eddy currents and fields, and approximately 6min for X-gradient coil. The results are given in the time-space domain for both the direct and the cross-terms of the eddy current magnetic fields generated by the Z-gradient coil. We have also conducted free induction decay (FID) experiments of eddy fields using a nuclear magnetic resonance (NMR) probe to verify our simulation results. The simulation results were found to be in good agreement with the experimental results. In this study we have also conducted simulations for transient and spatial responses of secondary magnetic field induced by X-gradient coil. Our approach is fast and has much less computational complexity than the conventional electromagnetic numerical simulation methods. Copyright © 2014 Elsevier Inc. All rights reserved.

Atomistic simulations of highly conductive molecular transport junctions under realistic conditions

NASA Astrophysics Data System (ADS)

French, William R.; Iacovella, Christopher R.; Rungger, Ivan; Souza, Amaury Melo; Sanvito, Stefano; Cummings, Peter T.

2013-04-01

We report state-of-the-art atomistic simulations combined with high-fidelity conductance calculations to probe structure-conductance relationships in Au-benzenedithiolate (BDT)-Au junctions under elongation. Our results demonstrate that large increases in conductance are associated with the formation of monatomic chains (MACs) of Au atoms directly connected to BDT. An analysis of the electronic structure of the simulated junctions reveals that enhancement in the s-like states in Au MACs causes the increases in conductance. Other structures also result in increased conductance but are too short-lived to be detected in experiment, while MACs remain stable for long simulation times. Examinations of thermally evolved junctions with and without MACs show negligible overlap between conductance histograms, indicating that the increase in conductance is related to this unique structural change and not thermal fluctuation. These results, which provide an excellent explanation for a recently observed anomalous experimental result [Bruot et al., Nat. Nanotechnol., 2012, 7, 35-40], should aid in the development of mechanically responsive molecular electronic devices.We report state-of-the-art atomistic simulations combined with high-fidelity conductance calculations to probe structure-conductance relationships in Au-benzenedithiolate (BDT)-Au junctions under elongation. Our results demonstrate that large increases in conductance are associated with the formation of monatomic chains (MACs) of Au atoms directly connected to BDT. An analysis of the electronic structure of the simulated junctions reveals that enhancement in the s-like states in Au MACs causes the increases in conductance. Other structures also result in increased conductance but are too short-lived to be detected in experiment, while MACs remain stable for long simulation times. Examinations of thermally evolved junctions with and without MACs show negligible overlap between conductance histograms, indicating that the increase in conductance is related to this unique structural change and not thermal fluctuation. These results, which provide an excellent explanation for a recently observed anomalous experimental result [Bruot et al., Nat. Nanotechnol., 2012, 7, 35-40], should aid in the development of mechanically responsive molecular electronic devices. Electronic supplementary information (ESI) available. See DOI: 10.1039/c3nr00459g

Multidisciplinary Approach to Aerospike Nozzle Design

NASA Technical Reports Server (NTRS)

Korte, J. J.; Salas, A. O.; Dunn, H. J.; Alexandrov, N. M.; Follett, W. W.; Orient, G. E.; Hadid, A. H.

1997-01-01

A model of a linear aerospike rocket nozzle that consists of coupled aerodynamic and structural analyses has been developed. A nonlinear computational fluid dynamics code is used to calculate the aerodynamic thrust, and a three-dimensional finite-element model is used to determine the structural response and weight. The model will be used to demonstrate multidisciplinary design optimization (MDO) capabilities for relevant engine concepts, assess performance of various MDO approaches, and provide a guide for future application development. In this study, the MDO problem is formulated using the multidisciplinary feasible (MDF) strategy. The results for the MDF formulation are presented with comparisons against separate aerodynamic and structural optimized designs. Significant improvements are demonstrated by using a multidisciplinary approach in comparison with the single-discipline design strategy.

WIPP conceptual design report. Addendum A. Design calculations for Waste Isolation Pilot Plant (WIPP)

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

Not Available

1977-04-01

The design calculations for the Waste Isolation Pilot Plant (WIPP) are presented. The following categories are discussed: general nuclear calculations; radwaste calculations; structural calculations; mechanical calculations; civil calculations; electrical calculations; TRU waste surface facility time and motion analysis; shaft sinking procedures; hoist time and motion studies; mining system analysis; mine ventilation calculations; mine structural analysis; and miscellaneous underground calculations.

Spin-lattice relaxation-rate anomaly at structural phase transitions

NASA Astrophysics Data System (ADS)

Levanyuk, A. P.; Minyukov, S. A.; Etrillard, J.; Toudic, B.

1997-12-01

The theory of spin-lattice relaxation (SLR)-rate anomaly at structural phase transitions proposed about 30 years ago is reconsidered taking into account that knowledge about the relevant lattice response functions has changed considerably. We use both the results of previous authors and perform original calculations of the response functions when it is necessary. We consider displacive systems and use the perturbation theory to treat the lattice anharmonicities in a broad temperature region whenever possible. Some comments about the order-disorder systems are made as well. The possibility of linear coupling of the order parameter and the resonance frequency is always assumed. It is found that in the symmetrical phase the anomaly is due to the one-phonon processes, the anomalous part being proportional to either (T-Tc)-1 or (T-Tc)-1/2 depending on some condition on the soft-mode dispersion. In both cases the value of the SLR rate at the boundary of applicabity of the theory (close to the phase transition) is estimated to be 102-103 times more than the typical value of the SLR rate in an ideal crystal. An essential specific feature of the nonsymmetrical phase is appearance of third-order anharmonicities that are well known to lead to a low-frequency dispersion of the order-parameter damping constant. We have found that this constant exhibits, in addition, a strong wave-vector dispersion, so that the damping constant determing the SLR rate is quite different from that at zero wave vector. In the case of two-component order parameter the damping constant for the component with nonzero equilibrium value is different from that for the other component, the difference is of the same order of magnitude as the damping constants themselves. In the case of the incommensurate phase a part of the mentioned third-order anharmonicity is responsible for longitudinal-transversal interaction that is well known to influence the static longitudinal response function. We calculate as well the dynamic response function to find that for the SLR calculations the imaginary part is of main importance. Due to this interaction the longitudinal SLR rate acquires a dependence on the Larmor frequency. This dependence is however, fairly weak: a logarithmic one. The implications of the obtained results for interpretation of the experimental data on SLR in incommensurate phase are discussed as well.

Electronic structure of metals and semiconductors: bulk, surface, and interface properties

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

Louie, S.G.S.

1976-09-01

A theoretical study of the electronic structure of various metals and semiconductors is presented with the emphasis on understanding the properties of these materials when they are subjected to extreme conditions and in various different configurations. Among the bulk systems studied, the properties of cesium under high pressure are discussed in terms of the electronic structure calculated at various cell volumes using the pseudopotential method. Local fields or umklapp processes in semiconductors are studied within the random phase approximation (RPA). Specifically the dielectric response matrix epsilon/sub GG'/ (q = 0,omega) is evaluated numerically to determine the effects of local-field correctionsmore » in the optical spectrum of Si. Also, some comments on the excitonic mechanism of superconductivity are presented and the role of local fields is discussed. The pseudo-potential method is next extended to calculate the electronic structure of a transition metal Nb. The calculation is performed self-consistently with the use of a non-local ionic potential determined from atomic spectra. Finally the theory of the superconducting transition temperature T/sub c/ is discussed in the strong-coupling formulation of the BCS theory. The Eliashberg equations in the Matsubara representation are solved analytically and a general T/sub c/ equation is obtained. A new method is developed using pseudopotentials in a self-consistent manner to describe non-periodic systems. The method is applicable to localized configurations such as molecules, surfaces, impurities, vacancies, finite chains of atoms, adsorbates, and solid interfaces. Specific applications to surfaces, metal-semiconductor interfaces and vacancies are presented.« less

Energetics of Endotoxin Recognition in the Toll-Like Receptor 4 Innate Immune Response.

PubMed

Paramo, Teresa; Tomasio, Susana M; Irvine, Kate L; Bryant, Clare E; Bond, Peter J

2015-12-09

Bacterial outer membrane lipopolysaccharide (LPS) potently stimulates the mammalian innate immune system, and can lead to sepsis, the primary cause of death from infections. LPS is sensed by Toll-like receptor 4 (TLR4) in complex with its lipid-binding coreceptor MD-2, but subtle structural variations in LPS can profoundly modulate the response. To better understand the mechanism of LPS-induced stimulation and bacterial evasion, we have calculated the binding affinity to MD-2 of agonistic and antagonistic LPS variants including lipid A, lipid IVa, and synthetic antagonist Eritoran, and provide evidence that the coreceptor is a molecular switch that undergoes ligand-induced conformational changes to appropriately activate or inhibit the receptor complex. The plasticity of the coreceptor binding cavity is shown to be essential for distinguishing between ligands, whilst similar calculations for a model bacterial LPS bilayer reveal the "membrane-like" nature of the protein cavity. The ability to predict the activity of LPS variants should facilitate the rational design of TLR4 therapeutics.

Energetics of Endotoxin Recognition in the Toll-Like Receptor 4 Innate Immune Response

PubMed Central

Paramo, Teresa; Tomasio, Susana M.; Irvine, Kate L.; Bryant, Clare E.; Bond, Peter J.

2015-01-01

Bacterial outer membrane lipopolysaccharide (LPS) potently stimulates the mammalian innate immune system, and can lead to sepsis, the primary cause of death from infections. LPS is sensed by Toll-like receptor 4 (TLR4) in complex with its lipid-binding coreceptor MD-2, but subtle structural variations in LPS can profoundly modulate the response. To better understand the mechanism of LPS-induced stimulation and bacterial evasion, we have calculated the binding affinity to MD-2 of agonistic and antagonistic LPS variants including lipid A, lipid IVa, and synthetic antagonist Eritoran, and provide evidence that the coreceptor is a molecular switch that undergoes ligand-induced conformational changes to appropriately activate or inhibit the receptor complex. The plasticity of the coreceptor binding cavity is shown to be essential for distinguishing between ligands, whilst similar calculations for a model bacterial LPS bilayer reveal the “membrane-like” nature of the protein cavity. The ability to predict the activity of LPS variants should facilitate the rational design of TLR4 therapeutics. PMID:26647780

Differential equation based method for accurate approximations in optimization

NASA Technical Reports Server (NTRS)

Pritchard, Jocelyn I.; Adelman, Howard M.

1990-01-01

This paper describes a method to efficiently and accurately approximate the effect of design changes on structural response. The key to this new method is to interpret sensitivity equations as differential equations that may be solved explicitly for closed form approximations, hence, the method is denoted the Differential Equation Based (DEB) method. Approximations were developed for vibration frequencies, mode shapes and static displacements. The DEB approximation method was applied to a cantilever beam and results compared with the commonly-used linear Taylor series approximations and exact solutions. The test calculations involved perturbing the height, width, cross-sectional area, tip mass, and bending inertia of the beam. The DEB method proved to be very accurate, and in msot cases, was more accurate than the linear Taylor series approximation. The method is applicable to simultaneous perturbation of several design variables. Also, the approximations may be used to calculate other system response quantities. For example, the approximations for displacement are used to approximate bending stresses.

Differential equation based method for accurate approximations in optimization

NASA Technical Reports Server (NTRS)

Pritchard, Jocelyn I.; Adelman, Howard M.

1990-01-01

A method to efficiently and accurately approximate the effect of design changes on structural response is described. The key to this method is to interpret sensitivity equations as differential equations that may be solved explicitly for closed form approximations, hence, the method is denoted the Differential Equation Based (DEB) method. Approximations were developed for vibration frequencies, mode shapes and static displacements. The DEB approximation method was applied to a cantilever beam and results compared with the commonly-used linear Taylor series approximations and exact solutions. The test calculations involved perturbing the height, width, cross-sectional area, tip mass, and bending inertia of the beam. The DEB method proved to be very accurate, and in most cases, was more accurate than the linear Taylor series approximation. The method is applicable to simultaneous perturbation of several design variables. Also, the approximations may be used to calculate other system response quantities. For example, the approximations for displacements are used to approximate bending stresses.

Optical and Transport Properties of Organic Molecules: Methods and Applications

NASA Astrophysics Data System (ADS)

Strubbe, David Alan

Organic molecules are versatile and tunable building blocks for technology, in nanoscale and bulk devices. In this dissertation, I will consider some important applications for organic molecules involving optical and transport properties, and develop methods and software appropriate for theoretical calculations of these properties. Specifically, we will consider second-harmonic generation, a nonlinear optical process; photoisomerization, in which absorption of light leads to mechanical motion; charge transport in junctions formed of single molecules; and optical excitations in pentacene, an organic semiconductor with applications in photovoltaics, optoelectronics, and flexible electronics. In the Introduction (Chapter 1), I will give an overview of some phenomenology about organic molecules and these application areas, and discuss the basics of the theoretical methodology I will use: density-functional theory (DFT), time-dependent density-functional theory (TDDFT), and many-body perturbation theory based on the GW approximation. In the subsequent chapters, I will further discuss, develop, and apply this methodology. 2. I will give a pedagogical derivation of the methods for calculating response properties in TDDFT, with particular focus on the Sternheimer equation, as will be used in subsequent chapters. I will review the many different response properties that can be calculated (dynamic and static) and the appropriate perturbations used to calculate them. 3. Standard techniques for calculating response use either integer occupations (as appropriate for a system with an energy gap) or fractional occupations due to a smearing function, used to improve convergence for metallic systems. I will present a generalization which can be used to compute response for a system with arbitrary fractional occupations. 4. Chloroform (CHCl3) is a small molecule commonly used as a solvent in measurements of nonlinear optics. I computed its hyperpolarizability for second-harmonic generation with TDDFT with a real-space grid, finding good agreement with calculations using localized bases and with experimental measurements, and that the response is very long-ranged in space. 5. N C 60 is an endohedral fullerene, a sphere of carbon containing a single N atom inside, which is weakly coupled electronically. I show with TDDFT calculations that a laser pulse can excite the vibrational mode of this N atom, transiently turning on and off the system's ability to undergo second-harmonic generation. The calculated susceptibility is as large as some commercially used frequency-doubling materials. 6. A crucial question in understanding experimental measurements of nonlinear optics and their relation to device performance is the effect of the solution environment on the properties of the isolated molecules. I will consider possible explanations for the large enhancement of the hyperpolarizability of chloroform in solution, demonstrate an ab initio method of calculating electrostatic effects with local-field factors, and derive the equations necessary for a full calculation of liquid chloroform. 7. Many-body perturbation theory, in the GW approximation for quasiparticle band-structure and Bethe-Salpeter equation for optical properties, is a powerful method for calculations in solids, nanostructures, and molecules. The BerkeleyGW code is a freely available implementation of this methodology which has been extensively tested and efficiently parallelized for use on large systems. 8. Molecular junctions, in which a single molecule is contacted to two metallic leads, are interesting systems for studying nanoscale transport. I will present a method called DFT+Sigma which approximates many-body perturbation theory to enable accurate and efficient calculations of the conductance of these systems. 9. Azobenzene is a molecule with the unusual property that it can switch reversible between two different geometries, cis and trans, upon absorption of light. I have calculated the structures of these two forms when absorbed on the Au(111) surface, to understand scanning tunneling microscope studies and elucidate the switching mechanism on the surface. I have also calculated the conductance of the two forms in a molecular junction. 10. The Seebeck and Peltier thermoelectric effects can interconvert electricity and heat, and are parametrized by the Seebeck coefficient. Standard methods in quantum transport for computing this quantity are problematic numerically. I will show this fact in a simple model and derive a more robust and efficient approach. 11. Pentacene is an organic semiconductor which shows exciton self-trapping in its optical spectra. I will present a method for calculation of excited-state forces with the Bethe-Salpeter equation that can be applied to study the geometrical relaxation that occurs upon absorption of light by pentacene.

Coupled macrospins: Mode dynamics in symmetric and asymmetric vertices

NASA Astrophysics Data System (ADS)

Bang, Wonbae; Jungfleisch, Matthias B.; Montoncello, Federico; Farmer, Barry W.; Lapa, Pavel N.; Hoffmann, Axel; Giovannini, Loris; De Long, Lance E.; Ketterson, John B.

2018-05-01

We report the microwave response of symmetric and asymmetric threefold clusters with nearly contacting segments that can serve as the node in a Kagome artificial spin ice lattice. The structures are patterned on a coplanar waveguide and consist of elongated and nearly-contacting ellipses with uniform thickness. Branches of the ferromagnetic resonance spectra display mode softening that correlates well with the calculations, whereas agreement between the measured and simulated static magnetization is more qualitative.

Analysis of seismic stability of large-sized tank VST-20000 with software package ANSYS

NASA Astrophysics Data System (ADS)

Tarasenko, A. A.; Chepur, P. V.; Gruchenkova, A. A.

2018-05-01

The work is devoted to the study of seismic stability of vertical steel tank VST-20000 with due consideration of the system response “foundation-tank-liquid”, conducted on the basis of the finite element method, modal analysis and linear spectral theory. The calculations are performed for the tank model with a high degree of detailing of metallic structures: shells, a fixed roof, a bottom, a reinforcing ring.

Coupled macrospins: Mode dynamics in symmetric and asymmetric vertices

DOE PAGES

Bang, Wonbae; Jungfleisch, Matthias B.; Montoncello, Federico; ...

2017-12-29

We report the microwave response of symmetric and asymmetric threefold clusters with nearly contacting segments that can serve as the node in a Kagome artificial spin ice lattice. The structures are patterned on a coplanar waveguide and consist of elongated and nearly-contacting ellipses with uniform thickness. Branches of the ferromagnetic resonance spectra display mode softening that correlates well with the calculations, whereas agreement between the measured and simulated static magnetization is more qualitative.

Stabilizing the boat conformation of cyclohexane rings

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

Dasgupta, S.; Goddard, W.A. III; Moldowan, J.M.

1995-06-21

In calculating the energetics for various conformers of the A, B, and C series of hopanoid hydrocarbons present in mature oil reservoirs, we find that the B series prefers the boat conformation (by 1.3-2.5 kcal/mol) for the D cyclohexane ring. We analyze the structural elements responsible for stabilizing this boat conformation, identify the key features, and illustrate how one might stabilize boat conformations of other systems. 5 refs., 3 figs., 2 tabs.

Flap-Lag-Torsion Stability in Forward Flight

NASA Technical Reports Server (NTRS)

Panda, B.; Chopra, I.

1985-01-01

An aeroelastic stability of three-degree flap-lag-torsion blade in forward flight is examined. Quasisteady aerodynamics with a dynamic inflow model is used. The nonlinear time dependent periodic blade response is calculated using an iterative procedure based on Floquet theory. The periodic perturbation equations are solved for stability using Floquet transition matrix theory as well as constant coefficient approximation in the fixed reference frame. Results are presented for both stiff-inplane and soft-inplane blade configurations. The effects of several parameters on blade stability are examined, including structural coupling, pitch-flap and pitch-lag coupling, torsion stiffness, steady inflow distribution, dynamic inflow, blade response solution and constant coefficient approximation.

Converting conformational changes to electrostatic energy in molecular motors: The energetics of ATP synthase.

PubMed

Strajbl, Marek; Shurki, Avital; Warshel, Arieh

2003-12-09

F1-ATPase is the catalytic component of the ATP synthase molecular machine responsible for most of the uphill synthesis of ATP in living systems. The enormous advances in biochemical and structural studies of this machine provide an opportunity for detailed understanding of the nature of its rotary mechanism. However, further quantitative progress in this direction requires development of reliable ways of translating the observed structural changes to the corresponding energies. This requirement is particularly challenging because we are dealing with a large system that couples major structural changes with a chemical process. The present work provides such a structure-function correlation by using the linear response approximation to describe the rotary mechanism. This approach allows one to evaluate the energy of transitions between different conformational states by considering only the changes in the corresponding electrostatic energies of the ligands. The relevant energetics are also obtained by calculating the linear response approximation-based free energies of transferring the ligands from water to the different sites of F1-ATPase in their different conformational states. We also use the empirical valence bond approach to evaluate the actual free-energy profile for the ATP synthesis in the different conformational states of the system. Integrating the information from the different approaches provides a semiquantitative structure-function correlation for F1-ATPase. It is found that the conformational changes are converted to changes in the electrostatic interaction between the protein and its ligands, which drives the ATP synthesis.

Vibration suppression using a proofmass actuator operating in stroke/force saturation

NASA Technical Reports Server (NTRS)

Lindner, D. K.; Celano, T. P.; Ide, E. N.

1991-01-01

The design of the control-loop structure for a feedback control system which contains a proofmass actuator for suppressing vibration is discussed. The loop structure is composed of inner control loops, which determine the frequency of the actuator and which are directly related to the actuator and the outer loops which add damping to the structure. When the frequency response of the actuator is matched to the stroke/force saturation curve, the actuator is most effective in the vibration suppression loops, and, since the stroke/force saturation curve is characterized by the stroke length, the mass of the proofmass, and the maximum current delivered by the motor electronics, the size of the actuator can be easily determined. The results of the loop-structure model calculations are verified by examining linear DC motors as proofmass actuators for the Mast in NASA's Control of Flexible Structures program.

Progressive Failure Analysis Methodology for Laminated Composite Structures

NASA Technical Reports Server (NTRS)

Sleight, David W.

1999-01-01

A progressive failure analysis method has been developed for predicting the failure of laminated composite structures under geometrically nonlinear deformations. The progressive failure analysis uses C(exp 1) shell elements based on classical lamination theory to calculate the in-plane stresses. Several failure criteria, including the maximum strain criterion, Hashin's criterion, and Christensen's criterion, are used to predict the failure mechanisms and several options are available to degrade the material properties after failures. The progressive failure analysis method is implemented in the COMET finite element analysis code and can predict the damage and response of laminated composite structures from initial loading to final failure. The different failure criteria and material degradation methods are compared and assessed by performing analyses of several laminated composite structures. Results from the progressive failure method indicate good correlation with the existing test data except in structural applications where interlaminar stresses are important which may cause failure mechanisms such as debonding or delaminations.

Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional

NASA Astrophysics Data System (ADS)

Filatov, Michael; Cremer, Dieter

2005-09-01

It is demonstrated that the LYP correlation functional is not suited to be used for the calculation of electron spin resonance hyperfine structure (HFS) constants, nuclear magnetic resonance spin-spin coupling constants, magnetic, shieldings and other properties that require a balanced account of opposite- and equal-spin correlation, especially in the core region. In the case of the HFS constants of alkali atoms, LYP exaggerates opposite-spin correlation effects thus invoking too strong in-out correlation effects, an exaggerated spin-polarization pattern in the core shells of the atoms, and, consequently, too large HFS constants. Any correlation functional that provides a balanced account of opposite- and equal-spin correlation leads to improved HFS constants, which is proven by comparing results obtained with the LYP and the PW91 correlation functional. It is suggested that specific response properties are calculated with the PW91 rather than the LYP correlation functional.

Excitation of propagating magnetization waves by microstrip antennas

NASA Astrophysics Data System (ADS)

Dmitriev, V. F.; Kalinikos, B. A.

1988-11-01

We discuss the self-consistent theory of excitation of dipole-exchange magnetization waves by microstrip antennas in a metal-dielectric-ferrite-dielectric-metal stratified structure, magnetized under an arbitrary angle to the surface. Spin-wave Green's functions are derived, describing the response of the spin-system to a spatially inhomogeneous varying magnetic field. The radiative resistance of microstrip antenna is calculated. In this case the distribution of surface current density in the antenna is found on the basis of the analytic solution of a singular integral equation. The nature of the effect of metallic screens and redistributed surface current densities in the antenna on the frequency dependence of the resistive radiation is investigated. Approximate relations are obtained, convenient for practical calculations of radiative resistance of microstrip antennas both in a free and in a screened ferromagnetic film. The theoretical calculations are verified by data of experiments carried out on monocrystalline films of iron-yttrium garnet.

Ab initio simulations of molten Ni alloys

NASA Astrophysics Data System (ADS)

Woodward, Christopher; Asta, Mark; Trinkle, Dallas R.; Lill, James; Angioletti-Uberti, Stefano

2010-06-01

Convective instabilities responsible for misoriented grains in directionally solidified turbine airfoils are produced by variations in liquid-metal density with composition and temperature across the solidification zone. Here, fundamental properties of molten Ni-based alloys, required for modeling these instabilities, are calculated using ab initio molecular dynamics simulations. Equations of state are derived from constant number-volume-temperature ensembles at 1830 and 1750 K for elemental, binary (Ni-X, X=Al, W, Re, and Ta) and ternary (Ni-Al-X, X=W, Re, and Ta) Ni alloys. Calculated molar volumes agree to within 0.6%-1.8% of available measurements. Predictions are used to investigate the range of accuracy of a parameterization of molar volumes with composition and temperature based on measurements of binary alloys. Structural analysis reveals a pronounced tendency for icosahedral short-range order for Ni-W and Ni-Re alloys and the calculations provide estimates of diffusion rates and their dependence on compositions and temperature.

The properties of electromagnetic responses and optical modulation in terahertz metamaterials

NASA Astrophysics Data System (ADS)

Chen, Wei; Shi, Yulei; Wang, Wei; Zhou, Qingli; Zhang, Cunlin

2016-11-01

Metamaterials with subwavelength structural features show unique electromagnetic responses that are unattainable with natural materials. Recently, the research on these artificial materials has been pushed forward to the terahertz (THz) region because of potential applications in biological fingerprinting, security imaging, and high frequency magnetic and electric resonant devices. Furthermore, active control of their properties could further facilitate and open up new applications in terms of modulation and switching. In our work, we will first present our studies of dipole arrays at terahertz frequencies. Then in experimental and theoretical studies of terahertz subwavelength L-shaped structure, we proposed an unusual-mode current resonance responsible for low-frequency characteristic dip in transmission spectra. Comparing spectral properties of our designed simplified structures with that of split-ring resonators, we attribute this unusual mode to the resonance coupling and splitting under the broken symmetry of the structure. Finally, we use optical pump-terahertz probe method to investigate the spectral and dynamic behaviour of optical modulation in the split-ring resonators. We have observed the blue-shift and band broadening in the spectral changes of transmission under optical excitation at different delay times. The calculated surface currents using finite difference time domain simulation are presented to characterize these resonances, and the blue-shift can be explained by the changed refractive index and conductivity in the photoexcited semiconductor substrate.

Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

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

Dabhi, Shweta D.; Gupta, Sanjay D.; Jha, Prafulla K., E-mail: prafullaj@yahoo.com

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in themore » dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.« less

Structure Evolution of Graphene Oxide during Thermally Driven Phase Transformation: Is the Oxygen Content Really Preserved?

PubMed Central

Sun, Pengzhan; Wang, Yanlei; Liu, He; Wang, Kunlin; Wu, Dehai; Xu, Zhiping; Zhu, Hongwei

2014-01-01

A mild annealing procedure was recently proposed for the scalable enhancement of graphene oxide (GO) properties with the oxygen content preserved, which was demonstrated to be attributed to the thermally driven phase separation. In this work, the structure evolution of GO with mild annealing is closely investigated. It reveals that in addition to phase separation, the transformation of oxygen functionalities also occurs, which leads to the slight reduction of GO membranes and furthers the enhancement of GO properties. These results are further supported by the density functional theory based calculations. The results also show that the amount of chemically bonded oxygen atoms on graphene decreases gradually and we propose that the strongly physisorbed oxygen species constrained in the holes and vacancies on GO lattice might be responsible for the preserved oxygen content during the mild annealing procedure. The present experimental results and calculations indicate that both the diffusion and transformation of oxygen functional groups might play important roles in the scalable enhancement of GO properties. PMID:25372142

Exploration of sensing of nitrogen dioxide and ozone molecules using novel TiO2/Stanene heterostructures employing DFT calculations

NASA Astrophysics Data System (ADS)

Abbasi, Amirali; Sardroodi, Jaber Jahanbin

2018-06-01

Based on the density functional theory (DFT) calculations, we explored the sensing capabilities and electronic structures of TiO2/Stanene heterostructures as novel and highly efficient materials for detection of toxic NO2 and O3 molecules in the environment. Studied gas molecules were positioned at different sites and orientations towards the nanocomposite, and the adsorption process was examined based on the most stable structures. We found that both of these molecules are chemically adsorbed on the TiO2/Stanene heterostructures. The calculations of the adsorption energy indicate that the fivefold coordinated titanium sites of the TiO2/Stanene are the most stable sites for the adsorption of NO2 and O3 molecules. The side oxygen atoms of the gas molecules were found to be chemically bonded to these titanium atoms. The adsorption of gas molecules is an exothermic process, and the adsorption on the pristine nanocomposite is more favorable in energy than that on the nitrogen-doped nanocomposite. The effects of van der Waals interactions were taken into account, which indicate the adsorption energies were increased for the most sable configurations. The gas sensing response and charge transfers were analyzed in detail. The pristine nanocomposites have better sensing response than the doped ones. The spin density distribution plots indicate that the magnetization was mainly located over the adsorbed gas molecules. Mulliken charge analysis reveals that both NO2 and O3 molecules behave as charge acceptors, as evidenced by the accumulation of electronic charges on the adsorbed molecules predicted by charge density difference calculations. Our DFT results provide a theoretical basis for an innovative gas sensor system designed from a sensitive TiO2/Stanene heterostructures for efficient detection of harmful air pollutants such as NO2 and O3.

Three-dimensional magnetotelluric inversion including topography using deformed hexahedral edge finite elements, direct solvers and data space Gauss-Newton, parallelized on SMP computers

NASA Astrophysics Data System (ADS)

Kordy, M. A.; Wannamaker, P. E.; Maris, V.; Cherkaev, E.; Hill, G. J.

2014-12-01

We have developed an algorithm for 3D simulation and inversion of magnetotelluric (MT) responses using deformable hexahedral finite elements that permits incorporation of topography. Direct solvers parallelized on symmetric multiprocessor (SMP), single-chassis workstations with large RAM are used for the forward solution, parameter jacobians, and model update. The forward simulator, jacobians calculations, as well as synthetic and real data inversion are presented. We use first-order edge elements to represent the secondary electric field (E), yielding accuracy O(h) for E and its curl (magnetic field). For very low frequency or small material admittivity, the E-field requires divergence correction. Using Hodge decomposition, correction may be applied after the forward solution is calculated. It allows accurate E-field solutions in dielectric air. The system matrix factorization is computed using the MUMPS library, which shows moderately good scalability through 12 processor cores but limited gains beyond that. The factored matrix is used to calculate the forward response as well as the jacobians of field and MT responses using the reciprocity theorem. Comparison with other codes demonstrates accuracy of our forward calculations. We consider a popular conductive/resistive double brick structure and several topographic models. In particular, the ability of finite elements to represent smooth topographic slopes permits accurate simulation of refraction of electromagnetic waves normal to the slopes at high frequencies. Run time tests indicate that for meshes as large as 150x150x60 elements, MT forward response and jacobians can be calculated in ~2.5 hours per frequency. For inversion, we implemented data space Gauss-Newton method, which offers reduction in memory requirement and a significant speedup of the parameter step versus model space approach. For dense matrix operations we use tiling approach of PLASMA library, which shows very good scalability. In synthetic inversions we examine the importance of including the topography in the inversion and we test different regularization schemes using weighted second norm of model gradient as well as inverting for a static distortion matrix following Miensopust/Avdeeva approach. We also apply our algorithm to invert MT data collected at Mt St Helens.

Bird diversity along a gradient of fragmented habitats of the Cerrado.

PubMed

Jesus, Shayana DE; Pedro, Wagner A; Bispo, Arthur A

2018-01-01

Understanding the factors that affect biodiversity is of central interest to ecology, and essential to species conservation and ecosystems management. We sampled bird communities in 17 forest fragments in the Cerrado biome, the Central-West region of Brazil. We aimed to know the communities structure pattern and the influence of geographical distance and environmental variables on them, along a gradient of fragmented habitats at both local and landscape scales. Eight structural variables of the fragments served as an environmental distance measurement at the local scale while five metrics served as an environmental distance measurement at the landscape scale. Species presence-absence data were used to calculate the dissimilarity index. Beta diversity was calculated using three indices (βsim, βnes and βsor), representing the spatial species turnover, nestedness and total beta diversity, respectively. Spatial species turnover was the predominant pattern in the structure of the communities. Variations in beta diversity were explained only by the environmental variables of the landscape with spatial configuration being more important than the composition. This fact indicates that, in Cerrado of Goiás avian communities structure, deterministic ecological processes associated to differences in species responses to landscape fragmentation are more important than stochastic processes driven by species dispersal.

A Theoretical Study of Love Wave Sensors Based on ZnO–Glass Layered Structures for Application to Liquid Environments

PubMed Central

Caliendo, Cinzia; Hamidullah, Muhammad

2016-01-01

The propagation of surface acoustic Love modes along ZnO/glass-based structures was modeled and analysed with the goal of designing a sensor able to detect changes in the environmental parameters, such as liquid viscosity changes and minute amounts of mass supported in the viscous liquid medium. Love mode propagation was modeled by numerically solving the system of coupled electro-mechanical field equations and Navier–Stokes equations. The phase and group velocities and the attenuation of the acoustic wave propagating along the 30° tilted c-axis ZnO/glass structure contacting a viscous non-conductive liquid were calculated for different ZnO guiding layer thicknesses, added mass thicknesses, and liquid viscosity and density. The three sensor responses, i.e., the wave phase and group velocity, and attenuation changes are calculated for different environmental parameters and related to the sensor velocity and attenuation sensitivities. The resulted sensitivities to liquid viscosity and added mass were optimized by adjusting the ZnO guiding layer thickness corresponding to a sensitivity peak. The present analysis is valuable for the manufacture and application of the ZnO-glass structure Love wave sensors for the detection of liquid properties, such as viscosity, density and mass anchored to the sensor surface. PMID:27918419

Light Scattering by Fractal Dust Aggregates. I. Angular Dependence of Scattering

NASA Astrophysics Data System (ADS)

Tazaki, Ryo; Tanaka, Hidekazu; Okuzumi, Satoshi; Kataoka, Akimasa; Nomura, Hideko

2016-06-01

In protoplanetary disks, micron-sized dust grains coagulate to form highly porous dust aggregates. Because the optical properties of these aggregates are not completely understood, it is important to investigate how porous dust aggregates scatter light. In this study, the light scattering properties of porous dust aggregates were calculated using a rigorous method, the T-matrix method, and the results were then compared with those obtained using the Rayleigh-Gans-Debye (RGD) theory and Mie theory with the effective medium approximation (EMT). The RGD theory is applicable to moderately large aggregates made of nearly transparent monomers. This study considered two types of porous dust aggregates—ballistic cluster-cluster agglomerates (BCCAs) and ballistic particle-cluster agglomerates. First, the angular dependence of the scattered intensity was shown to reflect the hierarchical structure of dust aggregates; the large-scale structure of the aggregates is responsible for the intensity at small scattering angles, and their small-scale structure determines the intensity at large scattering angles. Second, it was determined that the EMT underestimates the backward scattering intensity by multiple orders of magnitude, especially in BCCAs, because the EMT averages the structure within the size of the aggregates. It was concluded that the RGD theory is a very useful method for calculating the optical properties of BCCAs.

LIGHT SCATTERING BY FRACTAL DUST AGGREGATES. I. ANGULAR DEPENDENCE OF SCATTERING

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

Tazaki, Ryo; Tanaka, Hidekazu; Okuzumi, Satoshi

2016-06-01

In protoplanetary disks, micron-sized dust grains coagulate to form highly porous dust aggregates. Because the optical properties of these aggregates are not completely understood, it is important to investigate how porous dust aggregates scatter light. In this study, the light scattering properties of porous dust aggregates were calculated using a rigorous method, the T -matrix method, and the results were then compared with those obtained using the Rayleigh–Gans–Debye (RGD) theory and Mie theory with the effective medium approximation (EMT). The RGD theory is applicable to moderately large aggregates made of nearly transparent monomers. This study considered two types of porousmore » dust aggregates—ballistic cluster–cluster agglomerates (BCCAs) and ballistic particle–cluster agglomerates. First, the angular dependence of the scattered intensity was shown to reflect the hierarchical structure of dust aggregates; the large-scale structure of the aggregates is responsible for the intensity at small scattering angles, and their small-scale structure determines the intensity at large scattering angles. Second, it was determined that the EMT underestimates the backward scattering intensity by multiple orders of magnitude, especially in BCCAs, because the EMT averages the structure within the size of the aggregates. It was concluded that the RGD theory is a very useful method for calculating the optical properties of BCCAs.« less

Atomistic modeling of mechanical properties of polycrystalline graphene.

PubMed

Mortazavi, Bohayra; Cuniberti, Gianaurelio

2014-05-30

We performed molecular dynamics (MD) simulations to investigate the mechanical properties of polycrystalline graphene. By constructing molecular models of ultra-fine-grained graphene structures, we studied the effect of different grain sizes of 1-10 nm on the mechanical response of graphene. We found that the elastic modulus and tensile strength of polycrystalline graphene decrease with decreasing grain size. The calculated mechanical proprieties for pristine and polycrystalline graphene sheets are found to be in agreement with experimental results in the literature. Our MD results suggest that the ultra-fine-grained graphene structures can show ultrahigh tensile strength and elastic modulus values that are very close to those of pristine graphene sheets.

Plasticity-mediated collapse and recrystallization in hollow copper nanowires: a molecular dynamics simulation.

PubMed

Dutta, Amlan; Raychaudhuri, Arup Kumar; Saha-Dasgupta, Tanusri

2016-01-01

We study the thermal stability of hollow copper nanowires using molecular dynamics simulation. We find that the plasticity-mediated structural evolution leads to transformation of the initial hollow structure to a solid wire. The process involves three distinct stages, namely, collapse, recrystallization and slow recovery. We calculate the time scales associated with different stages of the evolution process. Our findings suggest a plasticity-mediated mechanism of collapse and recrystallization. This contradicts the prevailing notion of diffusion driven transport of vacancies from the interior to outer surface being responsible for collapse, which would involve much longer time scales as compared to the plasticity-based mechanism.

Impact of plasma response on plasma displacements in DIII-D during application of external 3D perturbations

DOE PAGES

Wingen, Andreas; Ferraro, Nathaniel M.; Shafer, Morgan W.; ...

2014-05-23

The effects of applied non-axisymmetric resonant magnetic perturbations (RMPs) are predicted without and with self-consistent plasma response by modeling of the magnetic field structure and two-fluid MHD simulations, respectively. A synthetic diagnostic is used to simulate soft X-ray (SXR) emission within the steep gradient region of the pedestal, 0.98 > ψ > 0.94. The entire pedestal and edge region is characterized by large changes in plasma rotation and current density. Those parameters are expected to strongly affect the plasma response to RMPs. The M3D-C1 code takes into account this response self-consistently. The plasma response is investigated in detail and usedmore » in the forward modeling of the simulated local SXR emission, within the framework of the synthetic diagnostic. The resulting synthetic emission is compared to measured SXR data. The latter clearly shows helical m = 11 ± 1 displacements around the 11/3 rational surface of sizes up to 5 cm, which change with the poloidal angle. The synthetic emission with plasma response is used to explain the nature of the measured displacements. Different approaches are tested. One approach is based on the magnetic field structure to simulate local emission, which shows additional structures at the separatrix, that are caused by the lobes. Especially without plasma response, almost only separatrix structures are generated while no significant displacements are found further inside. Another approach to model local emission uses the fluid quantities electron density and temperature, as calculated by M3D-C1. Compared to the previous approach, based on the magnetic field structure, the emission simulated by the fluid approach with plasma response shows better agreement with the measured SXR data. To be specific, it has comparable displacements in the steep gradient region and no lobe structures at all. The helical displacements around the 11/3 surface are identified to be directly related to the kink response, caused by non-resonant amplification of various poloidal RMP modes due to plasma response. Regarding the latter, the role of different plasma parameters is investigated, but it appears that the electron rotation plays a key role in the formation of screening and resonant amplification, while the kinking appears to be sensitive to the edge current density. As a result, it is also hypothesised that the strength of the kink response is also correlated to edge-localized-mode (ELM) stability.« less

Demonstration of the Application of Composite Load Spectra (CLS) and Probabilistic Structural Analysis (PSAM) Codes to SSME Heat Exchanger Turnaround Vane

NASA Technical Reports Server (NTRS)

Rajagopal, Kadambi R.; DebChaudhury, Amitabha; Orient, George

2000-01-01

This report describes a probabilistic structural analysis performed to determine the probabilistic structural response under fluctuating random pressure loads for the Space Shuttle Main Engine (SSME) turnaround vane. It uses a newly developed frequency and distance dependent correlation model that has features to model the decay phenomena along the flow and across the flow with the capability to introduce a phase delay. The analytical results are compared using two computer codes SAFER (Spectral Analysis of Finite Element Responses) and NESSUS (Numerical Evaluation of Stochastic Structures Under Stress) and with experimentally observed strain gage data. The computer code NESSUS with an interface to a sub set of Composite Load Spectra (CLS) code is used for the probabilistic analysis. A Fatigue code was used to calculate fatigue damage due to the random pressure excitation. The random variables modeled include engine system primitive variables that influence the operating conditions, convection velocity coefficient, stress concentration factor, structural damping, and thickness of the inner and outer vanes. The need for an appropriate correlation model in addition to magnitude of the PSD is emphasized. The study demonstrates that correlation characteristics even under random pressure loads are capable of causing resonance like effects for some modes. The study identifies the important variables that contribute to structural alternate stress response and drive the fatigue damage for the new design. Since the alternate stress for the new redesign is less than the endurance limit for the material, the damage due high cycle fatigue is negligible.

Computational analysis of sequence selection mechanisms.

PubMed

Meyerguz, Leonid; Grasso, Catherine; Kleinberg, Jon; Elber, Ron

2004-04-01

Mechanisms leading to gene variations are responsible for the diversity of species and are important components of the theory of evolution. One constraint on gene evolution is that of protein foldability; the three-dimensional shapes of proteins must be thermodynamically stable. We explore the impact of this constraint and calculate properties of foldable sequences using 3660 structures from the Protein Data Bank. We seek a selection function that receives sequences as input, and outputs survival probability based on sequence fitness to structure. We compute the number of sequences that match a particular protein structure with energy lower than the native sequence, the density of the number of sequences, the entropy, and the "selection" temperature. The mechanism of structure selection for sequences longer than 200 amino acids is approximately universal. For shorter sequences, it is not. We speculate on concrete evolutionary mechanisms that show this behavior.

UV absorption spectrum and photodissociation channels of the simplest Criegee intermediate (CH2OO).

PubMed

Dawes, Richard; Jiang, Bin; Guo, Hua

2015-01-14

The lowest-lying singlet states of the simplest Criegee intermediate (CH2OO) have been characterized along the O-O dissociation coordinate using explicitly correlated MRCI-F12 electronic structure theory and large active spaces. It is found that a high-level treatment of dynamic electron-correlation is essential to accurately describe these states. A significant well on the B-state is identified at the MRCI-F12 level with an equilibrium structure that differs substantially from that of the ground X-state. This well is presumably responsible for the apparent vibrational structure in some experimental UV absorption spectra, analogous to the structured Huggins band of the iso-electronic ozone. The B-state potential in the Franck-Condon region is sufficiently accurate that an absorption spectrum calculated with a one-dimensional model agrees remarkably well with experiment.

46 CFR 28.505 - Vessel owner's responsibility.

Code of Federal Regulations, 2011 CFR

2011-10-01

... FISHING INDUSTRY VESSELS Stability § 28.505 Vessel owner's responsibility. (a) Where a test or calculations are necessary to evaluate stability, it is the owner's responsibility to select a qualified individual to perform the test or calculations. (b) Test results and calculations developed in evaluating...

46 CFR 28.505 - Vessel owner's responsibility.

Code of Federal Regulations, 2014 CFR

2014-10-01

... FISHING INDUSTRY VESSELS Stability § 28.505 Vessel owner's responsibility. (a) Where a test or calculations are necessary to evaluate stability, it is the owner's responsibility to select a qualified individual to perform the test or calculations. (b) Test results and calculations developed in evaluating...

46 CFR 28.505 - Vessel owner's responsibility.

Code of Federal Regulations, 2013 CFR

2013-10-01

... FISHING INDUSTRY VESSELS Stability § 28.505 Vessel owner's responsibility. (a) Where a test or calculations are necessary to evaluate stability, it is the owner's responsibility to select a qualified individual to perform the test or calculations. (b) Test results and calculations developed in evaluating...

46 CFR 28.505 - Vessel owner's responsibility.

Code of Federal Regulations, 2010 CFR

2010-10-01

... FISHING INDUSTRY VESSELS Stability § 28.505 Vessel owner's responsibility. (a) Where a test or calculations are necessary to evaluate stability, it is the owner's responsibility to select a qualified individual to perform the test or calculations. (b) Test results and calculations developed in evaluating...

46 CFR 28.505 - Vessel owner's responsibility.

Code of Federal Regulations, 2012 CFR

2012-10-01

... FISHING INDUSTRY VESSELS Stability § 28.505 Vessel owner's responsibility. (a) Where a test or calculations are necessary to evaluate stability, it is the owner's responsibility to select a qualified individual to perform the test or calculations. (b) Test results and calculations developed in evaluating...

Neuronal spike-train responses in the presence of threshold noise.

PubMed

Coombes, S; Thul, R; Laudanski, J; Palmer, A R; Sumner, C J

2011-03-01

The variability of neuronal firing has been an intense topic of study for many years. From a modelling perspective it has often been studied in conductance based spiking models with the use of additive or multiplicative noise terms to represent channel fluctuations or the stochastic nature of neurotransmitter release. Here we propose an alternative approach using a simple leaky integrate-and-fire model with a noisy threshold. Initially, we develop a mathematical treatment of the neuronal response to periodic forcing using tools from linear response theory and use this to highlight how a noisy threshold can enhance downstream signal reconstruction. We further develop a more general framework for understanding the responses to large amplitude forcing based on a calculation of first passage times. This is ideally suited to understanding stochastic mode-locking, for which we numerically determine the Arnol'd tongue structure. An examination of data from regularly firing stellate neurons within the ventral cochlear nucleus, responding to sinusoidally amplitude modulated pure tones, shows tongue structures consistent with these predictions and highlights that stochastic, as opposed to deterministic, mode-locking is utilised at the level of the single stellate cell to faithfully encode periodic stimuli.

Dynamic Response of Functionally Graded Carbon Nanotube Reinforced Sandwich Plate

NASA Astrophysics Data System (ADS)

Mehar, Kulmani; Panda, Subrata Kumar

2018-03-01

In this article, the dynamic response of the carbon nanotube-reinforced functionally graded sandwich composite plate has been studied numerically with the help of finite element method. The face sheets of the sandwich composite plate are made of carbon nanotube- reinforced composite for two different grading patterns whereas the core phase is taken as isotropic material. The final properties of the structure are calculated using the rule of mixture. The geometrical model of the sandwich plate is developed and discretized suitably with the help of available shell element in ANSYS library. Subsequently, the corresponding numerical dynamic responses computed via batch input technique (parametric design language code in ANSYS) of ANSYS including Newmark’s integration scheme. The stability of the sandwich structural numerical model is established through the proper convergence study. Further, the reliability of the sandwich model is checked by comparison study between present and available results from references. As a final point, some numerical problems have been solved to examine the effect of different design constraints (carbon nanotube distribution pattern, core to face thickness ratio, volume fractions of the nanotube, length to thickness ratio, aspect ratio and constraints at edges) on the time-responses of sandwich plate.

First-Principles Studies of Structure-Property Relationships: Enabling Design of Functional Materials

NASA Astrophysics Data System (ADS)

Zhou, Qunfei

First-principles calculations based on quantum mechanics have been proved to be powerful for accurately regenerating experimental results, uncovering underlying myths of experimental phenomena, and accelerating the design of innovative materials. This work has been motivated by the demand to design next-generation thermionic emitting cathodes and techniques to allow for synthesis of photo-responsive polymers on complex surfaces with controlled thickness and patterns. For Os-coated tungsten thermionic dispenser cathodes, we used first-principles methods to explore the bulk and surface properties of W-Os alloys in order to explain the previously observed experimental phenomena that thermionic emission varies significantly with W-Os alloy composition. Meanwhile, we have developed a new quantum mechanical approach to quantitatively predict the thermionic emission current density from materials perspective without any semi-empirical approximations or complicated analytical models, which leads to better understanding of thermionic emission mechanism. The methods from this work could be used to accelerate the design of next-generation thermionic cathodes. For photoresponsive materials, we designed a novel type of azobenzene-containing monomer for light-mediated ring-opening metathesis polymerization (ROMP) toward the fabrication of patterned, photo-responsive polymers by controlling ring strain energy (RSE) of the monomer that drives ROMP. This allows for unprecedented remote, noninvasive, instantaneous spatial and temporal control of photo-responsive polymer deposition on complex surfaces.This work on the above two different materials systems showed the power of quantum mechanical calculations on predicting, understanding and discovering the structures and properties of both known and unknown materials in a fast, efficient and reliable way.

Application of two-dimensional unsteady aerodynamic to a free-tip rotor response analysis

NASA Technical Reports Server (NTRS)

Yates, L.; Kumagai, H.

1985-01-01

The free-tip rotor utilizes a rotor blade tip which is structurally decoupled from the blade inboard section. The tip is free to pitch about its own pitch axis to respond to the local flow angularity changes. The tip also experiences the heaving motion due to the flapping of the rotor blade. For an airfoil in any pitching and heaving motion which can be expanded into a Fourier series, the lift and moment calculated by Theodoren's theory is simply the linear combination of the lift and moment calculated for each harmonic. These lift and moment are then used to determine the response of the free-tip rotor. A parametric study is performed to determine the effect of mechanical damping, mechanical spring, sweep, friction, and a constant control moment on the free-tip rotor response characteristics and the resulting azimuthal lift distributions. The results showed that the free-tip has the capability to suppress the oscillatory lift distribution around the azimuth and to eliminate a significant negative life peak on the advancing tip. This result agrees with the result of the previous analysis based on the steady aerodynamics.

Study of Near-Stall Flow Behavior in a Modern Transonic Fan with Composite Sweep

NASA Technical Reports Server (NTRS)

Hah, Chunill; Shin, Hyoun-Woo

2011-01-01

Detailed flow behavior in a modern transonic fan with a composite sweep is investigated in this paper. Both unsteady Reynolds-averaged Navier-Stokes (URANS) and Large Eddy Simulation (LES) methods are applied to investigate the flow field over a wide operating range. The calculated flow fields are compared with the data from an array of high-frequency response pressure transducers embedded in the fan casing. The current study shows that a relatively fine computational grid is required to resolve the flow field adequately and to calculate the pressure rise across the fan correctly. The calculated flow field shows detailed flow structure near the fan rotor tip region. Due to the introduction of composite sweep toward the rotor tip, the flow structure at the rotor tip is much more stable compared to that of the conventional blade design. The passage shock stays very close to the leading edge at the rotor tip even at the throttle limit. On the other hand, the passage shock becomes stronger and detaches earlier from the blade passage at the radius where the blade sweep is in the opposite direction. The interaction between the tip clearance vortex and the passage shock becomes intense as the fan operates toward the stall limit, and tip clearance vortex breakdown occurs at near-stall operation. URANS calculates the time-averaged flow field fairly well. Details of measured RMS static pressure are not calculated with sufficient accuracy with URANS. On the other hand, LES calculates details of the measured unsteady flow features in the current transonic fan with composite sweep fairly well and reveals the flow mechanism behind the measured unsteady flow field.

CONTINUOUS-ENERGY MONTE CARLO METHODS FOR CALCULATING GENERALIZED RESPONSE SENSITIVITIES USING TSUNAMI-3D

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

Perfetti, Christopher M; Rearden, Bradley T

2014-01-01

This work introduces a new approach for calculating sensitivity coefficients for generalized neutronic responses to nuclear data uncertainties using continuous-energy Monte Carlo methods. The approach presented in this paper, known as the GEAR-MC method, allows for the calculation of generalized sensitivity coefficients for multiple responses in a single Monte Carlo calculation with no nuclear data perturbations or knowledge of nuclear covariance data. The theory behind the GEAR-MC method is presented here, and proof of principle is demonstrated by using the GEAR-MC method to calculate sensitivity coefficients for responses in several 3D, continuous-energy Monte Carlo applications.

Modeling of InGaAsSb-Based Avalanche Photodetectors for 2-Micron Wavelengths

NASA Technical Reports Server (NTRS)

Joshi, Ravindra P.; Abedin, M. Nurul (Technical Monitor)

2002-01-01

The main focus of this research is to study and evaluate the potential of InGaAsSb-AlGaAsSb based 2 micron avalanche photo-detectors. The photodetector contains a separate absorption and multiplication region (SAM) structure. The analysis has mainly been done to understand the electrical response characteristics of the devices existing at NASA, and to evaluate alternate structures proposed. Calculating the current flow for the existing detector structure, on the basis of its energy band diagram, is important. This analysis also helps to find shortcomings in the existing detector structure. It is shown that, unfortunately, the existing structure cannot lead to strong multiplication or voltage dependent gain. Two alternate structures are suggested, that could overcome the inherent flaws, and help achieve improved performance. These devices are obtained through modifications of the original structure, which include varying the doping levels, and changing the thicknesses of detector sub-regions. The results of our study are presented and discussed.

Damage identification of beam structures using free response shapes obtained by use of a continuously scanning laser Doppler vibrometer system

NASA Astrophysics Data System (ADS)

Xu, Y. F.; Chen, Da-Ming; Zhu, W. D.

2017-08-01

Spatially dense operating deflection shapes and mode shapes can be rapidly obtained by use of a continuously scanning laser Doppler vibrometer (CSLDV) system, which sweeps its laser spot over a vibrating structure surface. This paper introduces a new type of vibration shapes called a free response shape (FRS) that can be obtained by use of a CSLDV system, and a new damage identification methodology using FRSs is developed for beam structures. An analytical expression of FRSs of a damped beam structure is derived, and FRSs from the analytical expression compare well with those from a finite element model. In the damage identification methodology, a free-response damage index (FRDI) is proposed, and damage regions can be identified near neighborhoods with consistently high values of FRDIs associated with different modes; an auxiliary FRDI is defined to assist identification of the neighborhoods. A FRDI associated with a mode consists of differences between curvatures of FRSs associated with the mode in a number of half-scan periods of a CSLDV system and those from polynomials that fit the FRSs with properly determined orders. A convergence index is proposed to determine the proper order of a polynomial fit. One advantage of the methodology is that the FRDI does not require any baseline information of an undamaged beam structure, if it is geometrically smooth and made of materials that have no stiffness and mass discontinuities. Another advantage is that FRDIs associated with multiple modes can be obtained using free response of a beam structure measured by a CSLDV system in one scan. The number of half-scan periods for calculation of the FRDI associated with a mode can be determined by use of the short-time Fourier transform. The proposed methodology was numerically and experimentally applied to identify damage in beam structures; effects of the scan frequency of a CSLDV system on qualities of obtained FRSs were experimentally investigated.

Efficient Analysis of Complex Structures

NASA Technical Reports Server (NTRS)

Kapania, Rakesh K.

2000-01-01

Last various accomplishments achieved during this project are : (1) A Survey of Neural Network (NN) applications using MATLAB NN Toolbox on structural engineering especially on equivalent continuum models (Appendix A). (2) Application of NN and GAs to simulate and synthesize substructures: 1-D and 2-D beam problems (Appendix B). (3) Development of an equivalent plate-model analysis method (EPA) for static and vibration analysis of general trapezoidal built-up wing structures composed of skins, spars and ribs. Calculation of all sorts of test cases and comparison with measurements or FEA results. (Appendix C). (4) Basic work on using second order sensitivities on simulating wing modal response, discussion of sensitivity evaluation approaches, and some results (Appendix D). (5) Establishing a general methodology of simulating the modal responses by direct application of NN and by sensitivity techniques, in a design space composed of a number of design points. Comparison is made through examples using these two methods (Appendix E). (6) Establishing a general methodology of efficient analysis of complex wing structures by indirect application of NN: the NN-aided Equivalent Plate Analysis. Training of the Neural Networks for this purpose in several cases of design spaces, which can be applicable for actual design of complex wings (Appendix F).

On the statistical mechanics of the 2D stochastic Euler equation

NASA Astrophysics Data System (ADS)

Bouchet, Freddy; Laurie, Jason; Zaboronski, Oleg

2011-12-01

The dynamics of vortices and large scale structures is qualitatively very different in two dimensional flows compared to its three dimensional counterparts, due to the presence of multiple integrals of motion. These are believed to be responsible for a variety of phenomena observed in Euler flow such as the formation of large scale coherent structures, the existence of meta-stable states and random abrupt changes in the topology of the flow. In this paper we study stochastic dynamics of the finite dimensional approximation of the 2D Euler flow based on Lie algebra su(N) which preserves all integrals of motion. In particular, we exploit rich algebraic structure responsible for the existence of Euler's conservation laws to calculate the invariant measures and explore their properties and also study the approach to equilibrium. Unexpectedly, we find deep connections between equilibrium measures of finite dimensional su(N) truncations of the stochastic Euler equations and random matrix models. Our work can be regarded as a preparation for addressing the questions of large scale structures, meta-stability and the dynamics of random transitions between different flow topologies in stochastic 2D Euler flows.

Full-scale measurements and system identification on Sutong cable-stayed bridge during Typhoon Fung-Wong.

PubMed

Wang, Hao; Tao, Tianyou; Guo, Tong; Li, Jian; Li, Aiqun

2014-01-01

The structural health monitoring system (SHMS) provides an effective tool to conduct full-scale measurements on existing bridges for essential research on bridge wind engineering. In July 2008, Typhoon Fung-Wong lashed China and hit Sutong cable-stayed bridge (SCB) in China. During typhoon period, full-scale measurements were conducted to record the wind data and the structural vibration responses were collected by the SHMS installed on SCB. Based on the statistical method and the spectral analysis technique, the measured data are analyzed to obtain the typical parameters and characteristics. Furthermore, this paper analyzed the measured structural vibration responses and indicated the vibration characteristics of the stay cable and the deck, the relationship between structural vibrations and wind speed, the comparison of upstream and downstream cable vibrations, the effectiveness of cable dampers, and so forth. Considering the significance of damping ratio in vibration mitigation, the modal damping ratios of the SCB are identified based on the Hilbert-Huang transform (HHT) combined with the random decrement technique (RDT). The analysis results can be used to validate the current dynamic characteristic analysis methods, buffeting calculation methods, and wind tunnel test results of the long-span cable-stayed bridges.

Full-Scale Measurements and System Identification on Sutong Cable-Stayed Bridge during Typhoon Fung-Wong

PubMed Central

Tao, Tianyou; Li, Aiqun

2014-01-01

The structural health monitoring system (SHMS) provides an effective tool to conduct full-scale measurements on existing bridges for essential research on bridge wind engineering. In July 2008, Typhoon Fung-Wong lashed China and hit Sutong cable-stayed bridge (SCB) in China. During typhoon period, full-scale measurements were conducted to record the wind data and the structural vibration responses were collected by the SHMS installed on SCB. Based on the statistical method and the spectral analysis technique, the measured data are analyzed to obtain the typical parameters and characteristics. Furthermore, this paper analyzed the measured structural vibration responses and indicated the vibration characteristics of the stay cable and the deck, the relationship between structural vibrations and wind speed, the comparison of upstream and downstream cable vibrations, the effectiveness of cable dampers, and so forth. Considering the significance of damping ratio in vibration mitigation, the modal damping ratios of the SCB are identified based on the Hilbert-Huang transform (HHT) combined with the random decrement technique (RDT). The analysis results can be used to validate the current dynamic characteristic analysis methods, buffeting calculation methods, and wind tunnel test results of the long-span cable-stayed bridges. PMID:24995367

On impact damage detection and quantification for CFRP laminates using structural response data only

NASA Astrophysics Data System (ADS)

Sultan, M. T. H.; Worden, K.; Pierce, S. G.; Hickey, D.; Staszewski, W. J.; Dulieu-Barton, J. M.; Hodzic, A.

2011-11-01

The overall purpose of the research is to detect and attempt to quantify impact damage in structures made from composite materials. A study that uses simplified coupon specimens made from a Carbon Fibre-Reinforced Polymer (CFRP) prepreg with 11, 12 and 13 plies is presented. PZT sensors were placed at three separate locations in each test specimen to record the responses from impact events. To perform damaging impact tests, an instrumented drop-test machine was used and the impact energy was set to cover a range of 0.37-41.72 J. The response signals captured from each sensor were recorded by a data acquisition system for subsequent evaluation. The impacted specimens were examined with an X-ray technique to determine the extent of the damaged areas and it was found that the apparent damaged area grew monotonically with impact energy. A number of simple univariate and multivariate features were extracted from the sensor signals recorded during impact by computing their spectra and calculating frequency centroids. The concept of discordancy from the statistical discipline of outlier analysis is employed in order to separate the responses from non-damaging and damaging impacts. The results show that the potential damage indices introduced here provide a means of identifying damaging impacts from the response data alone.

Implications for Metabolite Quantification by Mass Spectrometry in the Absence of Authentic Standards.

PubMed

Hatsis, Panos; Waters, Nigel J; Argikar, Upendra A

2017-05-01

Quantification of metabolites by mass spectrometry in the absence of authentic reference standards or without a radiolabel is often called "semiquantitative," which acknowledges that mass spectrometric responses are not truly quantitative. For many researchers, it is tempting to pursue this practice of semiquantification in early drug discovery and even preclinical development, when radiolabeled absorption, distribution, metabolism, and excretion studies are being deferred to later stages of drug development. The caveats of quantifying metabolites based on parent drug response are explored in this investigation. A set of 71 clinically relevant drugs/metabolites encompassing common biotransformation pathways was subjected to flow injection analysis coupled with electrospray ionization (ESI) mass spectrometry. The results revealed a large variation in ESI response even for structurally similar parent drug/metabolite pairs. The ESI response of each metabolite was normalized to that of the parent drug to generate an ESI relative response factor. Overall, relative response factors ranged from 0.014 (>70-fold lower response than parent) to 8.6 (8.6-fold higher response than parent). Various two-dimensional molecular descriptors were calculated that describe physicochemical, topological, and structural properties for each drug/metabolite. The molecular descriptors, along with the ESI response factors, were used in univariate analyses as well as a principal components analysis to ascertain which molecular descriptors best account for the observed discrepancies in drug/metabolite ESI response. This investigation has shown that the practice of using parent drug response to quantify metabolites should be used with caution. Copyright © 2017 by The American Society for Pharmacology and Experimental Therapeutics.

Pure spin current injection in hydrogenated graphene structures

NASA Astrophysics Data System (ADS)

Zapata-Peña, Reinaldo; Mendoza, Bernardo S.; Shkrebtii, Anatoli I.

2017-11-01

We present a theoretical study of spin-velocity injection (SVI) of a pure spin current (PSC) induced by linearly polarized light that impinges normally on the surface of two 50% hydrogenated noncentrosymmetric two-dimensional (2D) graphene structures. The first structure, labeled Up and also known as graphone, is hydrogenated only on one side, and the second, labeled Alt, is 25% hydrogenated at both sides. The hydrogenation opens an energy gap on both structures. The PSC formalism has been developed in the length gauge perturbing Hamiltonian, and includes, through the single-particle density matrix, the excited coherent superposition of the spin-split conduction bands inherent to the noncentrosymmetric nature of the structures considered in this work. We analyze two possibilities: in the first, the spin is fixed along a chosen direction, and the resulting SVI is calculated; in the second, we choose the SVI direction along the surface plane, and calculate the resulting spin orientation. This is done by changing the energy ℏ ω and polarization angle α of the incoming light. The results are calculated within a full electronic band structure scheme using the density functional theory (DFT) in the local density approximation (LDA). The maxima of the spin velocities are reached when ℏ ω =0.084 eV and α =35∘ for the Up structure, and ℏ ω =0.720 eV and α =150∘ for the Alt geometry. We find a speed of 668 and 645 km/s for the Up and the Alt structures, respectively, when the spin points perpendicularly to the surface. Also, the response is maximized by fixing the spin-velocity direction along a high-symmetry axis, obtaining a speed of 688 km/s with the spin pointing at 13∘ from the surface normal, for the Up, and 906 km/s and the spin pointing at 60∘ from the surface normal, for the Alt system. These speed values are orders of magnitude larger than those of bulk semiconductors, such as CdSe and GaAs, thus making the hydrogenated graphene structures excellent candidates for spintronics applications.

Electronic, structural and magnetic studies of niobium borides of group 8 transition metals, Nb2MB2 (M=Fe, Ru, Os) from first principles calculations

NASA Astrophysics Data System (ADS)

Touzani, Rachid St.; Fokwa, Boniface P. T.

2014-03-01

The Nb2FeB2 phase (U3Si2-type, space group P4/mbm, no. 127) is known for almost 50 years, but until now its magnetic properties have not been investigated. While the synthesis of Nb2OsB2 (space group P4/mnc, no. 128, a twofold superstructure of U3Si2-type) with distorted Nb-layers and Os2-dumbbells was recently achieved, "Nb2RuB2" is still not synthesized and its crystal structure is yet to be revealed. Our first principles density functional theory (DFT) calculations have confirmed not only the experimental structures of Nb2FeB2 and Nb2OsB2, but also predict "Nb2RuB2" to crystalize with the Nb2OsB2 structure type. According to chemical bonding analysis, the homoatomic B-B interactions are optimized and very strong, but relatively strong heteroatomic M-B, B-Nb and M-Nb bonds (M=Fe, Ru, Os) are also found. These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of these ternary borides. The density-of-states at the Fermi level predicts metallic behavior, as expected, from metal-rich borides. Analysis of possible magnetic structures concluded preferred antiferromagnetic ordering for Nb2FeB2, originating from ferromagnetic interactions within iron chains and antiferromagnetic exchange interactions between them.

Three-dimensional structure of interleukin 8 in solution.

PubMed

Clore, G M; Appella, E; Yamada, M; Matsushima, K; Gronenborn, A M

1990-02-20

The solution structure of the interleukin 8 (IL-8) dimer has been solved by nuclear magnetic resonance (NMR) spectroscopy and hybrid distance geometry-dynamical simulated annealing calculations. The structure determination is based on a total of 1880 experimental distance restraints (of which 82 are intersubunit) and 362 torsion angle restraints (comprising phi, psi, and chi 1 torsion angles). A total of 30 simulated annealing structures were calculated, and the atomic rms distribution about the mean coordinate positions (excluding residues 1-5 of each subunit) is 0.41 +/- 0.08 A for the backbone atoms and 0.90 +/- 0.08 A for all atoms. The three-dimensional solution structure of the IL-8 dimer reveals a structural motif in which two symmetry-related antiparallel alpha-helices, approximately 24 A long and separated by about 14 A, lie on top of a six-stranded antiparallel beta-sheet platform derived from two three-stranded Greek keys, one from each monomer unit. The general architecture is similar to that of the alpha 1/alpha 2 domains of the human class I histocompatibility antigen HLA-A2. It is suggested that the two alpha-helices form the binding site for the cellular receptor and that the specificity of IL-8, as well as that of a number of related proteins involved in cell-specific chemotaxis, mediation of cell growth, and the inflammatory response, is achieved by the distinct distribution of charged and polar residues at the surface of the helices.

Electronic Interactions of Size-Selected Oxide Clusters on Metallic and Thin Film Oxide Supports

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

Xue, Meng; Nakayama, Miki; Liu, Ping

The interfacial electronic structure of various size-selected metal oxide nanoclusters (M 3O x; M = Mo, Nb, Ti) on Cu(111) and a thin film of Cu 2O supports were investigated in this paper by a combination of experimental methods and density functional theory (DFT). These systems explore electron transfer at the metal–metal oxide interface which can modify surface structure, metal oxidation states, and catalytic activity. Electron transfer was probed by measurements of surface dipoles derived from coverage dependent work function measurements using two-photon photoemission (2PPE) and metal core level binding energy spectra from X-ray photoelectron spectroscopy (XPS). The measured surfacemore » dipoles are negative for all clusters on Cu(111) and Cu 2O/Cu(111), but those on the Cu 2O surface are much larger in magnitude. In addition, sub-stoichiometric or “reduced” clusters exhibit smaller surface dipoles on both the Cu(111) and Cu 2O surfaces. Negative surface dipoles for clusters on Cu(111) suggest Cu → cluster electron transfer, which is generally supported by DFT-calculated Bader charge distributions. For Cu 2O/Cu(111), calculations of the surface electrostatic potentials show that the charge distributions associated with cluster adsorption structures or distortions at the cluster–Cu 2O–Cu(111) interface are largely responsible for the observed negative surface dipoles. Changes observed in the XPS spectra for the Mo 3d, Nb 3d, and Ti 2p core levels of the clusters on Cu(111) and Cu 2O/Cu(111) are interpreted with help from the calculated Bader charges and cluster adsorption structures, the latter providing information about the presence of inequivalent cation sites. Finally, the results presented in this work illustrate how the combined use of different experimental probes along with theoretical calculations can result in a more realistic picture of cluster–support interactions and bonding.« less

Electronic Interactions of Size-Selected Oxide Clusters on Metallic and Thin Film Oxide Supports

DOE PAGES

Xue, Meng; Nakayama, Miki; Liu, Ping; ...

2017-09-13

The interfacial electronic structure of various size-selected metal oxide nanoclusters (M 3O x; M = Mo, Nb, Ti) on Cu(111) and a thin film of Cu 2O supports were investigated in this paper by a combination of experimental methods and density functional theory (DFT). These systems explore electron transfer at the metal–metal oxide interface which can modify surface structure, metal oxidation states, and catalytic activity. Electron transfer was probed by measurements of surface dipoles derived from coverage dependent work function measurements using two-photon photoemission (2PPE) and metal core level binding energy spectra from X-ray photoelectron spectroscopy (XPS). The measured surfacemore » dipoles are negative for all clusters on Cu(111) and Cu 2O/Cu(111), but those on the Cu 2O surface are much larger in magnitude. In addition, sub-stoichiometric or “reduced” clusters exhibit smaller surface dipoles on both the Cu(111) and Cu 2O surfaces. Negative surface dipoles for clusters on Cu(111) suggest Cu → cluster electron transfer, which is generally supported by DFT-calculated Bader charge distributions. For Cu 2O/Cu(111), calculations of the surface electrostatic potentials show that the charge distributions associated with cluster adsorption structures or distortions at the cluster–Cu 2O–Cu(111) interface are largely responsible for the observed negative surface dipoles. Changes observed in the XPS spectra for the Mo 3d, Nb 3d, and Ti 2p core levels of the clusters on Cu(111) and Cu 2O/Cu(111) are interpreted with help from the calculated Bader charges and cluster adsorption structures, the latter providing information about the presence of inequivalent cation sites. Finally, the results presented in this work illustrate how the combined use of different experimental probes along with theoretical calculations can result in a more realistic picture of cluster–support interactions and bonding.« less

Band-gap tuning and optical response of two-dimensional SixC1 -x : A first-principles real-space study of disordered two-dimensional materials

NASA Astrophysics Data System (ADS)

Sadhukhan, Banasree; Singh, Prashant; Nayak, Arabinda; Datta, Sujoy; Johnson, Duane D.; Mookerjee, Abhijit

2017-08-01

We present a real-space formulation for calculating the electronic structure and optical conductivity of random alloys based on Kubo-Greenwood formalism interfaced with augmented space recursion technique [Mookerjee, J. Phys. C 6, 1340 (1973), 10.1088/0022-3719/6/8/003] formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen-Baerends corrected exchange potential [Singh, Harbola, Hemanadhan, Mookerjee, and Johnson, Phys. Rev. B 93, 085204 (2016), 10.1103/PhysRevB.93.085204]. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of two-dimensional honeycomb siliphene SixC1 -x beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic structure and optical response over a wide energy range, and the results are discussed in the light of the available experimental and other theoretical data. Our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.

Electronic structure and magneto-optical Kerr effect spectra of ferromagnetic shape-memory Ni-Mn-Ga alloys: Experiment and density functional theory calculations

NASA Astrophysics Data System (ADS)

Uba, S.; Bonda, A.; Uba, L.; Bekenov, L. V.; Antonov, V. N.; Ernst, A.

2016-08-01

In this joint experimental and ab initio study, we focused on the influence of the chemical composition and martensite phase transition on the electronic, magnetic, optical, and magneto-optical properties of the ferromagnetic shape-memory Ni-Mn-Ga alloys. The polar magneto-optical Kerr effect (MOKE) spectra for the polycrystalline sample of the Ni-Mn-Ga alloy of Ni60Mn13Ga27 composition were measured by means of the polarization modulation method over the photon energy range 0.8 ≤h ν ≤5.8 eV in magnetic field up to 1.5 T. The optical properties (refractive index n and extinction coefficient k ) were measured directly by spectroscopic ellipsometry using the rotating analyzer method. To complement experiments, extensive first-principles calculations were made with two different first-principles approaches combining the advantages of a multiple scattering Green function method and a spin-polarized fully relativistic linear-muffin-tin-orbital method. The electronic, magnetic, and MO properties of Ni-Mn-Ga Heusler alloys were investigated for the cubic austenitic and modulated 7M-like incommensurate martensitic phases in the stoichiometric and off-stoichiometric compositions. The optical and MOKE properties of Ni-Mn-Ga systems are very sensitive to the deviation from the stoichiometry. It was shown that the ab initio calculations reproduce well experimental spectra and allow us to explain the microscopic origin of the Ni2MnGa optical and magneto-optical response in terms of interband transitions. The band-by-band decomposition of the Ni2MnGa MOKE spectra is presented and the interband transitions responsible for the prominent structures in the spectra are identified.

A Comparative Study of Human Saposins.

PubMed

Garrido-Arandia, María; Cuevas-Zuviría, Bruno; Díaz-Perales, Araceli; Pacios, Luis F

2018-02-14

Saposins are small proteins implicated in trafficking and loading of lipids onto Cluster of Differentiation 1 (CD1) receptor proteins that in turn present lipid antigens to T cells and a variety of T-cell receptors, thus playing a crucial role in innate and adaptive immune responses in humans. Despite their low sequence identity, the four types of human saposins share a similar folding pattern consisting of four helices linked by three conserved disulfide bridges. However, their lipid-binding abilities as well as their activities in extracting, transporting and loading onto CD1 molecules a variety of sphingo- and phospholipids in biological membranes display two striking characteristics: a strong pH-dependence and a structural change between a compact, closed conformation and an open conformation. In this work, we present a comparative computational study of structural, electrostatic, and dynamic features of human saposins based upon their available experimental structures. By means of structural alignments, surface analyses, calculation of pH-dependent protonation states, Poisson-Boltzmann electrostatic potentials, and molecular dynamics simulations at three pH values representative of biological media where saposins fulfill their function, our results shed light into their intrinsic features. The similarities and differences in this class of proteins depend on tiny variations of local structural details that allow saposins to be key players in triggering responses in the human immune system.

Compatibility Condition in Theory of Solid Mechanics (Elasticity, Structures, and Design Optimization)

NASA Technical Reports Server (NTRS)

Patnaik, Surya N.; Pai, Shantaram S.; Hopkins, Dale A.

2007-01-01

The strain formulation in elasticity and the compatibility condition in structural mechanics have neither been understood nor have they been utilized. This shortcoming prevented the formulation of a direct method to calculate stress. We have researched and understood the compatibility condition for linear problems in elasticity and in finite element analysis. This has lead to the completion of the method of force with stress (or stress resultant) as the primary unknown. The method in elasticity is referred to as the completed Beltrami-Michell formulation (CBMF), and it is the integrated force method (IFM) in structures. The dual integrated force method (IFMD) with displacement as the primary unknown has been formulated. IFM and IFMD produce identical responses. The variational derivation of the CBMF yielded the new boundary compatibility conditions. The CBMF can be used to solve stress, displacement, and mixed boundary value problems. The IFM in structures produced high-fidelity response even with a modest finite element model. The IFM has influenced structural design considerably. A fully utilized design method for strength and stiffness limitation has been developed. The singularity condition in optimization has been identified. The CBMF and IFM tensorial approaches are robust formulations because of simultaneous emphasis on the equilibrium equation and the compatibility condition.

GRYPHON: Air launched space booster

NASA Technical Reports Server (NTRS)

1993-01-01

The project chosen for the winter semester Aero 483 class was the design of a next generation Air Launched Space Booster. Based on Orbital Sciences Corporation's Pegasus concept, the goal of Aero 483 was to design a 500,000 pound air launched space booster capable of delivering 17,000 pounds of payload to Low Earth Orbit and 8,000 pounds of payload to Geosynchronous Earth Orbit. The resulting launch vehicle was named the Gryphon. The class of forty senior aerospace engineering students was broken down into eight interdependent groups. Each group was assigned a subsystem or responsibility which then became their field of specialization. Spacecraft Integration was responsible for ensuring compatibility between subsystems. This group kept up to date on subsystem redesigns and informed those parties affected by the changes, monitored the vehicle's overall weight and dimensions, and calculated the mass properties of the booster. This group also performed the cost/profitability analysis of the Gryphon and obtained cost data for competing launch systems. The Mission Analysis Group was assigned the task of determining proper orbits, calculating the vehicle's flight trajectory for those orbits, and determining the aerodynamic characteristics of the vehicle. The Propulsion Group chose the engines that were best suited to the mission. This group also set the staging configurations for those engines and designed the tanks and fuel feed system. The commercial satellite market, dimensions and weights of typical satellites, and method of deploying satellites was determined by the Payloads Group. In addition, Payloads identified possible resupply packages for Space Station Freedom and identified those packages that were compatible with the Gryphon. The guidance, navigation, and control subsystems were designed by the Mission Control Group. This group identified required tracking hardware, communications hardware telemetry systems, and ground sites for the location of the Gryphon's mission control center. The Structures group was responsible for ensuring the structural integrity of the vehicle. Their designs included the payload shroud, payload support structure, exterior hull and engine support struts. The Gryphon's power requirements were determined by the Power/Thermal/Attitude Control Group. This group then selected suitable batteries and other components to meet these requirements. The group also designed heat shielding and cooling systems to ensure subsystem performance. In addition to these responsibilities this group designed the attitude control methods and RCS components for the vehicle. The Aircraft Integration Group was responsible for all aspects of the booster aircraft connection. This included the design of the connection structure and the drop mechanism. This group also designed the vehicle assembly facility and identified possible ground bases for the plane.

GRYPHON: Air launched space booster

NASA Astrophysics Data System (ADS)

1993-06-01

The project chosen for the winter semester Aero 483 class was the design of a next generation Air Launched Space Booster. Based on Orbital Sciences Corporation's Pegasus concept, the goal of Aero 483 was to design a 500,000 pound air launched space booster capable of delivering 17,000 pounds of payload to Low Earth Orbit and 8,000 pounds of payload to Geosynchronous Earth Orbit. The resulting launch vehicle was named the Gryphon. The class of forty senior aerospace engineering students was broken down into eight interdependent groups. Each group was assigned a subsystem or responsibility which then became their field of specialization. Spacecraft Integration was responsible for ensuring compatibility between subsystems. This group kept up to date on subsystem redesigns and informed those parties affected by the changes, monitored the vehicle's overall weight and dimensions, and calculated the mass properties of the booster. This group also performed the cost/profitability analysis of the Gryphon and obtained cost data for competing launch systems. The Mission Analysis Group was assigned the task of determining proper orbits, calculating the vehicle's flight trajectory for those orbits, and determining the aerodynamic characteristics of the vehicle. The Propulsion Group chose the engines that were best suited to the mission. This group also set the staging configurations for those engines and designed the tanks and fuel feed system. The commercial satellite market, dimensions and weights of typical satellites, and method of deploying satellites was determined by the Payloads Group. In addition, Payloads identified possible resupply packages for Space Station Freedom and identified those packages that were compatible with the Gryphon. The guidance, navigation, and control subsystems were designed by the Mission Control Group. This group identified required tracking hardware, communications hardware telemetry systems, and ground sites for the location of the Gryphon's mission control center. The Structures group was responsible for ensuring the structural integrity of the vehicle. Their designs included the payload shroud, payload support structure, exterior hull and engine support struts. The Gryphon's power requirements were determined by the Power/Thermal/Attitude Control Group.

``Smart'' Surfaces of Polymer Brushes

NASA Astrophysics Data System (ADS)

Wang, Qiang; Meng, Dong

2009-03-01

``Smart'' surfaces, also known as stimuli-responsive surfaces, can change their properties (e.g., wettability, adhesion, friction, elasticity, and biocompatibility) in response to external stimuli (e.g., temperature, pressure, light, solvent selectivity, ionic strength, type of salt, pH, applied electric field, etc.). In this work, we use numerical self-consistent field calculations to study in detail the structure and stimuli- responses of various polymer brushes, including (1) the thermo- response of PNIPAM brushes in water, (2) solvent-response of uncharged diblock copolymer brushes, and (3) the stimuli- response of charged two-component polymer brushes (including both the binary A/B brushes and diblock copolymer A-B brushes) to ionic strength, pH, and applied electric field. Among the many design parameters (e.g., chain lengths, grafting densities, A-B incompatibility, degree of ionization of charged polymers, etc.) we identify those that strongly affect the surface switchability. Such knowledge is useful to the experimental design of these smart polymer brushes for their applications.

Structure and Dynamics of the Solar Corona

NASA Technical Reports Server (NTRS)

Schnack, D. D.

1994-01-01

Advanced computational techniques were used to study solar coronal heating and coronal mass ejections. A three dimensional, time dependent resistive magnetohydrodynamic code was used to study the dynamic response of a model corona to continuous, slow, random magnetic footpoint displacements in the photosphere. Three dimensional numerical simulations of the response of the corona to simple smooth braiding flows in the photosphere were calculated to illustrate and understand the spontaneous formation of current filaments. Two dimensional steady state helmet streamer configurations were obtained by determining the time asymptotic state of the interaction of an initially one dimensinal transponic solar wind with a spherical potential dipole field. The disruption of the steady state helmet streamer configuration was studied as a response to shearing of the magnetic footpoints of the closed field lines under the helmet.

The hierarchical response of human corneal collagen to load.

PubMed

Bell, J S; Hayes, S; Whitford, C; Sanchez-Weatherby, J; Shebanova, O; Vergari, C; Winlove, C P; Terrill, N; Sorensen, T; Elsheikh, A; Meek, K M

2018-01-01

Fibrillar collagen in the human cornea is integral to its function as a transparent lens of precise curvature, and its arrangement is now well-characterised in the literature. While there has been considerable effort to incorporate fibrillar architecture into mechanical models of the cornea, the mechanical response of corneal collagen to small applied loads is not well understood. In this study the fibrillar and molecular response to tensile load was quantified using small and wide angle X-ray scattering (SAXS/WAXS), and digital image correlation (DIC) photography was used to calculate the local strain field that gave rise to the hierarchical changes. A molecular scattering model was used to calculate the tropocollagen tilt relative to the fibril axis and changes associated with applied strain. Changes were measured in the D-period, molecular tilt and the orientation and spacing of the fibrillar and molecular networks. These measurements were summarised into hierarchical deformation mechanisms, which were found to contribute at varying strains. The change in molecular tilt is indicative of a sub-fibrillar "spring-like" deformation mechanism, which was found to account for most of the applied strain under physiological and near-physiological loads. This deformation mechanism may play an important functional role in tissues rich in fibrils of high helical tilt, such as skin and cartilage. Collagen is the primary mediator of soft tissue biomechanics, and variations in its hierarchical structure convey the varying amounts of structural support necessary for organs to function normally. Here we have examined the structural response of corneal collagen to tensile load using X-rays to probe hierarchies ranging from molecular to fibrillar. We found a previously unreported deformation mechanism whereby molecules, which are helically arranged relative to the axis of their fibril, change in tilt akin to the manner in which a spring stretches. This "spring-like" mechanism accounts for a significant portion of the applied deformation at low strains (<3%). These findings will inform the future design of collagen-based artificial corneas being developed to address world-wide shortages of corneal donor tissue. Copyright © 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Efficient Computation of Closed-loop Frequency Response for Large Order Flexible Systems

NASA Technical Reports Server (NTRS)

Maghami, Peiman G.; Giesy, Daniel P.

1997-01-01

An efficient and robust computational scheme is given for the calculation of the frequency response function of a large order, flexible system implemented with a linear, time invariant control system. Advantage is taken of the highly structured sparsity of the system matrix of the plant based on a model of the structure using normal mode coordinates. The computational time per frequency point of the new computational scheme is a linear function of system size, a significant improvement over traditional, full-matrix techniques whose computational times per frequency point range from quadratic to cubic functions of system size. This permits the practical frequency domain analysis of systems of much larger order than by traditional, full-matrix techniques. Formulations are given for both open and closed loop loop systems. Numerical examples are presented showing the advantages of the present formulation over traditional approaches, both in speed and in accuracy. Using a model with 703 structural modes, a speed-up of almost two orders of magnitude was observed while accuracy improved by up to 5 decimal places.

Tailored plasmon-induced transparency in attenuated total reflection response in a metal-insulator-metal structure.

PubMed

Matsunaga, Kouki; Hirai, Yusuke; Neo, Yoichiro; Matsumoto, Takahiro; Tomita, Makoto

2017-12-19

We demonstrated tailored plasmon-induced transparency (PIT) in a metal (Au)-insulator (SiO 2 )-metal (Ag) (MIM) structure, where the Fano interference between the MIM waveguide mode and the surface plasmon polariton (SPP) resonance mode induced a transparency window in an otherwise opaque wavenumber (k) region. A series of structures with different thicknesses of the Ag layer were prepared and the attenuated total reflection (ATR) response was examined. The height and width of the transparency window, as well as the relevant k-domain dispersion, were controlled by adjusting the Ag layer thickness. To confirm the dependency of PIT on Ag layer thickness, we performed numerical calculations to determine the electric field amplitude inside the layers. The steep k-domain dispersion in the transparency window is capable of creating a lateral beam shift known as the Goos-Hänchen shift, for optical device and sensor applications. We also discuss the Fano interference profiles in a ω - k two-dimensional domain on the basis of Akaike information criteria.

Structural, optical and NO2 gas sensing properties of ZnMgO thin films prepared by the sol gel method

NASA Astrophysics Data System (ADS)

Chebil, W.; Boukadhaba, M. A.; Madhi, I.; Fouzri, A.; Lusson, A.; Vilar, C.; Sallet, V.

2017-01-01

In this present work, ZnO and ZnMgO thin films prepared by a sol-gel process were deposited on glass substrates via spin coating technique. The structural, morphological and optical properties of the obtained films were investigated. X-ray diffraction study revealed that all layers exhibit a hexagonal wurtzite structure without any secondary phase segregation. The atomic force microscopy (AFM) depicts that the grains size of ours samples decreases as magnesium content increases. The absorption spectra obtained on ZnMgO thin films show a band gap tuning from 3.19 to 3.36 eV, which is also consistent with blue shifting of near-band edge PL emission, measured at low temperature. The incorporated amount of magnesium was calculated and confirmed by EDX. The gas sensing performances were tested in air containing NO2 for different operating temperatures. The experimental result exhibited that ZnMgO sensors shows a faster response and recovery time than the ZnO thin films. The resistivity and the sensor response as function of Mg content were also investigated.

Cohesive Energies of Some Transition Metal Compounds Using Embedded Clusters

NASA Astrophysics Data System (ADS)

Press, Mehernosh Rustom

The molecular-clusters approach to electronic structure calculation is especially well-suited to the study of properties that depend primarily on the local environment of a system, especially those with no translational symmetry, e.g. systems with defects and structural deformations. The presence of the rest of the crystal environment can be accounted for approximately by embedding the cluster in a self-consistent crystal potential. This thesis makes a contribution in the area of investigating the capability of embedded molecular-clusters to yield reliable bulk structural properties. To this end, an algorithm for calculating the cohesive energies of clusters within the discrete-variational X(,(alpha)) LCAO-MO formulation is set up and verified on simple solids: Li, Na, Cu and LiF. We then use this formulation to study transition metal compounds, for which the interesting physics lies in local lattice defects, foreign impurities and structural deformations. In a self -consistent calculation of the lattice energies and stability of defect clusters in wustite, Fe(,1-x)O, corner-sharing aggregates of the 4:1 defect are identified as the most stable defect configurations due to efficient compensation of the cluster charge. The intercalation properties of layered-transition-metal-dichalcogenides continues to be a fertile experimental working area, backed by comparatively little theoretical study. We find that intercalation of ZrS(,2) with Na perturbs the valence energy level structure sufficiently to induce a more ionic Zr-S bond, a narrowing of the optical gap and filling of the lowest unoccupied host lattice orbitals with the electron donated by Na. Fe - intercalation in ZrS(,2) is accommodated via a strong Fe-S bond, impurity-like band levels in the optical gap of the host and hybridization-driven compression and lowering of the conduction band energy levels. The piezoelectric cuprous halides, CuCl and CuBr, exhibit a host of intriguing properties due to a filled and very active d('10) shell at the Fermi energy. A self-consistent calculation via energy minimization of the internal strain in these compounds shows both Cu-halide bonds to be very rigid with little charge delocalization under strain. Piezoelectric response is calculated in terms of effective charges and quadrupolar moments, e(,T) and (DELTA)Q.

On the bathochromic shift of the absorption by astaxanthin in crustacyanin: a quantum chemical study

NASA Astrophysics Data System (ADS)

Durbeej, Bo; Eriksson, Leif A.

2003-06-01

The structural origin of the bathochromic shift assumed by the electronic absorption spectrum of protein-bound astaxanthin, the carotenoid that upon binding to crustacyanin is responsible for the blue colouration of lobster shell, is investigated by means of quantum chemical methods. The calculations suggest that the bathochromic shift is largely due to one of the astaxanthin C4 keto groups being hydrogen-bonded to a histidine residue of the surrounding protein, and that the effect of this histidine is directly dependent on its protonation state. Out of the different methodologies (CIS, TD-DFT, and ZINDO/S) employed to calculate wavelengths of maximum absorption, the best agreement with experimental data is obtained using the semiempirical ZINDO/S method.

AB INITIO STUDY OF PHONON DISPERSION AND ELASTIC PROPERTIES OF L12 INTERMETALLICS Ti3Al AND Y3Al

NASA Astrophysics Data System (ADS)

Arikan, N.; Ersen, M.; Ocak, H. Y.; Iyigör, A.; Candan, A.; UǦUR, Ş.; UǦUR, G.; Khenata, R.; Varshney, D.

2013-12-01

In this paper, the structural, elastic and phonon properties of Ti3Al and Y3Al in L12(Cu3Al) phase are studied by performing first-principles calculations within the generalized gradient approximation. The calculated lattice constants, static bulk moduli, first-order pressure derivative of bulk moduli and elastic constants for both compounds are reported. The phonon dispersion curves along several high-symmetry lines at the Brillouin zone, together with the corresponding phonon density of states, are determined using the first-principles linear-response approach of the density functional perturbation theory. Temperature variations of specific heat in the range of 0-500 K are obtained using the quasi-harmonic model.

Tuning the magnetocaloric response in half-Heusler/Heusler MnNi1 +xSb solid solutions

NASA Astrophysics Data System (ADS)

Levin, Emily E.; Bocarsly, Joshua D.; Wyckoff, Kira E.; Pollock, Tresa M.; Seshadri, Ram

2017-12-01

Materials with a large magnetocaloric response are associated with a temperature change upon the application of a magnetic field and are of interest for applications in magnetic refrigeration and thermomagnetic power generation. The usual metric of this response is the gravimetric isothermal entropy change Δ SM . The use of a simple proxy for the Δ SM that is based on density functional theory (DFT) calculations of the magnetic electronic structure suggests that half-Heusler MnNiSb should be a better magnetocaloric than the corresponding Heusler compound MnNi2Sb . Guided by this observation, we present a study of MnNi1 +xSb (x =0 , 0.25, 0.5, 0.75, and 1.0) to evaluate relevant structural and magnetic properties. DFT stability calculations suggest that the addition of Ni takes place at a symmetrically distinct Ni site in the half-Heusler structure and support the observation using synchrotron x-ray diffraction of a homogeneous solid solution between the half-Heusler and Heusler end members. There is a maximum in the saturation magnetization at x =0.5 and the Curie temperature systematically decreases with increasing x . Δ SM for a maximum magnetic field change of Δ H =5 T monotonically decreases in magnitude from -2.93 J kg-1K-1 in the half-Heusler to -1.35 J kg-1K-1 in the Heusler compound. The concurrent broadening of the magnetic transition results in a maximum in the refrigerant capacity at x =0.75 . The Curie temperature of this system is highly tunable between 350 K and 750 K, making it ideal for low grade waste heat recovery via thermomagnetic power generation. The increase in Δ SM with decreasing x may be extendable to other MnNi2Z Heusler systems that are currently under investigation for use in magnetocaloric refrigeration applications.

Unifying mechanical and thermodynamic descriptions across the thioredoxin protein family.

PubMed

Mottonen, James M; Xu, Minli; Jacobs, Donald J; Livesay, Dennis R

2009-05-15

We compare various predicted mechanical and thermodynamic properties of nine oxidized thioredoxins (TRX) using a Distance Constraint Model (DCM). The DCM is based on a nonadditive free energy decomposition scheme, where entropic contributions are determined from rigidity and flexibility of structure based on distance constraints. We perform averages over an ensemble of constraint topologies to calculate several thermodynamic and mechanical response functions that together yield quantitative stability/flexibility relationships (QSFR). Applied to the TRX protein family, QSFR metrics display a rich variety of similarities and differences. In particular, backbone flexibility is well conserved across the family, whereas cooperativity correlation describing mechanical and thermodynamic couplings between the residue pairs exhibit distinctive features that readily standout. The diversity in predicted QSFR metrics that describe cooperativity correlation between pairs of residues is largely explained by a global flexibility order parameter describing the amount of intrinsic flexibility within the protein. A free energy landscape is calculated as a function of the flexibility order parameter, and key values are determined where the native-state, transition-state, and unfolded-state are located. Another key value identifies a mechanical transition where the global nature of the protein changes from flexible to rigid. The key values of the flexibility order parameter help characterize how mechanical and thermodynamic response is linked. Variation in QSFR metrics and key characteristics of global flexibility are related to the native state X-ray crystal structure primarily through the hydrogen bond network. Furthermore, comparison of three TRX redox pairs reveals differences in thermodynamic response (i.e., relative melting point) and mechanical properties (i.e., backbone flexibility and cooperativity correlation) that are consistent with experimental data on thermal stabilities and NMR dynamical profiles. The results taken together demonstrate that small-scale structural variations are amplified into discernible global differences by propagating mechanical couplings through the H-bond network.

Influence of point defects on the near edge structure of hexagonal boron nitride

NASA Astrophysics Data System (ADS)

McDougall, Nicholas L.; Partridge, Jim G.; Nicholls, Rebecca J.; Russo, Salvy P.; McCulloch, Dougal G.

2017-10-01

Hexagonal boron nitride (hBN) is a wide-band-gap semiconductor with applications including gate insulation layers in graphene transistors, far-ultraviolet light emitting devices and as hydrogen storage media. Due to its complex microstructure, defects in hBN are challenging to identify. Here, we combine x-ray absorption near edge structure (XANES) spectroscopy with ab initio theoretical modeling to identify energetically favorable defects. Following annealing of hBN samples in vacuum and oxygen, the B and N K edges exhibited angular-dependent peak modifications consistent with in-plane defects. Theoretical calculations showed that the energetically favorable defects all produce signature features in XANES. Comparing these calculations with experiments, the principle defects were attributed to substitutional oxygen at the nitrogen site, substitutional carbon at the boron site, and hydrogen passivated boron vacancies. Hydrogen passivation of defects was found to significantly affect the formation energies, electronic states, and XANES. In the B K edge, multiple peaks above the major 1 s to π* peak occur as a result of these defects and the hydrogen passivated boron vacancy produces the frequently observed doublet in the 1 s to σ* transition. While the N K edge is less sensitive to defects, features attributable to substitutional C at the B site were observed. This defect was also calculated to have mid-gap states in its band structure that may be responsible for the 4.1-eV ultraviolet emission frequently observed from this material.

Local elasticity map and plasticity in a model Lennard-Jones glass.

PubMed

Tsamados, Michel; Tanguy, Anne; Goldenberg, Chay; Barrat, Jean-Louis

2009-08-01

In this work we calculate the local elastic moduli in a weakly polydispersed two-dimensional Lennard-Jones glass undergoing a quasistatic shear deformation at zero temperature. The numerical method uses coarse-grained microscopic expressions for the strain, displacement, and stress fields. This method allows us to calculate the local elasticity tensor and to quantify the deviation from linear elasticity (local Hooke's law) at different coarse-graining scales. From the results a clear picture emerges of an amorphous material with strongly spatially heterogeneous elastic moduli that simultaneously satisfies Hooke's law at scales larger than a characteristic length scale of the order of five interatomic distances. At this scale, the glass appears as a composite material composed of a rigid scaffolding and of soft zones. Only recently calculated in nonhomogeneous materials, the local elastic structure plays a crucial role in the elastoplastic response of the amorphous material. For a small macroscopic shear strain, the structures associated with the nonaffine displacement field appear directly related to the spatial structure of the elastic moduli. Moreover, for a larger macroscopic shear strain we show that zones of low shear modulus concentrate most of the strain in the form of plastic rearrangements. The spatiotemporal evolution of this local elasticity map and its connection with long term dynamical heterogeneity as well as with the plasticity in the material is quantified. The possibility to use this local parameter as a predictor of subsequent local plastic activity is also discussed.

Review of computer simulations of isotope effects on biochemical reactions: From the Bigeleisen equation to Feynman's path integral.

PubMed

Wong, Kin-Yiu; Xu, Yuqing; Xu, Liang

2015-11-01

Enzymatic reactions are integral components in many biological functions and malfunctions. The iconic structure of each reaction path for elucidating the reaction mechanism in details is the molecular structure of the rate-limiting transition state (RLTS). But RLTS is very hard to get caught or to get visualized by experimentalists. In spite of the lack of explicit molecular structure of the RLTS in experiment, we still can trace out the RLTS unique "fingerprints" by measuring the isotope effects on the reaction rate. This set of "fingerprints" is considered as a most direct probe of RLTS. By contrast, for computer simulations, oftentimes molecular structures of a number of TS can be precisely visualized on computer screen, however, theoreticians are not sure which TS is the actual rate-limiting one. As a result, this is an excellent stage setting for a perfect "marriage" between experiment and theory for determining the structure of RLTS, along with the reaction mechanism, i.e., experimentalists are responsible for "fingerprinting", whereas theoreticians are responsible for providing candidates that match the "fingerprints". In this Review, the origin of isotope effects on a chemical reaction is discussed from the perspectives of classical and quantum worlds, respectively (e.g., the origins of the inverse kinetic isotope effects and all the equilibrium isotope effects are purely from quantum). The conventional Bigeleisen equation for isotope effect calculations, as well as its refined version in the framework of Feynman's path integral and Kleinert's variational perturbation (KP) theory for systematically incorporating anharmonicity and (non-parabolic) quantum tunneling, are also presented. In addition, the outstanding interplay between theory and experiment for successfully deducing the RLTS structures and the reaction mechanisms is demonstrated by applications on biochemical reactions, namely models of bacterial squalene-to-hopene polycyclization and RNA 2'-O-transphosphorylation. For all these applications, we used our recently-developed path-integral method based on the KP theory, called automated integration-free path-integral (AIF-PI) method, to perform ab initio path-integral calculations of isotope effects. As opposed to the conventional path-integral molecular dynamics (PIMD) and Monte Carlo (PIMC) simulations, values calculated from our AIF-PI path-integral method can be as precise as (not as accurate as) the numerical precision of the computing machine. Lastly, comments are made on the general challenges in theoretical modeling of candidates matching the experimental "fingerprints" of RLTS. This article is part of a Special Issue entitled: Enzyme Transition States from Theory and Experiment. Copyright © 2015 Elsevier B.V. All rights reserved.

Child-Level Predictors of Responsiveness to Evidence-Based Mathematics Intervention.

PubMed

Powell, Sarah R; Cirino, Paul T; Malone, Amelia S

2017-07-01

We identified child-level predictors of responsiveness to 2 types of mathematics (calculation and word-problem) intervention among 2nd-grade children with mathematics difficulty. Participants were 250 children in 107 classrooms in 23 schools pretested on mathematics and general cognitive measures and posttested on mathematics measures. We assigned classrooms randomly assigned to calculation intervention, word-problem intervention, or business-as-usual control. Intervention lasted 17 weeks. Path analyses indicated that scores on working memory and language comprehension assessments moderated responsiveness to calculation intervention. No moderators were identified for responsiveness to word-problem intervention. Across both intervention groups and the control group, attentive behavior predicted both outcomes. Initial calculation skill predicted the calculation outcome, and initial language comprehension predicted word-problem outcomes. These results indicate that screening for calculation intervention should include a focus on working memory, language comprehension, attentive behavior, and calculations. Screening for word-problem intervention should focus on attentive behavior and word problems.

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

PubMed

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

2018-05-07

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

Savant memory for digits in a case of synaesthesia and Asperger syndrome is related to hyperactivity in the lateral prefrontal cortex.

PubMed

Bor, Daniel; Billington, Jac; Baron-Cohen, Simon

2007-10-01

SINGLE CASE: DT is a savant with exceptional abilities in numerical memory and mathematical calculations. DT also has an elaborate form of synaesthesia for visually presented digits. Further more, DT also has Asperger syndrome (AS). We carried out two preliminary investigations to establish whether these conditions may contribute to his savant abilities. In an fMRI digit span study, DT showed hyperactivity in lateral prefrontal cortex when encoding digits, compared with controls. In addition, while controls showed raised lateral prefrontal activation in response to structured (compared to unstructured) sequences of digits, DT's neural activity did not differ between these two conditions. In addition, controls showed a significant performance advantage for structured, compared with unstructured sequences whereas no such pattern was found for DT. We suggest that this performance pattern reflects that DT focuses less on external mathematical structure, since for him all digit sequences have internal structure linked to his synaesthesia. Finally, DT did not activate extra-striate regions normally associated with synaesthesia, suggesting that he has an unusual and more abstract and conceptual form of synaesthesia. This appears to generate structured, highly-chunked content that enhances encoding of digits and aids both recall and calculation. People with AS preferentially attend to local features of stimuli. To test this in DT, we administered the Navon task. Relative to controls, DT was faster at finding a target at the local level, and was less distracted by interference from the global level. The propensity to focus on local detail, in concert with a form of synaesthesia that provides structure to all digits, may account for DT's exceptional numerical memory and calculation ability. This neural and cognitive pattern needs to be tested in a series of similar cases, and with more constrained control groups, to confirm the significance of this association.

CAD/CAM Handbook for Polymer Composite Reliability. Volume II. Figures and Tables.

DTIC Science & Technology

1983-03-01

for 177*C (350°F) service temperature epoxy resins ....................... 149 5-2 Repeat structure for 50:50 mole % isoamyl acrylate = neopentyl...and measured Tg (X’s) for Hercules 3501-5 epoxy resin (see Table 1-6 and Ref. 44) ................. 162 Chapter 6 6-1 Tensile response of C2F...173 6-12 Calculated (X) and experiment (.) effects of moisture on T_ of six cured epoxy resins (3501-5, 3501-6, 5208

Hydration and Thermal Expansion in Anatase Nanoparticles

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

Zhu, He; Li, Qiang; Ren, Yang

A tunable thermal expansion is reported in nanosized anatase by taking advantage of surface hydration. The coefficient of thermal expansion of 4 nm TiO2 along a-axis is negative with a hydrated surface and is positive without a hydrated surface. High-energy synchrotron X-ray pair distribution function analysis combined with ab initio calculations on the specific hydrated surface are carried out to reveal the local structure distortion that is responsible for the unusual negative thermal expansion.

An efficient constraint to account for mistuning effects in the optimal design of engine rotors

NASA Technical Reports Server (NTRS)

Murthy, Durbha V.; Pierre, Christophe; Ottarsson, Gisli

1992-01-01

Blade-to-blade differences in structural properties, unavoidable in practice due to manufacturing tolerances, can have significant influence on the vibratory response of engine rotor blade. Accounting for these differences, also known as mistuning, in design and in optimization procedures is generally not possible. This note presents an easily calculated constraint that can be used in design and optimization procedures to control the sensitivity of final designs to mistuning.

International Symposium on Solute-Solute-Solvent Interactions (7th) Held at Reading, United Kingdom on 15-19 July 1985.

DTIC Science & Technology

1985-07-19

analytical, integral equation methods can be applied to the problem of elucidating the detailed structural properties of strongly interacting molecu- lar...curve. r. I equation -)f sate to calculate phase diagrams and critical irv,: for polar-non polar systems is described. Measurements with the .- r...FRANCE The fundamentai] equations of the Onsager approach of transport properties in linear response are summarized. From a reformula- tion of the

Optical properties of YbMnBi2: A type II Weyl semimetal candidate

NASA Astrophysics Data System (ADS)

Pal, A.; Chinotti, M.; Degiorgi, L.; Ren, W. J.; Petrovic, C.

2018-05-01

We discuss our recent optical investigation of YbMnBi2, a representative type II Weyl semimetal, by considering a simple scheme for the electronic structure, which can be embedded within a recent theoretical approach for the calculation of the excitation spectrum. Our study allows us disentangling the generic optical fingerprints of Weyl fermions, which are in broad agreement with the theoretical predictions but also challenge the present understanding of their electrodynamic response.

Enhanced superconductivity in the high pressure phase of SnAs studied from first principles

NASA Astrophysics Data System (ADS)

Sreenivasa Reddy, P. V.; Kanchana, V.; Millichamp, T. E.; Vaitheeswaran, G.; Dugdale, S. B.

2017-01-01

First principles calculations are performed using density functional theory and density functional perturbation theory for SnAs. Total energy calculations show the first order phase transition from an NaCl structure to a CsCl one at around 37 GPa, which is also confirmed from enthalpy calculations and agrees well with experimental work. Calculations of the phonon structure and hence the electron-phonon coupling, λep, and superconducting transition temperature, Tc, across the phase diagram are performed. These calculations give an ambient pressure Tc, in the NaCl structure, of 3.08 K, in good agreement with experiment whilst at the transition pressure, in the CsCl structure, a drastically increased value of Tc = 12.2 K is found. Calculations also show a dramatic increase in the electronic density of states at this pressure. The lowest energy acoustic phonon branch in each structure also demonstrates some softening effects. Electronic structure calculations of the Fermi surface in both phases are presented for the first time as well as further calculations of the generalised susceptibility with the inclusion of matrix elements. These calculations indicate that the softening is not derived from Fermi surface nesting and it is concluded to be due to a wavevector-dependent enhancement of the electron-phonon coupling.

Effect of Aluminum on Characterization of ZnTe/n-Si Heterojunction Photo detector

NASA Astrophysics Data System (ADS)

Maki, Samir A.; Hassun, Hanan K.

2018-05-01

Aluminum doped zinc telluride ZnTenSi thin films of (400nm) thickness with (005 01 015 and 02) wt % were deposited on the glass substrate and nSi wafer to fabricate ZnTenSi heterojunction Photodetector by using thermal vacuum evaporation technique Structural optical electrical and photovoltaic properties are investigated for the samples XRD analysis shows that all the deposited ZnTenSi films show polycrystalline structure with cubic phases and highest sharp peak corresponding to (111) planes and from AFM images shows the surface roughness increase with increase Al percentage ratio The optical absorption measurement of the films was find from transmittance ranges in the variety of wavelength (400 1000) nm and the optical energy band gap decrease from 224 eV to 186 eV dependent upon the Aluminum ratio in the films moreover our studies contain the calculation of the electrical properties of hetero junction were obtained via IV (dark and light condition) and C V measurement The photoelectric properties indicated rise illumination current of heterojunctions through increasing both of incident lighting intensity and Aluminum dopant The values of specific detectivity and quantum efficiency are calculated for all samples also the best spectral response occurs when Al doping ratio 02% The high photo sensitivity and comparatively fast response haste are attributable to in height crystal quality of the [ZnTe ] thin films.

Structural system reliability calculation using a probabilistic fault tree analysis method

NASA Technical Reports Server (NTRS)

Torng, T. Y.; Wu, Y.-T.; Millwater, H. R.

1992-01-01

The development of a new probabilistic fault tree analysis (PFTA) method for calculating structural system reliability is summarized. The proposed PFTA procedure includes: developing a fault tree to represent the complex structural system, constructing an approximation function for each bottom event, determining a dominant sampling sequence for all bottom events, and calculating the system reliability using an adaptive importance sampling method. PFTA is suitable for complicated structural problems that require computer-intensive computer calculations. A computer program has been developed to implement the PFTA.

Impact of one-dimensional photonic crystal back reflector in thin-film c-Si solar cells on efficiency

NASA Astrophysics Data System (ADS)

Jalali, Tahmineh

2018-05-01

In this work, the effect of one-dimensional photonic crystal on optical absorption, which is implemented at the back side of thin-film crystalline silicon (c-Si) solar cells, is extensively discussed. The proposed structure acts as a Bragg reflector which reflects back light to the active layer as well as nanograting which couples the incident light to enhance optical absorption. To understand the optical mechanisms responsible for the enhancement of optical absorption, quantum efficiency and current density for all structures are calculated and the effect of influential parameters, such as grating period is investigated. The results confirm that our proposed structure have a great deal for substantial efficiency enhancement in a broad range from 400 to 1100 nm.

Theoretical investigation of the structural, electronic, dynamical and thermal properties of YSn3 and YPb3

NASA Astrophysics Data System (ADS)

Kılıçarslan, Aynur; Salmankurt, Bahadır; Duman, Sıtkı

2017-02-01

We have performed an ab initio study of the structural, electronic, dynamical and thermal properties of the cubic AuCu3-type YSn3 and YPb3 by using the density functional theory, plane-wave pseudopotential method and a linear response scheme, within the generalized gradient approximation. An analysis of the electronic density of states at the Fermi level is found to be governed by the p states of Sn and Pb atoms with some contributions from the d states of Y atoms. The obtained phonon figures indicate that these material are dynamically stable in the cubic structure. Due to the metallic behavior of the compounds, the calculated zone-center phonon modes are triply degenerate. Also the thermal properties have been examined.

Closed coronal structures. V - Gasdynamic models of flaring loops and comparison with SMM observations

NASA Technical Reports Server (NTRS)

Peres, G.; Serio, S.; Vaiana, G.; Acton, L.; Leibacher, J.; Rosner, R.; Pallavicini, R.

1983-01-01

A time-dependent one-dimensional code incorporating energy, momentum and mass conservation equations, and taking the entire solar atmospheric structure into account, is used to investigate the hydrodynamic response of confined magnetic structures to strong heating perturbations. Model calculation results are compared with flare observations which include the light curves of spectral lines formed over a wide range of coronal flare temperatures, as well as determinations of Doppler shifts for the high temperature plasma. It is shown that the numerical simulation predictions are in good overall agreement with the observed flare coronal plasma evolution, correctly reproducing the temporal profile of X-ray spectral lines and their relative intensities. The predicted upflow velocities support the interpretation of the blueshifts as due to evaporation of chromospheric material.

Overexpression, crystallization and preliminary X-ray crystallographic analysis of the phosphotriesterase from Mycobacterium tuberculosis.

PubMed

Zhang, Liang; Chen, Ruyi; Dong, Zhe; Li, Xin

2013-01-01

Organophosphates (OPs) are extremely toxic compounds that are used as insecticides or even as chemical warfare agents. Phosphotriesterases (PHPs) are responsible for the detoxification of OPs by catalysing their degradation. Almost 100 PHP structures have been solved to date, yet the crystal structure of the phosphotriesterase from Mycobacterium tuberculosis (mPHP) remains unavailable. This study reports the first crystallization of mPHP. The crystal belonged to space group C222(1), with unit-cell parameters a = 68.03, b = 149.60, c = 74.23 Å, α = β = γ = 90°. An analytical ultracentrifugation experiment suggested that mPHP exists as a dimer in solution, even though one molecule is calculated to be present in the asymmetric unit according to the structural data.

Overexpression, crystallization and preliminary X-ray crystallographic analysis of the phosphotriesterase from Mycobacterium tuberculosis

PubMed Central

Zhang, Liang; Chen, Ruyi; Dong, Zhe; Li, Xin

2013-01-01

Organophosphates (OPs) are extremely toxic compounds that are used as insecticides or even as chemical warfare agents. Phosphotriesterases (PHPs) are responsible for the detoxification of OPs by catalysing their degradation. Almost 100 PHP structures have been solved to date, yet the crystal structure of the phosphotriesterase from Mycobacterium tuberculosis (mPHP) remains unavailable. This study reports the first crystallization of mPHP. The crystal belonged to space group C2221, with unit-cell parameters a = 68.03, b = 149.60, c = 74.23 Å, α = β = γ = 90°. An analytical ultracentrifugation experiment suggested that mPHP exists as a dimer in solution, even though one molecule is calculated to be present in the asymmetric unit according to the structural data. PMID:23295488

Displacement Threshold Energy and Recovery in an Al-Ti Nanolayered System with Intrinsic Point Defect Partitioning

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

Gerboth, Matthew D.; Setyawan, Wahyu; Henager, Charles H.

2014-01-07

A method is established and validated using molecular dynamics (MD) to determine the displacement threshold energies as Ed in nanolayered, multilayered systems of dissimilar metals. The method is applied to specifically oriented nanolayered films of Al-Ti where the crystal structure and interface orientations are varied in atomic models and Ed is calculated. Methods for defect detection are developed and discussed based on prior research in the literature and based on specific crystallographic directions available in the nanolayered systems. These are compared and contrasted to similar calculations in corresponding bulk materials, including fcc Al, fcc Ti, hcp Al, and hcp Ti.more » In all cases, the calculated Ed in the multilayers are intermediate to the corresponding bulk values but exhibit some important directionality. In the nanolayer, defect detection demonstrated systematic differences in the behavior of Ed in each layer. Importantly, collision cascade damage exhibits significant defect partitioning within the Al and Ti layers that is hypothesized to be an intrinsic property of dissimilar nanolayered systems. This type of partitioning could be partly responsible for observed asymmetric radiation damage responses in many multilayered systems. In addition, a pseudo-random direction was introduced to approximate the average Ed without performing numerous simulations with random directions.« less

Modeling the SHG activities of diverse protein crystals

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

Haupert, Levi M.; DeWalt, Emma L.; Simpson, Garth J., E-mail: gsimpson@purdue.edu

2012-11-01

The origins of the diversity in the SHG signal from protein crystals are investigated and potential protein-crystal coverage by SHG microscopy is assessed. A symmetry-additive ab initio model for second-harmonic generation (SHG) activity of protein crystals was applied to assess the likely protein-crystal coverage of SHG microscopy. Calculations were performed for 250 proteins in nine point-group symmetries: a total of 2250 crystals. The model suggests that the crystal symmetry and the limit of detection of the instrument are expected to be the strongest predictors of coverage of the factors considered, which also included secondary-structural content and protein size. Much ofmore » the diversity in SHG activity is expected to arise primarily from the variability in the intrinsic protein response as well as the orientation within the crystal lattice. Two or more orders-of-magnitude variation in intensity are expected even within protein crystals of the same symmetry. SHG measurements of tetragonal lysozyme crystals confirmed detection, from which a protein coverage of ∼84% was estimated based on the proportion of proteins calculated to produce SHG responses greater than that of tetragonal lysozyme. Good agreement was observed between the measured and calculated ratios of the SHG intensity from lysozyme in tetragonal and monoclinic lattices.« less

Circuit models applied to the design of a novel uncooled infrared focal plane array structure

NASA Astrophysics Data System (ADS)

Shi, Shali; Chen, Dapeng; Li, Chaobo; Jiao, Binbin; Ou, Yi; Jing, Yupeng; Ye, Tianchun; Guo, Zheying; Zhang, Qingchuan; Wu, Xiaoping

2007-05-01

This paper describes a circuit model applied to the simulation of the thermal response frequency of a novel substrate-free single-layer bi-material cantilever microstructure used as the focal plane array (FPA) in an uncooled opto-mechanical infrared imaging system. In order to obtain a high detection of the IR object, gold (Au) is coated alternately on the silicon nitride (SiNx) cantilevers of the pixels (Shi S et al Sensors and Actuators A at press), whereas the thermal response frequency decreases (Zhao Y 2002 Dissertation University of California, Berkeley). A circuit model for such a cantilever microstructure is proposed to be applied to evaluate the thermal response performance. The pixel's thermal frequency (1/τth) is calculated to be 10 Hz under the optimized design parameters, which is compatible with the response of optical readout systems and human eyes.

Diffractive micro-optical element with nonpoint response

NASA Astrophysics Data System (ADS)

Soifer, Victor A.; Golub, Michael A.

1993-01-01

Common-use diffractive lenses have microrelief zones in the form of simple rings that provide only an optical power but do not contain any image information. They have a point-image response under point-source illumination. We must use a more complicated non-point response to focus a light beam into different light marks, letter-type images as well as for optical pattern recognition. The current presentation describes computer generation of diffractive micro- optical elements with complicated curvilinear zones of a regular piecewise-smooth structure and grey-level or staircase phase microrelief. The manufacture of non-point response elements uses the steps of phase-transfer calculation and orthogonal-scan masks generation or lithographic glass etching. Ray-tracing method is shown to be applicable in this task. Several working samples of focusing optical elements generated by computer and photolithography are presented. Using the experimental results we discuss here such applications as laser branding.

Transient Response of Shells of Revolution by Direct Integration and Modal Superposition Methods

NASA Technical Reports Server (NTRS)

Stephens, W. B.; Adelman, H. M.

1974-01-01

The results of an analytical effort to obtain and evaluate transient response data for a cylindrical and a conical shell by use of two different approaches: direct integration and modal superposition are described. The inclusion of nonlinear terms is more important than the inclusion of secondary linear effects (transverse shear deformation and rotary inertia) although there are thin-shell structures where these secondary effects are important. The advantages of the direct integration approach are that geometric nonlinear and secondary effects are easy to include and high-frequency response may be calculated. In comparison to the modal superposition technique the computer storage requirements are smaller. The advantages of the modal superposition approach are that the solution is independent of the previous time history and that once the modal data are obtained, the response for repeated cases may be efficiently computed. Also, any admissible set of initial conditions can be applied.

Absorbate-induced piezochromism in a porous molecular crystal

DOE PAGES

Hendon, Christopher H.; Wittering, Kate E.; Chen, Teng -Hao; ...

2015-02-23

Atmospherically stable porous frameworks and materials are interesting for heterogeneous solid–gas applications. One motivation is the direct and selective uptake of pollutant/hazardous gases, where the material produces a measurable response in the presence of the analyte. In this report, we present a combined experimental and theoretical rationalization for the piezochromic response of a robust and porous molecular crystal built from an extensively fluorinated trispyrazole. The electronic response of the material is directly determined by analyte uptake, which provokes a subtle lattice contraction and an observable bathochromic shift in the optical absorption onset. Selectivity for fluorinated absorbates is demonstrated, and toluenemore » is also found to crystallize within the pore. Lastly, we demonstrate the application of electronic structure calculations to predict a physicochemical response, providing the foundations for the design of electronically tunable porous solids with the chemical properties required for development of novel gas-uptake media.« less

Dynamic Behavior of Engineered Lattice Materials

PubMed Central

Hawreliak, J. A.; Lind, J.; Maddox, B.; Barham, M.; Messner, M.; Barton, N.; Jensen, B. J.; Kumar, M.

2016-01-01

Additive manufacturing (AM) is enabling the fabrication of materials with engineered lattice structures at the micron scale. These mesoscopic structures fall between the length scale associated with the organization of atoms and the scale at which macroscopic structures are constructed. Dynamic compression experiments were performed to study the emergence of behavior owing to the lattice periodicity in AM materials on length scales that approach a single unit cell. For the lattice structures, both bend and stretch dominated, elastic deflection of the structure was observed ahead of the compaction of the lattice, while no elastic deformation was observed to precede the compaction in a stochastic, random structure. The material showed lattice characteristics in the elastic response of the material, while the compaction was consistent with a model for compression of porous media. The experimental observations made on arrays of 4 × 4 × 6 lattice unit cells show excellent agreement with elastic wave velocity calculations for an infinite periodic lattice, as determined by Bloch wave analysis, and finite element simulations. PMID:27321697

Probabilistic analysis of a materially nonlinear structure

NASA Technical Reports Server (NTRS)

Millwater, H. R.; Wu, Y.-T.; Fossum, A. F.

1990-01-01

A probabilistic finite element program is used to perform probabilistic analysis of a materially nonlinear structure. The program used in this study is NESSUS (Numerical Evaluation of Stochastic Structure Under Stress), under development at Southwest Research Institute. The cumulative distribution function (CDF) of the radial stress of a thick-walled cylinder under internal pressure is computed and compared with the analytical solution. In addition, sensitivity factors showing the relative importance of the input random variables are calculated. Significant plasticity is present in this problem and has a pronounced effect on the probabilistic results. The random input variables are the material yield stress and internal pressure with Weibull and normal distributions, respectively. The results verify the ability of NESSUS to compute the CDF and sensitivity factors of a materially nonlinear structure. In addition, the ability of the Advanced Mean Value (AMV) procedure to assess the probabilistic behavior of structures which exhibit a highly nonlinear response is shown. Thus, the AMV procedure can be applied with confidence to other structures which exhibit nonlinear behavior.

A projection-based model reduction strategy for the wave and vibration analysis of rotating periodic structures

NASA Astrophysics Data System (ADS)

Beli, D.; Mencik, J.-M.; Silva, P. B.; Arruda, J. R. F.

2018-05-01

The wave finite element method has proved to be an efficient and accurate numerical tool to perform the free and forced vibration analysis of linear reciprocal periodic structures, i.e. those conforming to symmetrical wave fields. In this paper, its use is extended to the analysis of rotating periodic structures, which, due to the gyroscopic effect, exhibit asymmetric wave propagation. A projection-based strategy which uses reduced symplectic wave basis is employed, which provides a well-conditioned eigenproblem for computing waves in rotating periodic structures. The proposed formulation is applied to the free and forced response analysis of homogeneous, multi-layered and phononic ring structures. In all test cases, the following features are highlighted: well-conditioned dispersion diagrams, good accuracy, and low computational time. The proposed strategy is particularly convenient in the simulation of rotating structures when parametric analysis for several rotational speeds is usually required, e.g. for calculating Campbell diagrams. This provides an efficient and flexible framework for the analysis of rotordynamic problems.

Modelling the structure of sludge aggregates

PubMed Central

Smoczyński, Lech; Ratnaweera, Harsha; Kosobucka, Marta; Smoczyński, Michał; Kalinowski, Sławomir; Kvaal, Knut

2016-01-01

ABSTRACT The structure of sludge is closely associated with the process of wastewater treatment. Synthetic dyestuff wastewater and sewage were coagulated using the PAX and PIX methods, and electro-coagulated on aluminium electrodes. The processes of wastewater treatment were supported with an organic polymer. The images of surface structures of the investigated sludge were obtained using scanning electron microscopy (SEM). The software image analysis permitted obtaining plots log A vs. log P, wherein A is the surface area and P is the perimeter of the object, for individual objects comprised in the structure of the sludge. The resulting database confirmed the ‘self-similarity’ of the structural objects in the studied groups of sludge, which enabled calculating their fractal dimension and proposing models for these objects. A quantitative description of the sludge aggregates permitted proposing a mechanism of the processes responsible for their formation. In the paper, also, the impact of the structure of the investigated sludge on the process of sedimentation, and dehydration of the thickened sludge after sedimentation, was discussed. PMID:26549812

Assessment of concrete damage and strength degradation caused by reinforcement corrosion

NASA Astrophysics Data System (ADS)

Nepal, Jaya; Chen, Hua-Peng

2015-07-01

Structural performance deterioration of reinforced concrete structures has been extensively investigated, but very limited studies have been carried out to investigate the effect of reinforcement corrosion on time-dependent reliability with consideration of the influence of mechanical characteristics of the bond interface due to corrosion. This paper deals with how corrosion in reinforcement creates different types of defects in concrete structure and how they are responsible for the structural capacity deterioration of corrosion affected reinforced concrete structures during their service life. Cracking in cover concrete due to reinforcement corrosion is investigated by using rebar-concrete model and realistic concrete properties. The flexural strength deterioration is analytically predicted on the basis of bond strength evolution due to reinforcement corrosion, which is examined by the experimental data available. The time-dependent reliability analysis is undertaken to calculate the life time structural reliability of corrosion damaged concrete structures by stochastic deterioration modelling of reinforced concrete. The results from the numerical example show that the proposed approach is capable of evaluating the damage caused by reinforcement corrosion and also predicting the structural reliability of concrete structures during their lifecycle.

Molecular structure and the EPR calculation of the gas phase succinonitrile molecule

NASA Astrophysics Data System (ADS)

Kepceoǧlu, A.; Kılıç, H. Ş.; Dereli, Ö.

2017-02-01

Succinonitrile (i.e. butanedinitrile) is a colorless nitrile compound that can be used in the gel polymer batteries as a solid-state solvent electrolytes and has a plastic crystal structure. Prior to the molecular structure calculation of the succinonitrile molecule, the conformer analysis were calculated by using semi empirical method PM3 core type Hamiltonian and eight different conformer structures were determined. Molecular structure with energy related properties of these conformers having the lowest energy was calculated by using DFT (B3LYP) methods with 6-311++G(d,p) basis set. Possible radicals, can be formed experimentally, were modeled in this study. EPR parameters of these model radicals were calculated and then compared with that obtained experimentally.

Structure and assembly of the mouse ASC inflammasome by combined NMR spectroscopy and cryo-electron microscopy

PubMed Central

Sborgi, Lorenzo; Ravotti, Francesco; Dandey, Venkata P.; Dick, Mathias S.; Mazur, Adam; Reckel, Sina; Chami, Mohamed; Scherer, Sebastian; Huber, Matthias; Böckmann, Anja; Egelman, Edward H.; Stahlberg, Henning; Broz, Petr; Meier, Beat H.; Hiller, Sebastian

2015-01-01

Inflammasomes are multiprotein complexes that control the innate immune response by activating caspase-1, thus promoting the secretion of cytokines in response to invading pathogens and endogenous triggers. Assembly of inflammasomes is induced by activation of a receptor protein. Many inflammasome receptors require the adapter protein ASC [apoptosis-associated speck-like protein containing a caspase-recruitment domain (CARD)], which consists of two domains, the N-terminal pyrin domain (PYD) and the C-terminal CARD. Upon activation, ASC forms large oligomeric filaments, which facilitate procaspase-1 recruitment. Here, we characterize the structure and filament formation of mouse ASC in vitro at atomic resolution. Information from cryo-electron microscopy and solid-state NMR spectroscopy is combined in a single structure calculation to obtain the atomic-resolution structure of the ASC filament. Perturbations of NMR resonances upon filament formation monitor the specific binding interfaces of ASC-PYD association. Importantly, NMR experiments show the rigidity of the PYD forming the core of the filament as well as the high mobility of the CARD relative to this core. The findings are validated by structure-based mutagenesis experiments in cultured macrophages. The 3D structure of the mouse ASC-PYD filament is highly similar to the recently determined human ASC-PYD filament, suggesting evolutionary conservation of ASC-dependent inflammasome mechanisms. PMID:26464513

On the design of high-rise buildings with a specified level of reliability

NASA Astrophysics Data System (ADS)

Dolganov, Andrey; Kagan, Pavel

2018-03-01

High-rise buildings have a specificity, which significantly distinguishes them from traditional buildings of high-rise and multi-storey buildings. Steel structures in high-rise buildings are advisable to be used in earthquake-proof regions, since steel, due to its plasticity, provides damping of the kinetic energy of seismic impacts. These aspects should be taken into account when choosing a structural scheme of a high-rise building and designing load-bearing structures. Currently, modern regulatory documents do not quantify the reliability of structures. Although the problem of assigning an optimal level of reliability has existed for a long time. The article shows the possibility of designing metal structures of high-rise buildings with specified reliability. Currently, modern regulatory documents do not quantify the reliability of high-rise buildings. Although the problem of assigning an optimal level of reliability has existed for a long time. It is proposed to establish the value of reliability 0.99865 (3σ) for constructions of buildings and structures of a normal level of responsibility in calculations for the first group of limiting states. For increased (construction of high-rise buildings) and reduced levels of responsibility for the provision of load-bearing capacity, it is proposed to assign respectively 0.99997 (4σ) and 0.97725 (2σ). The coefficients of the use of the cross section of a metal beam for different levels of security are given.

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

Morris, J.R.; Lu, Z.; Ring, D.M.

We have examined a variety of structures for the {l_brace}510{r_brace} symmetric tilt boundary in Si and Ge, using tight-binding and first-principles calculations. These calculations show that the observed structure in Si is the lowest-energy structure, despite the fact that it is more complicated than what is necessary to preserve fourfold coordination. Contrary to calculations using a Tersoff potential, first-principles calculations show that the energy depends strongly upon the structure. A recently developed tight-binding model for Si produces results in very good agreement with the first-principles calculations. Electronic density of states calculations based upon this model show no evidence of midgapmore » states and little evidence of electronic states localized to the grain boundary. {copyright} {ital 1998} {ital The American Physical Society}« less

Accelerating molecular property calculations with nonorthonormal Krylov space methods

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

Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D.

Here, we formulate Krylov space methods for large eigenvalue problems and linear equation systems that take advantage of decreasing residual norms to reduce the cost of matrix-vector multiplication. The residuals are used as subspace basis without prior orthonormalization, which leads to generalized eigenvalue problems or linear equation systems on the Krylov space. These nonorthonormal Krylov space (nKs) algorithms are favorable for large matrices with irregular sparsity patterns whose elements are computed on the fly, because fewer operations are necessary as the residual norm decreases as compared to the conventional method, while errors in the desired eigenpairs and solution vectors remainmore » small. We consider real symmetric and symplectic eigenvalue problems as well as linear equation systems and Sylvester equations as they appear in configuration interaction and response theory. The nKs method can be implemented in existing electronic structure codes with minor modifications and yields speed-ups of 1.2-1.8 in typical time-dependent Hartree-Fock and density functional applications without accuracy loss. The algorithm can compute entire linear subspaces simultaneously which benefits electronic spectra and force constant calculations requiring many eigenpairs or solution vectors. The nKs approach is related to difference density methods in electronic ground state calculations, and particularly efficient for integral direct computations of exchange-type contractions. By combination with resolution-of-the-identity methods for Coulomb contractions, three- to fivefold speed-ups of hybrid time-dependent density functional excited state and response calculations are achieved.« less

Accelerating molecular property calculations with nonorthonormal Krylov space methods

DOE PAGES

Furche, Filipp; Krull, Brandon T.; Nguyen, Brian D.; ...

2016-05-03

Here, we formulate Krylov space methods for large eigenvalue problems and linear equation systems that take advantage of decreasing residual norms to reduce the cost of matrix-vector multiplication. The residuals are used as subspace basis without prior orthonormalization, which leads to generalized eigenvalue problems or linear equation systems on the Krylov space. These nonorthonormal Krylov space (nKs) algorithms are favorable for large matrices with irregular sparsity patterns whose elements are computed on the fly, because fewer operations are necessary as the residual norm decreases as compared to the conventional method, while errors in the desired eigenpairs and solution vectors remainmore » small. We consider real symmetric and symplectic eigenvalue problems as well as linear equation systems and Sylvester equations as they appear in configuration interaction and response theory. The nKs method can be implemented in existing electronic structure codes with minor modifications and yields speed-ups of 1.2-1.8 in typical time-dependent Hartree-Fock and density functional applications without accuracy loss. The algorithm can compute entire linear subspaces simultaneously which benefits electronic spectra and force constant calculations requiring many eigenpairs or solution vectors. The nKs approach is related to difference density methods in electronic ground state calculations, and particularly efficient for integral direct computations of exchange-type contractions. By combination with resolution-of-the-identity methods for Coulomb contractions, three- to fivefold speed-ups of hybrid time-dependent density functional excited state and response calculations are achieved.« less

Calculation of the superconducting transition temperature of a graphene layer doped with titanium and palladium

NASA Astrophysics Data System (ADS)

Vazquez, Gerardo; Magana, Fernando; Salas-Torres, Osiris

We explore the structural interactions between graphene and transition metals such as palladium (Pd) and titanium (Ti) and the possibility of inducing superconductivity in a graphene sheet in two cases, one by doping its surface with palladium atoms sit on the center of the hexagons of the graphene layer and other by covering the graphene layer with two layers of titanium metal atoms. The results here were obtained from first-principles density functional theory in the local density approximation. The Quantum-Espresso package was used with norm conserving pseudopotentials. All of the structures considered were relaxed to their minimum energy configuration. Phonon frequencies were calculated using the linear-response technique on several phonon wave-vector mesh. The electron-phonon coupling parameter was calculated with several electron momentum k-mesh. The superconducting critical temperature was estimated using the Allen-Dynes formula with μ* = 0.1 - 0.15. We note that palladium and titanium are good candidate materials to show a metal-to-superconductor transition. We thank Dirección General de Asuntos del Personal Académico de la Universidad Nacional Autónoma de México, partial financial support by Grant IN-106514 and we also thank Miztli Super-Computing center the technical assistance.

Electromagnetic and neutral-weak response functions of 4He and 12C

NASA Astrophysics Data System (ADS)

Lovato, A.; Gandolfi, S.; Carlson, J.; Pieper, Steven C.; Schiavilla, R.

2015-06-01

Background: A major goal of nuclear theory is to understand the strong interaction in nuclei as it manifests itself in terms of two- and many-body forces among the nuclear constituents, the protons and neutrons, and the interactions of these constituents with external electroweak probes via one- and many-body currents. Purpose: The objective of the present work is to calculate the quasielastic electroweak response functions in light nuclei within the realistic dynamical framework outlined above. These response functions determine the inclusive cross section as function of the lepton momentum and energy transfers. Methods: Their ab initio calculation is a very challenging quantum many-body problem, since it requires summation over the entire excitation spectrum of the nucleus and inclusion in the electroweak currents of one- and many-body terms. Green's functions Monte Carlo methods allow one to circumvent both difficulties by computing the response in imaginary time (the so-called Euclidean response) and hence summing implicitly over the bound and continuum states of the nucleus, and by implementing specific algorithms designed to deal with the complicated spin-isospin structure of nuclear many-body operators. Results: Theoretical predictions for 4He and 12C, confirmed by experiment in the electromagnetic case, show that two-body currents generate excess transverse strength from threshold to the quasielastic to the dip region and beyond. Conclusions: These results challenge the conventional picture of quasielastic inclusive scattering as being largely dominated by single-nucleon knockout processes.

Electromagnetic and neutral-weak response functions of 4He and 12C

DOE PAGES

Lovato, A.; Gandolfi, Stefano; Carlson, Joseph Allen; ...

2015-06-04

A major goal of nuclear theory is to understand the strong interaction in nuclei as it manifests itself in terms of two- and many-body forces among the nuclear constituents, the protons and neutrons, and the interactions of these constituents with external electroweak probes via one- and many-body currents. The objective of the present work is to calculate the quasielastic electroweak response functions in light nuclei within the realistic dynamical framework outlined above. These response functions determine the inclusive cross section as function of the lepton momentum and energy transfers. Their ab initio calculation is a very challenging quantum many-body problem,more » since it requires summation over the entire excitation spectrum of the nucleus and inclusion in the electroweak currents of one- and many-body terms. Green's functions Monte Carlo methods allow one to circumvent both difficulties by computing the response in imaginary time (the so-called Euclidean response) and hence summing implicitly over the bound and continuum states of the nucleus, and by implementing specific algorithms designed to deal with the complicated spin-isospin structure of nuclear many-body operators. Theoretical predictions for 4He and 12C, confirmed by experiment in the electromagnetic case, show that two-body currents generate excess transverse strength from threshold to the quasielastic to the dip region and beyond. In conclusion, these results challenge the conventional picture of quasielastic inclusive scattering as being largely dominated by single-nucleon knockout processes.« less

Forced Response Analysis of a Fan with Boundary Layer Inlet Distortion

NASA Technical Reports Server (NTRS)

Bakhle, Milind A.; Reddy, T. S. R.; Coroneos, Rula M.

2014-01-01

Boundary layer ingesting propulsion systems have the potential to significantly reduce fuel burn for future generations of commercial aircraft, but these systems must be designed to overcome the challenge of high dynamic stresses in fan blades due to forced response. High dynamic stresses can lead to high cycle fatigue failures. High-fidelity computational analysis of the fan aeromechanics is integral to an ongoing effort to design a boundary layer ingesting inlet and fan for a wind-tunnel test. An unsteady flow solution from a Reynoldsaveraged Navier Stokes analysis of a coupled inlet-fan system is used to calculate blade unsteady loading and assess forced response of the fan to distorted inflow. Conducted prior to the mechanical design of a fan, the initial forced response analyses performed in this study provide an early look at the levels of dynamic stresses that are likely to be encountered. For the boundary layer ingesting inlet, the distortion contains strong engine order excitations that act simultaneously. The combined effect of these harmonics was considered in the calculation of the forced response stresses. Together, static and dynamic stresses can provide the information necessary to evaluate whether the blades are likely to fail due to high cycle fatigue. Based on the analyses done, the overspeed condition is likely to result in the smallest stress margin in terms of the mean and alternating stresses. Additional work is ongoing to expand the analyses to off-design conditions, on-resonance conditions, and to include more detailed modeling of the blade structure.

Analysis and Sizing for Transient Thermal Heating of Insulated Aerospace Vehicle Structures

NASA Technical Reports Server (NTRS)

Blosser, Max L.

2012-01-01

An analytical solution was derived for the transient response of an insulated structure subjected to a simplified heat pulse. The solution is solely a function of two nondimensional parameters. Simpler functions of these two parameters were developed to approximate the maximum structural temperature over a wide range of parameter values. Techniques were developed to choose constant, effective thermal properties to represent the relevant temperature and pressure-dependent properties for the insulator and structure. A technique was also developed to map a time-varying surface temperature history to an equivalent square heat pulse. Equations were also developed for the minimum mass required to maintain the inner, unheated surface below a specified temperature. In the course of the derivation, two figures of merit were identified. Required insulation masses calculated using the approximate equation were shown to typically agree with finite element results within 10%-20% over the relevant range of parameters studied.

Chemically directing d-block heterometallics to nanocrystal surfaces as molecular beacons of surface structure

DOE PAGES

Rosen, Evelyn L.; Gilmore, Keith; Sawvel, April M.; ...

2015-07-28

Our understanding of structure and bonding in nanoscale materials is incomplete without knowledge of their surface structure. Needed are better surveying capabilities responsive not only to different atoms at the surface, but also their respective coordination environments. We report here that d-block organometallics, when placed at nanocrystal surfaces through heterometallic bonds, serve as molecular beacons broadcasting local surface structure in atomic detail. This unique ability stems from their elemental specificity and the sensitivity of their d-orbital level alignment to local coordination environment, which can be assessed spectroscopically. Re-surfacing cadmium and lead chalcogenide nanocrystals with iron- or ruthenium-based molecular beacons ismore » readily accomplished with trimethylsilylated cyclopentadienyl metal carbonyls. For PbSe nanocrystals with iron-based beacons, we show how core-level X-ray spectroscopies and DFT calculations enrich our understanding of both charge and atomic reorganization at the surface when beacons are bound.« less

Thermostability in rubredoxin and its relationship to mechanical rigidity

NASA Astrophysics Data System (ADS)

Rader, A. J.

2010-03-01

The source of increased stability in proteins from organisms that thrive in extreme thermal environments is not well understood. Previous experimental and theoretical studies have suggested many different features possibly responsible for such thermostability. Many of these thermostabilizing mechanisms can be accounted for in terms of structural rigidity. Thus a plausible hypothesis accounting for this remarkable stability in thermophilic enzymes states that these enzymes have enhanced conformational rigidity at temperatures below their native, functioning temperature. Experimental evidence exists to both support and contradict this supposition. We computationally investigate the relationship between thermostability and rigidity using rubredoxin as a case study. The mechanical rigidity is calculated using atomic models of homologous rubredoxin structures from the hyperthermophile Pyrococcus furiosus and mesophile Clostridium pasteurianum using the FIRST software. A global increase in structural rigidity (equivalently a decrease in flexibility) corresponds to an increase in thermostability. Locally, rigidity differences (between mesophilic and thermophilic structures) agree with differences in protection factors.

An Aeroelastic Evaluation of the Flexible Thermal Protection System for an Inatable Aerodynamic Decelerator

NASA Astrophysics Data System (ADS)

Goldman, Benjamin D.

The purpose of this dissertation is to study the aeroelastic stability of a proposed flexible thermal protection system (FTPS) for the NASA Hypersonic Inflatable Aerodynamic Decelerator (HIAD). A flat, square FTPS coupon exhibits violent oscillations during experimental aerothermal testing in NASA's 8 Foot High Temperature Tunnel, leading to catastrophic failure. The behavior of the structural response suggested that aeroelastic flutter may be the primary instability mechanism, prompting further experimental investigation and theoretical model development. Using Von Karman's plate theory for the panel-like structure and piston theory aerodynamics, a set of aeroelastic models were developed and limit cycle oscillations (LCOs) were calculated at the tunnel flow conditions. Similarities in frequency content of the theoretical and experimental responses indicated that the observed FTPS oscillations were likely aeroelastic in nature, specifically LCO/flutter. While the coupon models can be used for comparison with tunnel tests, they cannot predict accurately the aeroelastic behavior of the FTPS in atmospheric flight. This is because the geometry of the flight vehicle is no longer a flat plate, but rather (approximately) a conical shell. In the second phase of this work, linearized Donnell conical shell theory and piston theory aerodynamics are used to calculate natural modes of vibration and flutter dynamic pressures for various structural models composed of one or more conical shells resting on several circumferential elastic supports. When the flight vehicle is approximated as a single conical shell without elastic supports, asymmetric flutter in many circumferential waves is observed. When the elastic supports are included, the shell flutters symmetrically in zero circumferential waves. Structural damping is found to be important in this case, as "hump-mode" flutter is possible. Aeroelastic models that consider the individual FTPS layers as separate shells exhibit asymmetric flutter at high dynamic pressures relative to the single shell models. Parameter studies also examine the effects of tension, shear modulus reduction, and elastic support stiffness. Limitations of a linear structural model and piston theory aerodynamics prompted a more elaborate evaluation of the flight configuration. Using nonlinear Donnell conical shell theory for the FTPS structure, the pressure buckling and aeroelastic limit cycle oscillations were studied for a single elastically-supported conical shell. While piston theory was used initially, a time-dependent correction factor was derived using transform methods and potential flow theory to calculate more accurately the low Mach number supersonic flow. Three conical shell geometries were considered: a 3-meter diameter 70° shell, a 3.7-meter 70° shell, and a 6-meter diameter 70° shell. The 6-meter configuration was loaded statically and the results were compared with an experimental load test of a 6-meter HIAD vehicle. Though agreement between theoretical and experimental strains was poor, circumferential wrinkling phenomena observed during the experiments was captured by the theory and axial deformations were qualitatively similar in shape. With piston theory aerodynamics, the nonlinear flutter dynamic pressures of the 3-meter configuration were in agreement with the values calculated using linear theory, and the limit cycle amplitudes were generally on the order of the shell thickness. Pre-buckling pressure loads and the aerodynamic pressure correction factor were studied for all geometries, and these effects resulted in significantly lower flutter boundaries compared with piston theory alone. In the final phase of this work, the existing linear and nonlinear FTPS shell models were coupled with NASA's FUN3D Reynolds Averaged Navier Stokes CFD code, allowing for the most physically realistic flight predictions. For the linear shell structural model, the elastically-supported shell natural modes were mapped to a CFD grid of a 6-meter HIAD vehicle, and a linear structural dynamics solver internal to the CFD code was used to compute the aeroelastic response. Aerodynamic parameters for a proposed HIAD re-entry trajectory were obtained, and aeroelastic solutions were calculated at three points in the trajectory: Mach 1, Mach 2, and Mach 11 (peak dynamic pressure). No flutter was found at any of these conditions using the linear method, though oscillations (of uncertain origin) on the order of the shell thickness may be possible in the transonic regime. For the nonlinear shell structural model, a set of assumed sinusoidal modes were mapped to the CFD grid, and the linear structural dynamics equations were replaced by a nonlinear ODE solver for the conical shell equations. Successful calculation and restart of the nonlinear dynamic aeroelastic solutions was demonstrated. Preliminary results indicated that dynamic instabilities may be possible at Mach 1 and 2, with a completely stable solution at Mach 11, though further study is needed. A major benefit of this implementation is that the coefficients and mode shapes for the nonlinear conical shell may be replaced with those of other types of structures, greatly expanding the aeroelastic capabilities of FUN3D.

A physical parameter method for the design of broad-band X-ray imaging systems to do coronal plasma diagnostics

NASA Technical Reports Server (NTRS)

Kahler, S.; Krieger, A. S.

1978-01-01

The technique commonly used for the analysis of data from broad-band X-ray imaging systems for plasma diagnostics is the filter ratio method. This requires the use of two or more broad-band filters to derive temperatures and line-of-sight emission integrals or emission measure distributions as a function of temperature. Here an alternative analytical approach is proposed in which the temperature response of the imaging system is matched to the physical parameter being investigated. The temperature response of a system designed to measure the total radiated power along the line of sight of any coronal structure is calculated. Other examples are discussed.

Impact of nuclear transmutations on the primary damage production: The example of Ni based steels

NASA Astrophysics Data System (ADS)

Luneville, Laurence; Sublet, Jean Christphe; Simeone, David

2018-07-01

The recent nuclear evaluations describe more accurately the elastic and inelastic neutron-atoms interactions and allow calculating more realistically primary damage induced by nuclear reactions. Even if these calculations do not take into account relaxation processes occurring at the end of the displacement cascade (calculations are performed within the Binary Collision Approximation), they can accurately describe primary and recoil spectra in different reactors opening the door for simulating aging of nuclear materials with Ion Beam facilities. Since neutrons are only sensitive to isotopes, these spectra must be calculated weighting isotope spectra by the isotopic composition of materials under investigation. To highlight such a point, primary damage are calculated in pure Ni exhibiting a meta-stable isotope produced under neutron flux by inelastic neutron-isotope processes. These calculations clearly point out that the instantaneous primary damage production, the displacement per atom rate (dpa/s), responsible for the micro-structure evolution, strongly depends on the 59N i isotopic fractions closely related to the inelastic neutron isotope processes. Since the isotopic composition of the meta-stable isotope vanishes for large fluences, the long term impact of this isotope does not largely modify drastically the total dpa number in Ni based steels materials irradiate in nuclear plants.

The calculation of theoretical chromospheric models and the interpretation of the solar spectrum

NASA Technical Reports Server (NTRS)

Avrett, Eugene H.

1994-01-01

Since the early 1970s we have been developing the extensive computer programs needed to construct models of the solar atmosphere and to calculate detailed spectra for use in the interpretation of solar observations. This research involves two major related efforts: work by Avrett and Loeser on the Pandora computer program for non-LTE modeling of the solar atmosphere including a wide range of physical processes, and work by Kurucz on the detailed synthesis of the solar spectrum based on opacity data for over 58 million atomic and molecular lines. Our goals are to determine models of the various features observed on the sun (sunspots, different components of quiet and active regions, and flares) by means of physically realistic models, and to calculate detailed spectra at all wavelengths that match observations of those features. These two goals are interrelated: discrepancies between calculated and observed spectra are used to determine improvements in the structure of the models, and in the detailed physical processes used in both the model calculations and the spectrum calculations. The atmospheric models obtained in this way provide not only the depth variation of various atmospheric parameters, but also a description of the internal physical processes that are responsible for nonradiative heating, and for solar activity in general.

The calculation of theoretical chromospheric models and the interpretation of solar spectra from rockets and spacecraft

NASA Technical Reports Server (NTRS)

Avrett, Eugene H.

1993-01-01

Since the early 1970s we have been developing the extensive computer programs needed to construct models of the solar atmosphere and to calculate detailed spectra for use in the interpretation of solar observations. This research involves two major related efforts: work by Avrett and Loeser on the Pandora computer program for non-LTE modeling of the solar atmosphere including a wide range of physical processes, and work by Kurucz on the detailed synthesis of the solar spectrum based on opacity data for over 58 million atomic and molecular lines. Our goals are to determine models of the various features observed on the Sun (sunspots, different components of quiet and active regions, and flares) by means of physically realistic models, and to calculate detailed spectra at all wavelengths that match observations of those features. These two goals are interrelated: discrepancies between calculated and observed spectra are used to determine improvements in the structure of the models, and in the detailed physical processes used in both the model calculations and the spectrum calculations. The atmospheric models obtained in this way provide not only the depth variation of various atmospheric parameters, but also a description of the internal physical processes that are responsible for non-radiative heating, and for solar activity in general.

User's guide to computer programs JET 5A and CIVM-JET 5B to calculate the large elastic-plastic dynamically-induced deformations of multilayer partial and/or complete structural rings

NASA Technical Reports Server (NTRS)

Wu, R. W. H.; Stagliano, T. R.; Witmer, E. A.; Spilker, R. L.

1978-01-01

These structural ring deflections lie essentially in one plane and, hence, are called two-dimensional (2-d). The structural rings may be complete or partial; the former may be regarded as representing a fragment containment ring while the latter may be viewed as a 2-d fragment-deflector structure. These two types of rings may be either free or supported in various ways (pinned-fixed, locally clamped, elastic-foundation supported, mounting-bracket supported, etc.). The initial geometry of each ring may be circular or arbitrarily curved; uniform-thickness or variable-thickness rings may be analyzed. Strain-hardening and strain-rate effects of initially-isotropic material are taken into account. An approximate analysis utilizing kinetic energy and momentum conservation relations is used to predict the after-impact velocities of each fragment and of the impact-affected region of the ring; this procedure is termed the collision-imparted velocity method (CIVM) and is used in the CIVM-JET 5 B program. This imparted-velocity information is used in conjunction with a finite-element structural response computation code to predict the transient, large-deflection, elastic-plastic responses of the ring. Similarly, the equations of motion of each fragment are solved in small steps in time. Provisions are made in the CIVM-JET 5B code to analyze structural ring response to impact attack by from 1 to 3 fragments, each with its own size, mass, translational velocity components, and rotational velocity. The effects of friction between each fragment and the impacted ring are included.

Fermi Surface as a Driver for the Shape-Memory Effect in AuZn

NASA Astrophysics Data System (ADS)

Lashley, Jason

2005-03-01

Martensites are materials that undergo diffusionless, solid-state transitions. The martensitic transition yields properties that depend on the history of the material and if reversible can allow it to recover its previous shape after plastic deformation. This is known as the shape-memory effect (SME). We have succeeded in identifying the operative electronic mechanism responsible for the martensitic transition in the shape-memory alloy AuZn by using Fermi-surface measurements (de Haas-van Alphen oscillations) and band-structure calculations. Our findings suggest that electronic band structure gives rise to special features on the Fermi surface that is important to consider in the design of SME alloys.

Stress-dependence of kinetic transitions at atomistic defects

NASA Astrophysics Data System (ADS)

Ball, S. L.; Alexander, K. C.; Schuh, C. A.

2018-01-01

The full second-rank activation volume tensors associated with vacancy migration in FCC copper and HCP titanium as well as transition events in the Σ5 (2 1 0) grain boundary in copper are calculated and analyzed. The full tensorial results quantitatively illustrate how the conventional use of an activation volume scalar in atomistic studies of the kinetic processes of complex defects can miss important stress dependencies, in that neither hydrostatic pressure nor deviatoric stress dependencies can be considered alone as dominating the response. The results speak to the importance of anisotropies in the stress-dependence of atomistic kinetics, including crystal structure anisotropy, elastic anisotropy, and defect structure or migration-path anisotropies.

First-principles study of crystal structure, elastic stiffness constants, piezoelectric constants, and spontaneous polarization of orthorhombic Pna21-M2O3 (M = Al, Ga, In, Sc, Y)

NASA Astrophysics Data System (ADS)

Shimada, Kazuhiro

2018-03-01

We perform first-principles calculations to investigate the crystal structure, elastic and piezoelectric properties, and spontaneous polarization of orthorhombic M2O3 (M = Al, Ga, In, Sc, Y) with Pna21 space group based on density functional theory. The lattice parameters, full elastic stiffness constants, piezoelectric stress and strain constants, and spontaneous polarization are successfully predicted. Comparison with available experimental and computational results indicates the validity of our computational results. Detailed analysis of the results clarifies the difference in the bonding character and the origin of the strong piezoelectric response and large spontaneous polarization.

An ignition key for atomic-scale engines

NASA Astrophysics Data System (ADS)

Dundas, Daniel; Cunningham, Brian; Buchanan, Claire; Terasawa, Asako; Paxton, Anthony T.; Todorov, Tchavdar N.

2012-10-01

A current-carrying resonant nanoscale device, simulated by non-adiabatic molecular dynamics, exhibits sharp activation of non-conservative current-induced forces with bias. The result, above the critical bias, is generalized rotational atomic motion with a large gain in kinetic energy. The activation exploits sharp features in the electronic structure, and constitutes, in effect, an ignition key for atomic-scale motors. A controlling factor for the effect is the non-equilibrium dynamical response matrix for small-amplitude atomic motion under current. This matrix can be found from the steady-state electronic structure by a simpler static calculation, providing a way to detect the likely appearance, or otherwise, of non-conservative dynamics, in advance of real-time modelling.

First- and second-order sensitivity analysis of linear and nonlinear structures

NASA Technical Reports Server (NTRS)

Haftka, R. T.; Mroz, Z.

1986-01-01

This paper employs the principle of virtual work to derive sensitivity derivatives of structural response with respect to stiffness parameters using both direct and adjoint approaches. The computations required are based on additional load conditions characterized by imposed initial strains, body forces, or surface tractions. As such, they are equally applicable to numerical or analytical solution techniques. The relative efficiency of various approaches for calculating first and second derivatives is assessed. It is shown that for the evaluation of second derivatives the most efficient approach is one that makes use of both the first-order sensitivities and adjoint vectors. Two example problems are used for demonstrating the various approaches.

Structural reliability analysis of laminated CMC components

NASA Technical Reports Server (NTRS)

Duffy, Stephen F.; Palko, Joseph L.; Gyekenyesi, John P.

1991-01-01

For laminated ceramic matrix composite (CMC) materials to realize their full potential in aerospace applications, design methods and protocols are a necessity. The time independent failure response of these materials is focussed on and a reliability analysis is presented associated with the initiation of matrix cracking. A public domain computer algorithm is highlighted that was coupled with the laminate analysis of a finite element code and which serves as a design aid to analyze structural components made from laminated CMC materials. Issues relevant to the effect of the size of the component are discussed, and a parameter estimation procedure is presented. The estimation procedure allows three parameters to be calculated from a failure population that has an underlying Weibull distribution.