Information-geometric measures as robust estimators of connection strengths and external inputs.

PubMed

Tatsuno, Masami; Fellous, Jean-Marc; Amari, Shun-Ichi

2009-08-01

Information geometry has been suggested to provide a powerful tool for analyzing multineuronal spike trains. Among several advantages of this approach, a significant property is the close link between information-geometric measures and neural network architectures. Previous modeling studies established that the first- and second-order information-geometric measures corresponded to the number of external inputs and the connection strengths of the network, respectively. This relationship was, however, limited to a symmetrically connected network, and the number of neurons used in the parameter estimation of the log-linear model needed to be known. Recently, simulation studies of biophysical model neurons have suggested that information geometry can estimate the relative change of connection strengths and external inputs even with asymmetric connections. Inspired by these studies, we analytically investigated the link between the information-geometric measures and the neural network structure with asymmetrically connected networks of N neurons. We focused on the information-geometric measures of orders one and two, which can be derived from the two-neuron log-linear model, because unlike higher-order measures, they can be easily estimated experimentally. Considering the equilibrium state of a network of binary model neurons that obey stochastic dynamics, we analytically showed that the corrected first- and second-order information-geometric measures provided robust and consistent approximation of the external inputs and connection strengths, respectively. These results suggest that information-geometric measures provide useful insights into the neural network architecture and that they will contribute to the study of system-level neuroscience.

SFG experiment and ab initio study of the chemisorption of CN - on low-index platinum surfaces

NASA Astrophysics Data System (ADS)

Tadjeddine, M.; Flament, J.-P.; Le Rille, A.; Tadjeddine, A.

2006-05-01

A dual analysis is proposed in order to have a better understanding of the adsorption of the cyanide ions on a platinum electrode. The SFG (Sum Frequency Generation) spectroscopy allows the in situ vibrational study and the SFG spectra of the CN - species adsorbed on single crystal Pt electrode allow a systematic study of the low-index platinum surfaces. This experimental work is supported by ab initio calculations using density functional theory and cluster models. For each surface orientation and each geometry, a cluster model of 20-30 Pt atoms has been built in order to interpret the chemisorption of the CN - ions through four kinds of adsorption geometry: on-top or bridge site, bonding via C or N atoms. Geometries have been optimized and adsorption energies, electronic properties and vibrational frequencies have been computed. From the electronic properties, we can propose an analysis of the bonding mechanism for each studied kind of adsorption. The SFG spectra of the CN -/Pt(1 1 1) system present an unique resonance owing to the top C adsorption. It is mainly the same for the CN -/Pt(1 0 0) system. It is also the case for the SFG spectra of the CN -/Pt(1 1 0) system recorded at negative electrochemical voltage; at more positive voltage, a second resonance appears at a lower frequency, owing to the top N adsorption. Experimental and theoretical values of the C-N stretching frequencies are in excellent agreement.

Simulations of the heat exchange in thermoplastic injection molds manufactured by additive techniques

NASA Astrophysics Data System (ADS)

Daldoul, Wafa; Toulorge, Thomas; Vincent, Michel

2017-10-01

The cost and quality of complex parts manufactured by thermoplastic injection is traditionally limited by design constraints on the cooling system of the mold. A possible solution is to create the mold by additive manufacturing, which makes it possible to freely design the cooling channels. Such molds normally contain hollow parts (alveoli) in order to decrease their cost. However, the complex geometry of the cooling channels and the alveoli makes it difficult to predict the performance of the cooling system. This work aims to compute the heat exchanges between the polymer, the mold and the cooling channels with complex geometries. An Immersed Volume approach is taken, where the different parts of the domain (i.e. the polymer, the cooling channels, the alveoli and the mold) are represented by level-sets and the thermo-mechanical properties of the materials vary smoothly at the interface between the parts. The energy and momentum equations are solved by a stabilized Finite Element method. In order to accurately resolve the large variations of material properties and the steep temperature gradients at interfaces, state-of-the art anisotropic mesh refinement techniques are employed. The filling stage of the process is neglected. In a first step, only the heat equation is solved, so that the packing stage is also disregarded. In a second step, thermo-mechanical effects occurring in the polymer during the packing stage are taken into account, which results in the injection of an additional amount of polymer that significantly influences the temperature evolution. The method is validated on the simple geometry of a center-gated disk and compared with experimental measurements. The agreement is very good. Simulations are performed on an industrial case which illustrates the ability of the method to deal with complex geometries.

On the propagation of decaying planar shock and blast waves through non-uniform channels

NASA Astrophysics Data System (ADS)

Peace, J. T.; Lu, F. K.

2018-05-01

The propagation of planar decaying shock and blast waves in non-uniform channels is investigated with the use of a two-equation approximation of the generalized CCW theory. The effects of flow non-uniformity for the cases of an arbitrary strength decaying shock and blast wave in the strong shock limit are considered. Unlike the original CCW theory, the two-equation approximation takes into account the effects of initial temporal flow gradients in the flow properties behind the shock as the shock encounters an area change. A generalized order-of-magnitude analysis is carried out to analyze under which conditions the classical area-Mach (A-M) relation and two-equation approximation are valid given a time constant of decay for the flow properties behind the shock. It is shown that the two-equation approximation extends the applicability of the CCW theory to problems where flow non-uniformity behind the shock is orders of magnitude above that for appropriate use of the A-M relation. The behavior of the two-equation solution is presented for converging and diverging channels and compared against the A-M relation. It is shown that the second-order approximation and A-M relation have good agreement for converging geometries, such that the influence of flow non-uniformity behind the shock is negligible compared to the effects of changing area. Alternatively, the two-equation approximation is shown to be strongly dependent on the initial magnitude of flow non-uniformity in diverging geometries. Further, in diverging geometries, the inclusion of flow non-uniformity yields shock solutions that tend toward an acoustic wave faster than that predicted by the A-M relation.

Cortical geometry as a determinant of brain activity eigenmodes: Neural field analysis

NASA Astrophysics Data System (ADS)

Gabay, Natasha C.; Robinson, P. A.

2017-09-01

Perturbation analysis of neural field theory is used to derive eigenmodes of neural activity on a cortical hemisphere, which have previously been calculated numerically and found to be close analogs of spherical harmonics, despite heavy cortical folding. The present perturbation method treats cortical folding as a first-order perturbation from a spherical geometry. The first nine spatial eigenmodes on a population-averaged cortical hemisphere are derived and compared with previous numerical solutions. These eigenmodes contribute most to brain activity patterns such as those seen in electroencephalography and functional magnetic resonance imaging. The eigenvalues of these eigenmodes are found to agree with the previous numerical solutions to within their uncertainties. Also in agreement with the previous numerics, all eigenmodes are found to closely resemble spherical harmonics. The first seven eigenmodes exhibit a one-to-one correspondence with their numerical counterparts, with overlaps that are close to unity. The next two eigenmodes overlap the corresponding pair of numerical eigenmodes, having been rotated within the subspace spanned by that pair, likely due to second-order effects. The spatial orientations of the eigenmodes are found to be fixed by gross cortical shape rather than finer-scale cortical properties, which is consistent with the observed intersubject consistency of functional connectivity patterns. However, the eigenvalues depend more sensitively on finer-scale cortical structure, implying that the eigenfrequencies and consequent dynamical properties of functional connectivity depend more strongly on details of individual cortical folding. Overall, these results imply that well-established tools from perturbation theory and spherical harmonic analysis can be used to calculate the main properties and dynamics of low-order brain eigenmodes.

Adaptive Meshing of Ship Air-Wake Flowfields

DTIC Science & Technology

2014-10-21

performs cut- cell operations at geometry boundaries. A second-order spatial finite-volume scheme has been incorporated with explicit first order...The cells intersected by the geometry are handled using the “cut- cell ” approach, which is basically creating arbitrary polyhedral elements with...appropriate surface boundary conditions. Any cells completely outside the computational domain are tagged external and not solved in the flow solution

Array of nanoparticles coupling with quantum-dot: Lattice plasmon quantum features

NASA Astrophysics Data System (ADS)

Salmanogli, Ahmad; Gecim, H. Selcuk

2018-06-01

In this study, we analyze the interaction of lattice plasmon with quantum-dot in order to mainly examine the quantum features of the lattice plasmon containing the photonic/plasmonic properties. Despite optical properties of the localized plasmon, the lattice plasmon severely depends on the array geometry, which may influence its quantum features such as uncertainty and the second-order correlation function. To investigate this interaction, we consider a closed system containing an array of the plasmonic nanoparticles and quantum-dot. We analyze this system with full quantum theory by which the array electric far field is quantized and the strength coupling of the quantum-dot array is analytically calculated. Moreover, the system's dynamics are evaluated and studied via the Heisenberg-Langevin equations to attain the system optical modes. We also analytically examine the Purcell factor, which shows the effect of the lattice plasmon on the quantum-dot spontaneous emission. Finally, the lattice plasmon uncertainty and its time evolution of the second-order correlation function at different spatial points are examined. These parameters are dramatically affected by the retarded field effect of the array nanoparticles. We found a severe quantum fluctuation at points where the lattice plasmon occurs, suggesting that the lattice plasmon photons are correlated.

A synthesis, X-ray crystallographic and vibrational studies of guanidinium o-nitrobenzoate hydrate. New NLO crystal in guanidinium nitrobenzoate family

NASA Astrophysics Data System (ADS)

Drozd, Marek; Daszkiewicz, Marek

2018-06-01

According to literature data the two crystals are known: guanidinium m-nitrobenzoate and guanidinium p-nitrobenzoate. Both compounds belong to noncetrosymmetric crystallographic systems are consider as second order generators in nonlinear optic (NLO). For each of these crystals the detailed crystallographic, theoretical calculations and vibrational studies were performed. It is interesting that nitrobenzoic acid create tree variety of compounds ((2) ortho-, (3) meta- and (4) para-) what any data for third member of guanidinium nitrobenzoate crystal were not known. The guanidinium o-nitrobenzoate hydrate crystal was synthesized first time. The performed X-ray crystallographic study shown that crystal belongs to space group without macroscopic symmetry center. Additionally, the vibrational spectra (intensities, frequencies and PED analysis) of investigated compound are presented. These results are compared with theoretical calculations for equilibrium geometry and vibrational properties. Furthermore, the results of the theoretical approach include HOMO and LUMO energies and first order hyperpolarizability were obtained, also. On the basis of these data the crystal was classified as second order generator. All obtained results are compared with previous literature data of guanidinium m-nitrobenzoate and guanidinium p-nitrobenzoate compounds. Surprisingly, each of examined crystal belongs to different crystallographic system and shows different vibrational properties.

Theoretical study of actinide monocarbides (ThC, UC, PuC, and AmC)

NASA Astrophysics Data System (ADS)

Pogány, Peter; Kovács, Attila; Visscher, Lucas; Konings, Rudy J. M.

2016-12-01

A study of four representative actinide monocarbides, ThC, UC, PuC, and AmC, has been performed with relativistic quantum chemical calculations. The two applied methods were multireference complete active space second-order perturbation theory (CASPT2) including the Douglas-Kroll-Hess Hamiltonian with all-electron basis sets and density functional theory with the B3LYP exchange-correlation functional in conjunction with relativistic pseudopotentials. Beside the ground electronic states, the excited states up to 17 000 cm-1 have been determined. The molecular properties explored included the ground-state geometries, bonding properties, and the electronic absorption spectra. According to the occupation of the bonding orbitals, the calculated electronic states were classified into three groups, each leading to a characteristic bond distance range for the equilibrium geometry. The ground states of ThC, UC, and PuC have two doubly occupied π orbitals resulting in short bond distances between 1.8 and 2.0 Å, whereas the ground state of AmC has significant occupation of the antibonding orbitals, causing a bond distance of 2.15 Å.

Periastron shift for a spinning test particle around naked singularities

NASA Astrophysics Data System (ADS)

Mukherjee, Sajal

2018-06-01

In the present article, we investigate the Periastron precession for a spinning test particle moving in nearly circular orbits around naked singularities. We consider two well-known solutions that can produce a spacetime with naked singularity—(a) first, the Reissner-Nordström metric, which is a static charged solution with spherical symmetry, and (b) second, the stationary, axisymmetric Kerr metric. For simplicity, we only consider the motion confined on the equatorial plane in both these cases and solve exactly the Mathisson-Papapetrou equations. In addition, we analytically compute the Periastron precession within the framework of linear spin approximation. The inclusion of the spin parameter modifies the results with nonspinning particles and also reflects some interesting properties of the naked geometries. Furthermore, we carried out a numerical approach without any assumptions to probe the large order spin values. The implication of the spin-curvature coupling in connection with the naked geometries is also discussed.

Second derivatives for approximate spin projection methods

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

Thompson, Lee M.; Hratchian, Hrant P., E-mail: hhratchian@ucmerced.edu

2015-02-07

The use of broken-symmetry electronic structure methods is required in order to obtain correct behavior of electronically strained open-shell systems, such as transition states, biradicals, and transition metals. This approach often has issues with spin contamination, which can lead to significant errors in predicted energies, geometries, and properties. Approximate projection schemes are able to correct for spin contamination and can often yield improved results. To fully make use of these methods and to carry out exploration of the potential energy surface, it is desirable to develop an efficient second energy derivative theory. In this paper, we formulate the analytical secondmore » derivatives for the Yamaguchi approximate projection scheme, building on recent work that has yielded an efficient implementation of the analytical first derivatives.« less

A numerical study of microparticle acoustophoresis driven by acoustic radiation forces and streaming-induced drag forces.

PubMed

Muller, Peter Barkholt; Barnkob, Rune; Jensen, Mads Jakob Herring; Bruus, Henrik

2012-11-21

We present a numerical study of the transient acoustophoretic motion of microparticles suspended in a liquid-filled microchannel and driven by the acoustic forces arising from an imposed standing ultrasound wave: the acoustic radiation force from the scattering of sound waves on the particles and the Stokes drag force from the induced acoustic streaming flow. These forces are calculated numerically in two steps. First, the thermoacoustic equations are solved to first order in the imposed ultrasound field taking into account the micrometer-thin but crucial thermoviscous boundary layer near the rigid walls. Second, the products of the resulting first-order fields are used as source terms in the time-averaged second-order equations, from which the net acoustic forces acting on the particles are determined. The resulting acoustophoretic particle velocities are quantified for experimentally relevant parameters using a numerical particle-tracking scheme. The model shows the transition in the acoustophoretic particle motion from being dominated by streaming-induced drag to being dominated by radiation forces as a function of particle size, channel geometry, and material properties.

Electroencephalography in ellipsoidal geometry with fourth-order harmonics.

PubMed

Alcocer-Sosa, M; Gutierrez, D

2016-08-01

We present a solution to the electroencephalographs (EEG) forward problem of computing the scalp electric potentials for the case when the head's geometry is modeled using a four-shell ellipsoidal geometry and the brain sources with an equivalent current dipole (ECD). The proposed solution includes terms up to the fourth-order ellipsoidal harmonics and we compare this new approximation against those that only considered up to second- and third-order harmonics. Our comparisons use as reference a solution in which a tessellated volume approximates the head and the forward problem is solved through the boundary element method (BEM). We also assess the solution to the inverse problem of estimating the magnitude of an ECD through different harmonic approximations. Our results show that the fourth-order solution provides a better estimate of the ECD in comparison to lesser order ones.

The guanidine and maleic acid (1:1) complex. The additional theoretical and experimental studies.

PubMed

Drozd, Marek; Dudzic, Damian

2012-04-01

On the basis of experimental literature data the theoretical studies for guanidinium and maleic acid complex with using DFT method are performed. In these studies the experimental X-ray data for two different forms of investigated crystal were used. During the geometry optimization process one equilibrium structure was found, only. According to this result the infrared spectrum for one theoretical molecule was calculated. On the basis of potential energy distribution (PED) analysis the clear-cut assignments of observed bands were performed. For the calculated molecule with energy minimum the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were obtained and graphically illustrated. The energy difference (GAP) between HOMO and LUMO was analyzed. Additionally, the nonlinear properties of this molecule were calculated. The α and β (first and second order) hyperpolarizability values are obtained. On the basis of these results the title crystal was classified as new second order NLO generator. Copyright © 2011 Elsevier B.V. All rights reserved.

A comparative study of Laplacians and Schroedinger- Lichnerowicz-Weitzenboeck identities in Riemannian and antisymplectic geometry

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

Batalin, Igor A.; I.E. Tamm Theory Division, P.N. Lebedev Physics Institute, Russian Academy of Sciences, 53 Leninsky Prospect, Moscow 119991; Bering, Klaus

2009-07-15

We introduce an antisymplectic Dirac operator and antisymplectic gamma matrices. We explore similarities between, on one hand, the Schroedinger-Lichnerowicz formula for spinor bundles in Riemannian spin geometry, which contains a zeroth-order term proportional to the Levi-Civita scalar curvature, and, on the other hand, the nilpotent, Grassmann-odd, second-order {delta} operator in antisymplectic geometry, which, in general, has a zeroth-order term proportional to the odd scalar curvature of an arbitrary antisymplectic and torsion-free connection that is compatible with the measure density. Finally, we discuss the close relationship with the two-loop scalar curvature term in the quantum Hamiltonian for a particle in amore » curved Riemannian space.« less

On holographic entanglement entropy with second order excitations

NASA Astrophysics Data System (ADS)

He, Song; Sun, Jia-Rui; Zhang, Hai-Qing

2018-03-01

We study the low-energy corrections to the holographic entanglement entropy (HEE) in the boundary CFT by perturbing the bulk geometry up to second order excitations. Focusing on the case that the boundary subsystem is a strip, we show that the area of the bulk minimal surface can be expanded in terms of the conserved charges, such as mass, angular momentum and electric charge of the AdS black brane. We also calculate the variation of the energy in the subsystem and verify the validity of the first law-like relation of thermodynamics at second order. Moreover, the HEE is naturally bounded at second order perturbations if the cosmic censorship conjecture for the dual black hole still holds.

On the effects of grid ill-conditioning in three dimensional finite element vector potential magnetostatic field computations

NASA Technical Reports Server (NTRS)

Wang, R.; Demerdash, N. A.

1990-01-01

The effects of finite element grid geometries and associated ill-conditioning were studied in single medium and multi-media (air-iron) three dimensional magnetostatic field computation problems. The sensitivities of these 3D field computations to finite element grid geometries were investigated. It was found that in single medium applications the unconstrained magnetic vector potential curl-curl formulation in conjunction with first order finite elements produce global results which are almost totally insensitive to grid geometries. However, it was found that in multi-media (air-iron) applications first order finite element results are sensitive to grid geometries and consequent elemental shape ill-conditioning. These sensitivities were almost totally eliminated by means of the use of second order finite elements in the field computation algorithms. Practical examples are given in this paper to demonstrate these aspects mentioned above.

Advanced Supercritical Carbon Dioxide Brayton Cycle Development

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

Anderson, Mark; Sienicki, James; Moisseytsev, Anton

2015-10-21

Fluids operating in the supercritical state have promising characteristics for future high efficiency power cycles. In order to develop power cycles using supercritical fluids, it is necessary to understand the flow characteristics of fluids under both supercritical and two-phase conditions. In this study, a Computational Fluid Dynamic (CFD) methodology was developed for supercritical fluids flowing through complex geometries. A real fluid property module was implemented to provide properties for different supercritical fluids. However, in each simulation case, there is only one species of fluid. As a result, the fluid property module provides properties for either supercritical CO 2 (S-CO 2)more » or supercritical water (SCW). The Homogeneous Equilibrium Model (HEM) was employed to model the two-phase flow. HEM assumes two phases have same velocity, pressure, and temperature, making it only applicable for the dilute dispersed two-phase flow situation. Three example geometries, including orifices, labyrinth seals, and valves, were used to validate this methodology with experimental data. For the first geometry, S-CO 2 and SCW flowing through orifices were simulated and compared with experimental data. The maximum difference between the mass flow rate predictions and experimental measurements is less than 5%. This is a significant improvement as previous works can only guarantee 10% error. In this research, several efforts were made to help this improvement. First, an accurate real fluid module was used to provide properties. Second, the upstream condition was determined by pressure and density, which determines supercritical states more precise than using pressure and temperature. For the second geometry, the flow through labyrinth seals was studied. After a successful validation, parametric studies were performed to study geometric effects on the leakage rate. Based on these parametric studies, an optimum design strategy for the see-through labyrinth seals was proposed. A stepped labyrinth seal, which mimics the behavior of the labyrinth seal used in the Sandia National Laboratory (SNL) S-CO 2 Brayton cycle, was also tested in the experiment along with simulations performed. The rest of this study demonstrates the difference of valves' behavior under supercritical fluid and normal fluid conditions. A small-scale valve was tested in the experiment facility using S-CO 2. Different percentages of opening valves were tested, and the measured mass flow rate agreed with simulation predictions. Two transients from a real S-CO 2 Brayton cycle design provided the data for valve selection. The selected valve was studied using numerical simulation, as experimental data is not available.« less

"They're gonna explain to us what makes a cube a cube?" Geometrical properties as contingent achievement of sequentially ordered child-centered mathematics lessons

NASA Astrophysics Data System (ADS)

Roth, Wolff-Michael; Gardener, Rod

2012-09-01

In mathematics education, there is a continuing debate about the nature of mathematics, which some claim to be an objective science, whereas others note its socially and individually constructed nature. From a strict cultural-historical perspective, the objective and subjective sides of mathematics are but manifestations of a higher-order phenomenon that may be summarized by the aphorism that mind is in society to the extent that society is in the mind. In this study, we show, drawing on exemplifying materials from a second-grade unit on three-dimensional geometry, how mathematics manifests itself both as objective science all the while being subjectively produced. A particular three-turn interactional sequence comes to play a central role. We conclude by re-assigning a positive role to a much-maligned sequentially ordered conversational routine.

Crystal growth and DFT insight on sodium para-nitrophenolate para-nitrophenol dihydrate single crystal for NLO applications

NASA Astrophysics Data System (ADS)

Selvakumar, S.; Boobalan, Maria Susai; Anthuvan Babu, S.; Ramalingam, S.; Leo Rajesh, A.

2016-12-01

Single crystals of sodium para-nitrophenolate para-nitrophenol dihydrate (SPPD) were grown by slow evaporation technique and its structure has been studied by FT-IR, FT-Raman and single crystal X-ray diffraction techniques. The optical and electrical properties were characterized by UV-Vis spectrum, and dielectric studies respectively. SPPD was thermally stable up to 128 °C as determined by TG-DTA curves. Using the Kurtz-Perry powder method, the second-harmonic generation efficiency was found to be five times to that of KDP. Third-order nonlinear response was studied using Z-scan technique with a He-Ne laser (632.8 nm) and NLO parameters such as intensity dependent refractive index, nonlinear absorption coefficient and third-order susceptibility were also estimated. The molecular geometry from X-ray experiment in the ground state has been compared using density functional theory (DFT) with appropriate basis set. The first-order hyperpolarizability also calculated using DFT approaches. Stability of the molecule arising from hyperconjugative interactions leading to its nonlinear optical activity and charge delocalization were analyzed using natural bond orbital technique. HOMO-LUMO energy gap value suggests the possibility of charge transfer within the molecule. Based on optimized ground state geometries, Natural bond orbital (NBO) analysis was performed to study donor-acceptor interactions.

Double ionization of helium by ion impact: second Born order treatment at the fully differential level

NASA Astrophysics Data System (ADS)

López, S. D.; Otranto, S.; Garibotti, C. R.

2015-01-01

In this work, a theoretical study of the double ionization of He by ion impact at the fully differential level is presented. Emphasis is made in the role played by the projectile in the double emission process depending on its charge and the amount of momentum transferred to the target. A Born-CDW model including a second-order term in the projectile charge is introduced and evaluated within an on-shell treatment. We find that emission geometries for which the second-order term dominates lead to asymmetric structures around the momentum transfer direction, a typical characteristic of higher order transitions.

Structure, ferroelectric ordering, and semiempirical quantum calculations of lanthanide based metal-organic framework: [Nd(C4H5O6)(C4H4O6)][3H2O

NASA Astrophysics Data System (ADS)

Ahmad, Bhat Zahoor; Want, Basharat

2016-04-01

We investigate the structure and ferroelectric behavior of a lanthanide based metal-organic framework (MOF), [Nd(C4H5O6)(C4H4O6)][3H2O]. X-ray crystal structure analyses reveal that it crystallizes in the P41212 space group with Nd centres, coordinated by nine oxygen atoms, forming a distorted capped square antiprismatic geometry. The molecules, bridged by tartrate ligands, form a 2D chiral structure. The 2D sheets are further linked into a 3D porous framework via strong hydrogen-bonding scheme (O-H…O ≈ 2.113 Å). Dielectric studies reveal two anomalies at 295 K and 185 K. The former is a paraelectric-ferroelectric transition, and the later is attributed to the freezing down of the motion of the hydroxyl groups. The phase transition is of second order, and the spontaneous polarization in low temperature phase is attributed to the ordering of protons of hydroxyl groups. The dielectric nonlinearity parameters have been calculated using Landau- Devonshire phenomenological theory. In addition, the most recent semiempirical models, Sparkle/PM7, Sparkle/RM1, and Sparkle/AM1, are tested on the present system to assay the accuracy of semiempirical quantum approaches to predict the geometries of solid MOFs. Our results show that Sparkle/PM7 model is the most accurate to predict the unit cell structure and coordination polyhedron geometry. The semiempirical methods are also used to calculate different ground state molecular properties.

Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS

NASA Astrophysics Data System (ADS)

Hait, Diptarka; Head-Gordon, Martin

2018-05-01

Double hybrid (DH) density functionals are amongst the most accurate density functional approximations developed so far, largely due to the incorporation of correlation effects from unoccupied orbitals via second order perturbation theory (PT2). The xDH family of DH functionals calculate energy directly from orbitals optimized by a lower level approach like B3LYP, without self-consistent optimization. XYG3 and XYGJ-OS are two widely used xDH functionals that are known to be quite accurate at equilibrium geometries. Here, we show that the XYG3 and XYGJ-OS functionals can be ill behaved for stretched bonds well beyond the Coulson-Fischer point, predicting unphysical dipole moments and humps in potential energy curves for some simple systems like the hydrogen fluoride molecule. Numerical experiments and analysis show that these failures are not due to PT2. Instead, a large mismatch at stretched bond-lengths between the reference B3LYP orbitals and the optimized orbitals associated with the non-PT2 part of XYG3 leads to an unphysically large non-Hellman-Feynman contribution to first order properties like forces and electron densities.

Noncommutative geometry inspired Einstein–Gauss–Bonnet black holes

NASA Astrophysics Data System (ADS)

Ghosh, Sushant G.

2018-04-01

Low energy limits of a string theory suggests that the gravity action should include quadratic and higher-order curvature terms, in the form of dimensionally continued Gauss–Bonnet densities. Einstein–Gauss–Bonnet is a natural extension of the general relativity to higher dimensions in which the first and second-order terms correspond, respectively, to general relativity and Einstein–Gauss–Bonnet gravity. We obtain five-dimensional (5D) black hole solutions, inspired by a noncommutative geometry, with a static spherically symmetric, Gaussian mass distribution as a source both in the general relativity and Einstein–Gauss–Bonnet gravity cases, and we also analyzes their thermodynamical properties. Owing the noncommutative corrected black hole, the thermodynamic quantities have also been modified, and phase transition is shown to be achievable. The phase transitions for the thermodynamic stability, in both the theories, are characterized by a discontinuity in the specific heat at r_+=rC , with the stable (unstable) branch for r < (>) rC . The metric of the noncommutative inspired black holes smoothly goes over to the Boulware–Deser solution at large distance. The paper has been appended with a calculation of black hole mass using holographic renormalization.

The Glimm scheme for perfect fluids on plane-symmetric Gowdy spacetimes

NASA Astrophysics Data System (ADS)

Barnes, A. P.; Lefloch, P. G.; Schmidt, B. G.; Stewart, J. M.

2004-11-01

We propose a new, augmented formulation of the coupled Euler Einstein equations for perfect fluids on plane-symmetric Gowdy spacetimes. The unknowns of the augmented system are the density and velocity of the fluid and the first- and second-order spacetime derivatives of the metric. We solve the Riemann problem for the augmented system, allowing propagating discontinuities in both the fluid variables and the first- and second-order derivatives of the geometry coefficients. Our main result, based on Glimm's random choice scheme, is the existence of solutions with bounded total variation of the Euler Einstein equations, up to the first time where a blow-up singularity (unbounded first-order derivatives of the geometry coefficients) occurs. We demonstrate the relevance of the augmented system for numerical relativity. We also consider general vacuum spacetimes and solve a Riemann problem, by relying on a theorem by Rendall on the characteristic value problem for the Einstein equations.

Frequency correlation of probe waves backscattered from small scale ionospheric irregularities generated by high power HF radio waves

NASA Astrophysics Data System (ADS)

Puchkov, V. A.

2016-09-01

Aspect sensitive scattering of multi-frequency probe signals by artificial, magnetic field aligned density irregularities (with transverse size ∼ 1- 10 m) generated in the ionosphere by powerful radio waves is considered. Fluctuations of received signals depending on stochastic properties of the irregularities are calculated. It is shown that in the case of HF probe waves two mechanisms may contribute to the scattered signal fluctuations. The first one is due to the propagation of probe waves in the ionospheric plasma as in a randomly inhomogeneous medium. The second one lies in non-stationary stochastic behavior of irregularities which satisfy the Bragg conditions for the scattering geometry and therefore constitute centers of scattering. In the probe wave frequency band of the order of 10-100 MHz the second mechanism dominates which delivers opportunity to recover some properties of artificial irregularities from received signals. Correlation function of backscattered probe waves with close frequencies is calculated, and it is shown that detailed spatial distribution of irregularities along the scattering vector can be found experimentally from observations of this correlation function.

Searches for transverse momentum dependent flow vector fluctuations in Pb-Pb and p-Pb collisions at the LHC

NASA Astrophysics Data System (ADS)

Acharya, S.; Adamová, D.; Adolfsson, J.; Aggarwal, M. M.; Aglieri Rinella, G.; Agnello, M.; Agrawal, N.; Ahammed, Z.; Ahmad, N.; Ahn, S. U.; Aiola, S.; Akindinov, A.; Alam, S. N.; Alba, J. L. B.; Albuquerque, D. S. D.; Aleksandrov, D.; Alessandro, B.; Alfaro Molina, R.; Alici, A.; Alkin, A.; Alme, J.; Alt, T.; Altenkamper, L.; Altsybeev, I.; Alves Garcia Prado, C.; Andrei, C.; Andreou, D.; Andrews, H. A.; Andronic, A.; Anguelov, V.; Anson, C.; Antičić, T.; Antinori, F.; Antonioli, P.; Anwar, R.; Aphecetche, L.; Appelshäuser, H.; Arcelli, S.; Arnaldi, R.; Arnold, O. W.; Arsene, I. C.; Arslandok, M.; Audurier, B.; Augustinus, A.; Averbeck, R.; Azmi, M. D.; Badalà, A.; Baek, Y. W.; Bagnasco, S.; Bailhache, R.; Bala, R.; Baldisseri, A.; Ball, M.; Baral, R. C.; Barbano, A. M.; Barbera, R.; Barile, F.; Barioglio, L.; Barnaföldi, G. G.; Barnby, L. S.; Barret, V.; Bartalini, P.; Barth, K.; Bartsch, E.; Basile, M.; Bastid, N.; Basu, S.; Bathen, B.; Batigne, G.; Batyunya, B.; Batzing, P. C.; Bearden, I. G.; Beck, H.; Bedda, C.; Behera, N. K.; Belikov, I.; Bellini, F.; Bello Martinez, H.; Bellwied, R.; Beltran, L. G. E.; Belyaev, V.; Bencedi, G.; Beole, S.; Bercuci, A.; Berdnikov, Y.; Berenyi, D.; Bertens, R. A.; Berzano, D.; Betev, L.; Bhasin, A.; Bhat, I. R.; Bhati, A. K.; Bhattacharjee, B.; Bhom, J.; Bianchi, L.; Bianchi, N.; Bianchin, C.; Bielčík, J.; Bielčíková, J.; Bilandzic, A.; Biro, G.; Biswas, R.; Biswas, S.; Blair, J. T.; Blau, D.; Blume, C.; Boca, G.; Bock, F.; Bogdanov, A.; Boldizsár, L.; Bombara, M.; Bonomi, G.; Bonora, M.; Book, J.; Borel, H.; Borissov, A.; Borri, M.; Botta, E.; Bourjau, C.; Bratrud, L.; Braun-Munzinger, P.; Bregant, M.; Broker, T. A.; Broz, M.; Brucken, E. J.; Bruna, E.; Bruno, G. E.; Budnikov, D.; Buesching, H.; Bufalino, S.; Buhler, P.; Buncic, P.; Busch, O.; Buthelezi, Z.; Butt, J. B.; Buxton, J. T.; Cabala, J.; Caffarri, D.; Caines, H.; Caliva, A.; Calvo Villar, E.; Camerini, P.; Capon, A. A.; Carena, F.; Carena, W.; Carnesecchi, F.; Castillo Castellanos, J.; Castro, A. J.; Casula, E. A. R.; Ceballos Sanchez, C.; Cerello, P.; Chandra, S.; Chang, B.; Chapeland, S.; Chartier, M.; Charvet, J. L.; Chattopadhyay, S.; Chattopadhyay, S.; Chauvin, A.; Cherney, M.; Cheshkov, C.; Cheynis, B.; Chibante Barroso, V.; Chinellato, D. D.; Cho, S.; Chochula, P.; Choi, K.; Chojnacki, M.; Choudhury, S.; Chowdhury, T.; Christakoglou, P.; Christensen, C. H.; Christiansen, P.; Chujo, T.; Chung, S. U.; Cicalo, C.; Cifarelli, L.; Cindolo, F.; Cleymans, J.; Colamaria, F.; Colella, D.; Collu, A.; Colocci, M.; Concas, M.; Conesa Balbastre, G.; Conesa del Valle, Z.; Connors, M. E.; Contreras, J. G.; Cormier, T. M.; Corrales Morales, Y.; Cortés Maldonado, I.; Cortese, P.; Cosentino, M. R.; Costa, F.; Costanza, S.; Crkovská, J.; Crochet, P.; Cuautle, E.; Cunqueiro, L.; Dahms, T.; Dainese, A.; Danisch, M. C.; Danu, A.; Das, D.; Das, I.; Das, S.; Dash, A.; Dash, S.; De, S.; De Caro, A.; de Cataldo, G.; de Conti, C.; de Cuveland, J.; De Falco, A.; De Gruttola, D.; De Marco, N.; De Pasquale, S.; De Souza, R. D.; Degenhardt, H. F.; Deisting, A.; Deloff, A.; Deplano, C.; Dhankher, P.; Di Bari, D.; Di Mauro, A.; Di Nezza, P.; Di Ruzza, B.; Diaz Corchero, M. A.; Dietel, T.; Dillenseger, P.; Divià, R.; Djuvsland, Ø.; Dobrin, A.; Domenicis Gimenez, D.; Dönigus, B.; Dordic, O.; Doremalen, L. V. V.; Drozhzhova, T.; Dubey, A. K.; Dubla, A.; Ducroux, L.; Duggal, A. K.; Dupieux, P.; Ehlers, R. J.; Elia, D.; Endress, E.; Engel, H.; Epple, E.; Erazmus, B.; Erhardt, F.; Espagnon, B.; Esumi, S.; Eulisse, G.; Eum, J.; Evans, D.; Evdokimov, S.; Fabbietti, L.; Faivre, J.; Fantoni, A.; Fasel, M.; Feldkamp, L.; Feliciello, A.; Feofilov, G.; Ferencei, J.; Fernández Téllez, A.; Ferreiro, E. G.; Ferretti, A.; Festanti, A.; Feuillard, V. J. G.; Figiel, J.; Figueredo, M. A. S.; Filchagin, S.; Finogeev, D.; Fionda, F. M.; Fiore, E. M.; Floris, M.; Foertsch, S.; Foka, P.; Fokin, S.; Fragiacomo, E.; Francescon, A.; Francisco, A.; Frankenfeld, U.; Fronze, G. G.; Fuchs, U.; Furget, C.; Furs, A.; Fusco Girard, M.; Gaardhøje, J. J.; Gagliardi, M.; Gago, A. M.; Gajdosova, K.; Gallio, M.; Galvan, C. D.; Ganoti, P.; Gao, C.; Garabatos, C.; Garcia-Solis, E.; Garg, K.; Garg, P.; Gargiulo, C.; Gasik, P.; Gauger, E. F.; Gay Ducati, M. B.; Germain, M.; Ghosh, J.; Ghosh, P.; Ghosh, S. K.; Gianotti, P.; Giubellino, P.; Giubilato, P.; Gladysz-Dziadus, E.; Glässel, P.; Goméz Coral, D. M.; Gomez Ramirez, A.; Gonzalez, A. S.; Gonzalez, V.; González-Zamora, P.; Gorbunov, S.; Görlich, L.; Gotovac, S.; Grabski, V.; Graczykowski, L. K.; Graham, K. L.; Greiner, L.; Grelli, A.; Grigoras, C.; Grigoriev, V.; Grigoryan, A.; Grigoryan, S.; Grion, N.; Gronefeld, J. M.; Grosa, F.; Grosse-Oetringhaus, J. F.; Grosso, R.; Gruber, L.; Guber, F.; Guernane, R.; Guerzoni, B.; Gulbrandsen, K.; Gunji, T.; Gupta, A.; Gupta, R.; Guzman, I. B.; Haake, R.; Hadjidakis, C.; Hamagaki, H.; Hamar, G.; Hamon, J. C.; Haque, M. R.; Harris, J. W.; Harton, A.; Hassan, H.; Hatzifotiadou, D.; Hayashi, S.; Heckel, S. T.; Hellbär, E.; Helstrup, H.; Herghelegiu, A.; Herrera Corral, G.; Herrmann, F.; Hess, B. A.; Hetland, K. F.; Hillemanns, H.; Hills, C.; Hippolyte, B.; Hladky, J.; Hohlweger, B.; Horak, D.; Hornung, S.; Hosokawa, R.; Hristov, P.; Hughes, C.; Humanic, T. J.; Hussain, N.; Hussain, T.; Hutter, D.; Hwang, D. S.; Iga Buitron, S. A.; Ilkaev, R.; Inaba, M.; Ippolitov, M.; Irfan, M.; Isakov, V.; Ivanov, M.; Ivanov, V.; Izucheev, V.; Jacak, B.; Jacazio, N.; Jacobs, P. M.; Jadhav, M. B.; Jadlovska, S.; Jadlovsky, J.; Jaelani, S.; Jahnke, C.; Jakubowska, M. J.; Janik, M. A.; Jayarathna, P. H. S. Y.; Jena, C.; Jena, S.; Jercic, M.; Jimenez Bustamante, R. T.; Jones, P. G.; Jusko, A.; Kalinak, P.; Kalweit, A.; Kang, J. H.; Kaplin, V.; Kar, S.; Karasu Uysal, A.; Karavichev, O.; Karavicheva, T.; Karayan, L.; Karczmarczyk, P.; Karpechev, E.; Kebschull, U.; Keidel, R.; Keijdener, D. L. D.; Keil, M.; Ketzer, B.; Khabanova, Z.; Khan, P.; Khan, S. A.; Khanzadeev, A.; Kharlov, Y.; Khatun, A.; Khuntia, A.; Kielbowicz, M. M.; Kileng, B.; Kim, B.; Kim, D.; Kim, D. W.; Kim, D. J.; Kim, H.; Kim, J. S.; Kim, J.; Kim, M.; Kim, M.; Kim, S.; Kim, T.; Kirsch, S.; Kisel, I.; Kiselev, S.; Kisiel, A.; Kiss, G.; Klay, J. L.; Klein, C.; Klein, J.; Klein-Bösing, C.; Klewin, S.; Kluge, A.; Knichel, M. L.; Knospe, A. G.; Kobdaj, C.; Kofarago, M.; Kollegger, T.; Kolojvari, A.; Kondratiev, V.; Kondratyeva, N.; Kondratyuk, E.; Konevskikh, A.; Konyushikhin, M.; Kopcik, M.; Kour, M.; Kouzinopoulos, C.; Kovalenko, O.; Kovalenko, V.; Kowalski, M.; Koyithatta Meethaleveedu, G.; Králik, I.; Kravčáková, A.; Krivda, M.; Krizek, F.; Kryshen, E.; Krzewicki, M.; Kubera, A. M.; Kučera, V.; Kuhn, C.; Kuijer, P. G.; Kumar, A.; Kumar, J.; Kumar, L.; Kumar, S.; Kundu, S.; Kurashvili, P.; Kurepin, A.; Kurepin, A. B.; Kuryakin, A.; Kushpil, S.; Kweon, M. J.; Kwon, Y.; La Pointe, S. L.; La Rocca, P.; Lagana Fernandes, C.; Lai, Y. S.; Lakomov, I.; Langoy, R.; Lapidus, K.; Lara, C.; Lardeux, A.; Lattuca, A.; Laudi, E.; Lavicka, R.; Lazaridis, L.; Lea, R.; Leardini, L.; Lee, S.; Lehas, F.; Lehner, S.; Lehrbach, J.; Lemmon, R. C.; Lenti, V.; Leogrande, E.; León Monzón, I.; Lévai, P.; Li, S.; Li, X.; Lien, J.; Lietava, R.; Lim, B.; Lindal, S.; Lindenstruth, V.; Lindsay, S. W.; Lippmann, C.; Lisa, M. A.; Litichevskyi, V.; Ljunggren, H. M.; Llope, W. J.; Lodato, D. F.; Loenne, P. I.; Loginov, V.; Loizides, C.; Loncar, P.; Lopez, X.; López Torres, E.; Lowe, A.; Luettig, P.; Lunardon, M.; Luparello, G.; Lupi, M.; Lutz, T. H.; Maevskaya, A.; Mager, M.; Mahajan, S.; Mahmood, S. M.; Maire, A.; Majka, R. D.; Malaev, M.; Malinina, L.; Mal'Kevich, D.; Malzacher, P.; Mamonov, A.; Manko, V.; Manso, F.; Manzari, V.; Mao, Y.; Marchisone, M.; Mareš, J.; Margagliotti, G. V.; Margotti, A.; Margutti, J.; Marín, A.; Markert, C.; Marquard, M.; Martin, N. A.; Martinengo, P.; Martinez, J. A. L.; Martínez, M. I.; Martínez García, G.; Martinez Pedreira, M.; Mas, A.; Masciocchi, S.; Masera, M.; Masoni, A.; Masson, E.; Mastroserio, A.; Mathis, A. M.; Matyja, A.; Mayer, C.; Mazer, J.; Mazzilli, M.; Mazzoni, M. A.; Meddi, F.; Melikyan, Y.; Menchaca-Rocha, A.; Meninno, E.; Mercado Pérez, J.; Meres, M.; Mhlanga, S.; Miake, Y.; Mieskolainen, M. M.; Mihaylov, D.; Mihaylov, D. L.; Mikhaylov, K.; Milano, L.; Milosevic, J.; Mischke, A.; Mishra, A. N.; Miskowiec, D.; Mitra, J.; Mitu, C. M.; Mohammadi, N.; Mohanty, B.; Khan, M. Mohisin; Montes, E.; Moreira De Godoy, D. A.; Moreno, L. A. P.; Moretto, S.; Morreale, A.; Morsch, A.; Muccifora, V.; Mudnic, E.; Mühlheim, D.; Muhuri, S.; Mukherjee, M.; Mulligan, J. D.; Munhoz, M. G.; Münning, K.; Munzer, R. H.; Murakami, H.; Murray, S.; Musa, L.; Musinsky, J.; Myers, C. J.; Myrcha, J. W.; Naik, B.; Nair, R.; Nandi, B. K.; Nania, R.; Nappi, E.; Narayan, A.; Naru, M. U.; Natal da Luz, H.; Nattrass, C.; Navarro, S. R.; Nayak, K.; Nayak, R.; Nayak, T. K.; Nazarenko, S.; Nedosekin, A.; Negrao De Oliveira, R. A.; Nellen, L.; Nesbo, S. V.; Ng, F.; Nicassio, M.; Niculescu, M.; Niedziela, J.; Nielsen, B. S.; Nikolaev, S.; Nikulin, S.; Nikulin, V.; Nobuhiro, A.; Noferini, F.; Nomokonov, P.; Nooren, G.; Noris, J. C. C.; Norman, J.; Nyanin, A.; Nystrand, J.; Oeschler, H.; Oh, S.; Ohlson, A.; Okubo, T.; Olah, L.; Oleniacz, J.; Oliveira Da Silva, A. C.; Oliver, M. H.; Onderwaater, J.; Oppedisano, C.; Orava, R.; Oravec, M.; Ortiz Velasquez, A.; Oskarsson, A.; Otwinowski, J.; Oyama, K.; Pachmayer, Y.; Pacik, V.; Pagano, D.; Pagano, P.; Paić, G.; Palni, P.; Pan, J.; Pandey, A. K.; Panebianco, S.; Papikyan, V.; Pappalardo, G. S.; Pareek, P.; Park, J.; Parmar, S.; Passfeld, A.; Pathak, S. P.; Paticchio, V.; Patra, R. N.; Paul, B.; Pei, H.; Peitzmann, T.; Peng, X.; Pereira, L. G.; Pereira Da Costa, H.; Peresunko, D.; Perez Lezama, E.; Peskov, V.; Pestov, Y.; Petráček, V.; Petrov, V.; Petrovici, M.; Petta, C.; Pezzi, R. P.; Piano, S.; Pikna, M.; Pillot, P.; Pimentel, L. O. D. L.; Pinazza, O.; Pinsky, L.; Piyarathna, D. B.; Ploskon, M.; Planinic, M.; Pliquett, F.; Pluta, J.; Pochybova, S.; Podesta-Lerma, P. L. M.; Poghosyan, M. G.; Polichtchouk, B.; Poljak, N.; Poonsawat, W.; Pop, A.; Poppenborg, H.; Porteboeuf-Houssais, S.; Porter, J.; Pozdniakov, V.; Prasad, S. K.; Preghenella, R.; Prino, F.; Pruneau, C. A.; Pshenichnov, I.; Puccio, M.; Puddu, G.; Pujahari, P.; Punin, V.; Putschke, J.; Rachevski, A.; Raha, S.; Rajput, S.; Rak, J.; Rakotozafindrabe, A.; Ramello, L.; Rami, F.; Rana, D. B.; Raniwala, R.; Raniwala, S.; Räsänen, S. S.; Rascanu, B. T.; Rathee, D.; Ratza, V.; Ravasenga, I.; Read, K. F.; Redlich, K.; Rehman, A.; Reichelt, P.; Reidt, F.; Ren, X.; Renfordt, R.; Reolon, A. R.; Reshetin, A.; Reygers, K.; Riabov, V.; Ricci, R. A.; Richert, T.; Richter, M.; Riedler, P.; Riegler, W.; Riggi, F.; Ristea, C.; Rodríguez Cahuantzi, M.; Røed, K.; Rogochaya, E.; Rohr, D.; Röhrich, D.; Rokita, P. S.; Ronchetti, F.; Rosas, E. D.; Rosnet, P.; Rossi, A.; Rotondi, A.; Roukoutakis, F.; Roy, A.; Roy, C.; Roy, P.; Rubio Montero, A. J.; Rueda, O. V.; Rui, R.; Rumyantsev, B.; Rustamov, A.; Ryabinkin, E.; Ryabov, Y.; Rybicki, A.; Saarinen, S.; Sadhu, S.; Sadovsky, S.; Šafařík, K.; Saha, S. K.; Sahlmuller, B.; Sahoo, B.; Sahoo, P.; Sahoo, R.; Sahoo, S.; Sahu, P. K.; Saini, J.; Sakai, S.; Saleh, M. A.; Salzwedel, J.; Sambyal, S.; Samsonov, V.; Sandoval, A.; Sarkar, D.; Sarkar, N.; Sarma, P.; Sas, M. H. P.; Scapparone, E.; Scarlassara, F.; Scharenberg, R. P.; Scheid, H. S.; Schiaua, C.; Schicker, R.; Schmidt, C.; Schmidt, H. R.; Schmidt, M. O.; Schmidt, M.; Schuchmann, S.; Schukraft, J.; Schutz, Y.; Schwarz, K.; Schweda, K.; Scioli, G.; Scomparin, E.; Scott, R.; Šefčík, M.; Seger, J. E.; Sekiguchi, Y.; Sekihata, D.; Selyuzhenkov, I.; Senosi, K.; Senyukov, S.; Serradilla, E.; Sett, P.; Sevcenco, A.; Shabanov, A.; Shabetai, A.; Shahoyan, R.; Shaikh, W.; Shangaraev, A.; Sharma, A.; Sharma, A.; Sharma, M.; Sharma, M.; Sharma, N.; Sheikh, A. I.; Shigaki, K.; Shou, Q.; Shtejer, K.; Sibiriak, Y.; Siddhanta, S.; Sielewicz, K. M.; Siemiarczuk, T.; Silvermyr, D.; Silvestre, C.; Simatovic, G.; Simonetti, G.; Singaraju, R.; Singh, R.; Singhal, V.; Sinha, T.; Sitar, B.; Sitta, M.; Skaali, T. B.; Slupecki, M.; Smirnov, N.; Snellings, R. J. M.; Snellman, T. W.; Song, J.; Song, M.; Soramel, F.; Sorensen, S.; Sozzi, F.; Spiriti, E.; Sputowska, I.; Srivastava, B. K.; Stachel, J.; Stan, I.; Stankus, P.; Stenlund, E.; Stocco, D.; Strmen, P.; Suaide, A. A. P.; Sugitate, T.; Suire, C.; Suleymanov, M.; Suljic, M.; Sultanov, R.; Šumbera, M.; Sumowidagdo, S.; Suzuki, K.; Swain, S.; Szabo, A.; Szarka, I.; Tabassam, U.; Takahashi, J.; Tambave, G. J.; Tanaka, N.; Tarhini, M.; Tariq, M.; Tarzila, M. G.; Tauro, A.; Tejeda Muñoz, G.; Telesca, A.; Terasaki, K.; Terrevoli, C.; Teyssier, B.; Thakur, D.; Thakur, S.; Thomas, D.; Thoresen, F.; Tieulent, R.; Tikhonov, A.; Timmins, A. R.; Toia, A.; Tripathy, S.; Trogolo, S.; Trombetta, G.; Tropp, L.; Trubnikov, V.; Trzaska, W. H.; Trzeciak, B. A.; Tsuji, T.; Tumkin, A.; Turrisi, R.; Tveter, T. S.; Ullaland, K.; Umaka, E. N.; Uras, A.; Usai, G. L.; Utrobicic, A.; Vala, M.; Van Der Maarel, J.; Van Hoorne, J. W.; van Leeuwen, M.; Vanat, T.; Vande Vyvre, P.; Varga, D.; Vargas, A.; Vargyas, M.; Varma, R.; Vasileiou, M.; Vasiliev, A.; Vauthier, A.; Vázquez Doce, O.; Vechernin, V.; Veen, A. M.; Velure, A.; Vercellin, E.; Vergara Limón, S.; Vernet, R.; Vértesi, R.; Vickovic, L.; Vigolo, S.; Viinikainen, J.; Vilakazi, Z.; Villalobos Baillie, O.; Villatoro Tello, A.; Vinogradov, A.; Vinogradov, L.; Virgili, T.; Vislavicius, V.; Vodopyanov, A.; Völkl, M. A.; Voloshin, K.; Voloshin, S. A.; Volpe, G.; von Haller, B.; Vorobyev, I.; Voscek, D.; Vranic, D.; Vrláková, J.; Wagner, B.; Wang, H.; Wang, M.; Watanabe, D.; Watanabe, Y.; Weber, M.; Weber, S. G.; Weiser, D. F.; Wenzel, S. C.; Wessels, J. P.; Westerhoff, U.; Whitehead, A. M.; Wiechula, J.; Wikne, J.; Wilk, G.; Wilkinson, J.; Willems, G. A.; Williams, M. C. S.; Willsher, E.; Windelband, B.; Witt, W. E.; Yalcin, S.; Yamakawa, K.; Yang, P.; Yano, S.; Yin, Z.; Yokoyama, H.; Yoo, I.-K.; Yoon, J. H.; Yurchenko, V.; Zaccolo, V.; Zaman, A.; Zampolli, C.; Zanoli, H. J. C.; Zardoshti, N.; Zarochentsev, A.; Závada, P.; Zaviyalov, N.; Zbroszczyk, H.; Zhalov, M.; Zhang, H.; Zhang, X.; Zhang, Y.; Zhang, C.; Zhang, Z.; Zhao, C.; Zhigareva, N.; Zhou, D.; Zhou, Y.; Zhou, Z.; Zhu, H.; Zhu, J.; Zhu, X.; Zichichi, A.; Zimmermann, A.; Zimmermann, M. B.; Zinovjev, G.; Zmeskal, J.; Zou, S.

2017-09-01

The measurement of azimuthal correlations of charged particles is presented for Pb-Pb collisions at √{s_{NN}}=2.76 TeV and p-Pb collisions at √{s_{NN}}=5.02 TeV with the ALICE detector at the CERN Large Hadron Collider. These correlations are measured for the second, third and fourth order flow vector in the pseudorapidity region | η| < 0 .8 as a function of centrality and transverse momentum p T using two observables, to search for evidence of p T-dependent flow vector fluctuations. For Pb-Pb collisions at 2.76 TeV, the measurements indicate that p T-dependent fluctuations are only present for the second order flow vector. Similar results have been found for p-Pb collisions at 5.02 TeV. These measurements are compared to hydrodynamic model calculations with event-by-event geometry fluctuations in the initial state to constrain the initial conditions and transport properties of the matter created in Pb-Pb and p-Pb collisions. [Figure not available: see fulltext.

Towards a Probabilistic Preliminary Design Criterion for Buckling Critical Composite Shells

NASA Technical Reports Server (NTRS)

Arbocz, Johann; Hilburger, Mark W.

2003-01-01

A probability-based analysis method for predicting buckling loads of compression-loaded laminated-composite shells is presented, and its potential as a basis for a new shell-stability design criterion is demonstrated and discussed. In particular, a database containing information about specimen geometry, material properties, and measured initial geometric imperfections for a selected group of laminated-composite cylindrical shells is used to calculate new buckling-load "knockdown factors". These knockdown factors are shown to be substantially improved, and hence much less conservative than the corresponding deterministic knockdown factors that are presently used by industry. The probability integral associated with the analysis is evaluated by using two methods; that is, by using the exact Monte Carlo method and by using an approximate First-Order Second- Moment method. A comparison of the results from these two methods indicates that the First-Order Second-Moment method yields results that are conservative for the shells considered. Furthermore, the results show that the improved, reliability-based knockdown factor presented always yields a safe estimate of the buckling load for the shells examined.

Searches for transverse momentum dependent flow vector fluctuations in Pb-Pb and p-Pb collisions at the LHC

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

Acharya, S.; Adamová, D.; Adolfsson, J.

We present the measurement of azimuthal correlations of charged particles for Pb-Pb collisions at √ s NN =2.76 TeV and p-Pb collisions at √ s NN =5.02 TeV with the ALICE detector at the CERN Large Hadron Collider. These correlations are then measured for the second, third and fourth order flow vector in the pseudorapidity region |η| < 0.8 as a function of centrality and transverse momentum p T using two observables, to search for evidence of p T -dependent flow vector fluctuations. For Pb-Pb collisions at 2.76 TeV, the measurements indicate that p T -dependent fluctuations are only presentmore » for the second order flow vector. Similar results have been found for p-Pb collisions at 5.02 TeV. Our measurements are compared to hydrodynamic model calculations with event-by-event geometry fluctuations in the initial state to constrain the initial conditions and transport properties of the matter created in Pb–Pb and p–Pb collisions.« less

Searches for transverse momentum dependent flow vector fluctuations in Pb-Pb and p-Pb collisions at the LHC

DOE PAGES

Acharya, S.; Adamová, D.; Adolfsson, J.; ...

2017-09-01

We present the measurement of azimuthal correlations of charged particles for Pb-Pb collisions at √ s NN =2.76 TeV and p-Pb collisions at √ s NN =5.02 TeV with the ALICE detector at the CERN Large Hadron Collider. These correlations are then measured for the second, third and fourth order flow vector in the pseudorapidity region |η| < 0.8 as a function of centrality and transverse momentum p T using two observables, to search for evidence of p T -dependent flow vector fluctuations. For Pb-Pb collisions at 2.76 TeV, the measurements indicate that p T -dependent fluctuations are only presentmore » for the second order flow vector. Similar results have been found for p-Pb collisions at 5.02 TeV. Our measurements are compared to hydrodynamic model calculations with event-by-event geometry fluctuations in the initial state to constrain the initial conditions and transport properties of the matter created in Pb–Pb and p–Pb collisions.« less

Fitting the post-keratoplasty cornea with hydrogel lenses.

PubMed

Katsoulos, Costas; Nick, Vasileiou; Lefteris, Karageorgiadis; Theodore, Mousafeiropoulos

2009-02-01

We report two cases who have undergone penetrating keratoplasty (three eyes total), and who were fitted with hydrogel lenses. In the first case, a 28-year-old male presented with an interest in contact lens fitting. He had undergone corneal transplantation in both eyes, about 5 years ago. After topographies and trial fitting were performed, it was decided to be fitted with reverse geometry hydrogel lenses, due to the globular geometry of the cornea, the resultant instability of RGPs, and personal preference. In the second case, a 26-year-old female who had also penetrating keratoplasty was fitted with a hydrogel toric lens of high cylinder in the right eye. The final hydrogel lenses for the first subject incorporated a custom tricurve design, in which the second curve was steeper than the base curve and the third curve flatter than the second but still steeper than the first. Visual acuity was 6/7.5 RE and a mediocre 6/15 LE (OU 6/7.5). The second subject achieved 6/4.5 acuity RE with the high cylinder hydrogel toric lens. In corneas exhibiting extreme protrusion, such as keratoglobus and some cases after penetrating keratoplasty, curvatures are so extreme and the cornea so globular leading to specific fitting options: sclerals, small diameter RGPs and reverse geometry hydrogel lenses, in order to improve lens and optical stability. In selected cases such as the above, large diameter inverse geometry RGP may be fitted only if the eyelid shape and tension permits so. The first case demonstrates that the option of hydrogel lenses is viable when the patient has no interest in RGPs and in certain cases can improve vision to satisfactory levels. In other cases, graft toricity might be so high that the practitioner will need to employ hydrogel torics with large amounts of cylinder in order to correct vision. In such cases, the patient should be closely monitored in order to avoid complications from hypoxia.

NLO properties of ester containing fluorescent carbazole based styryl dyes - Consolidated spectroscopic and DFT approach

NASA Astrophysics Data System (ADS)

Rajeshirke, Manali; Sekar, Nagaiyan

2018-02-01

The linear and nonlinear optical (NLO) properties of new fluorescent styryl dyes based on anchoring ester containing carbazole as donor appended to different acceptor groups to have a conjugated π-system with push-pull geometry are studied. The NLO properties have been determined using solvatochromic and computational methods. Three different TD-DFT functional are used namely, B3LYP, BHandHLYP, and CAM-B3LYP, with aim of elucidating better functional for NLOphores. Further, the two photon properties (σ2PA) have been described theoretically by two level model considering the dipole moment difference between the ground and the final electronic states and bypassing the intermediated resonance state. The compounds with a high charge transfer from the acceptor group to the carbazole ring have relatively high two-photon absorption cross-sections (60-317 GM). The linear polarizability (αCT), first order hyperpolarizability (β) and second order hyperpolarizability (ɣ) for 4c dye was the highest among the studied dyes which is attributed to the lesser energy gap evident by both the methods. But in contrary, the σ2PA cross-section value was low for dye 4c which is due to the presence of freely rotatable twisted phenyl ring in the conjugation path, pulling the electron density towards itself and thus lead to decrease in σ2PA cross-section. Structure-property relationship is better understood by the correlation of bond length alternation/bond order alternation (BLA/BOA) with NLO properties of dyes. Thus by simple solvatochromic method and computational method, we have screened the carbazole styryls as NLO candidates with good first order hyperpolarizability and good two photon cross-section.

Holographic Entanglement Entropy, SUSY & Calibrations

NASA Astrophysics Data System (ADS)

Colgáin, Eoin Ó.

2018-01-01

Holographic calculations of entanglement entropy boil down to identifying minimal surfaces in curved spacetimes. This generically entails solving second-order equations. For higher-dimensional AdS geometries, we demonstrate that supersymmetry and calibrations reduce the problem to first-order equations. We note that minimal surfaces corresponding to disks preserve supersymmetry, whereas strips do not.

Reproducibility of geometrical acquisition of intra-thoracic organs of children on CT scans.

PubMed

Coulongeat, François; Jarrar, Mohamed-Salah; Serre, Thierry; Thollon, Lionel

2011-08-01

This paper analyses geometry of intra-thoracic organs from computed tomography (CT) scans performed on 20 children aged from 4 months to 16 years. A set of two measurements on lungs and heart were performed by the same observer. A third set was performed by a second observer. Thus, the intra- and inter-observer relative deviation of measurements was analysed. Multiple regressions were used in order to study the relationship between the CT properties (scanner, voltage, dose, pixel size, slice increment) and the relative deviation of measurements. There is a very low systematic intra- and inter-observer bias in measurements except for the volume of the heart. None of the CT data properties has a significant influence on the relative deviation of measurement. In the present paper, the measurements and 3D reconstruction protocol described can be applied to characterise the growth of the intra-thoracic organs.

Computer program for investigating effects of nonlinear suspension-system elastic properties on parachute inflation loads and motions

NASA Technical Reports Server (NTRS)

Poole, L. R.

1972-01-01

A computer program is presented by which the effects of nonlinear suspension-system elastic characteristics on parachute inflation loads and motions can be investigated. A mathematical elastic model of suspension-system geometry is coupled to the planar equations of motion of a general vehicle and canopy. Canopy geometry and aerodynamic drag characteristics and suspension-system elastic properties are tabular inputs. The equations of motion are numerically integrated by use of an equivalent fifth-order Runge-Kutta technique.

Solution of 3-dimensional time-dependent viscous flows. Part 3: Application to turbulent and unsteady flows

NASA Technical Reports Server (NTRS)

Weinberg, B. C.; Mcdonald, H.

1982-01-01

A numerical scheme is developed for solving the time dependent, three dimensional compressible viscous flow equations to be used as an aid in the design of helicopter rotors. In order to further investigate the numerical procedure, the computer code developed to solve an approximate form of the three dimensional unsteady Navier-Stokes equations employing a linearized block implicit technique in conjunction with a QR operator scheme is tested. Results of calculations are presented for several two dimensional boundary layer flows including steady turbulent and unsteady laminar cases. A comparison of fourth order and second order solutions indicate that increased accuracy can be obtained without any significant increases in cost (run time). The results of the computations also indicate that the computer code can be applied to more complex flows such as those encountered on rotating airfoils. The geometry of a symmetric NACA four digit airfoil is considered and the appropriate geometrical properties are computed.

First-second shell interactions in metal binding sites in proteins: a PDB survey and DFT/CDM calculations.

PubMed

Dudev, Todor; Lin, Yen-lin; Dudev, Minko; Lim, Carmay

2003-03-12

The role of the second shell in the process of metal binding and selectivity in metalloproteins has been elucidated by combining Protein Data Bank (PDB) surveys of Mg, Mn, Ca, and Zn binding sites with density functional theory/continuum dielectric methods (DFT/CDM). Peptide backbone groups were found to be the most common second-shell ligand in Mg, Mn, Ca, and Zn binding sites, followed (in decreasing order) by Asp/Glu, Lys/Arg, Asn/Gln, and Ser/Thr side chains. Aromatic oxygen- or nitrogen-containing side chains (Tyr, His, and Trp) and sulfur-containing side chains (Cys and Met) are seldom found in the second coordination layer. The backbone and Asn/Gln side chain are ubiquitous in the metal second coordination layer as their carbonyl oxygen and amide hydrogen can act as a hydrogen-bond acceptor and donor, respectively, and can therefore partner practically every first-shell ligand. The second most common outer-shell ligand, Asp/Glu, predominantly hydrogen bonds to a metal-bound water or Zn-bound histidine and polarizes the H-O or H-N bond. In certain cases, a second-shell Asp/Glu could affect the protonation state of the metal ligand. It could also energetically stabilize a positively charged metal complex more than a neutral ligand such as the backbone and Asn/Gln side chain. As for the first shell, the second shell is predicted to contribute to the metal selectivity of the binding site by discriminating between metal cations of different ionic radii and coordination geometries. The first-shell-second-shell interaction energies decay rapidly with increasing solvent exposure of the metal binding site. They are less favorable but are of the same order of magnitude as compared to the respective metal-first-shell interaction energies. Altogether, the results indicate that the structure and properties of the second shell are dictated by those of the first layer. The outer shell is apparently designed to stabilize/protect the inner-shell and complement/enhance its properties.

Surface thermodynamics of planar, cylindrical, and spherical vapour-liquid interfaces of water

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

Lau, Gabriel V.; Müller, Erich A.; Jackson, George

2015-03-21

The test-area (TA) perturbation approach has been gaining popularity as a methodology for the direct computation of the interfacial tension in molecular simulation. Though originally implemented for planar interfaces, the TA approach has also been used to analyze the interfacial properties of curved liquid interfaces. Here, we provide an interpretation of the TA method taking the view that it corresponds to the change in free energy under a transformation of the spatial metric for an affine distortion. By expressing the change in configurational energy of a molecular configuration as a Taylor expansion in the distortion parameter, compact relations are derivedmore » for the interfacial tension and its energetic and entropic components for three different geometries: planar, cylindrical, and spherical fluid interfaces. While the tensions of the planar and cylindrical geometries are characterized by first-order changes in the energy, that of the spherical interface depends on second-order contributions. We show that a greater statistical uncertainty is to be expected when calculating the thermodynamic properties of a spherical interface than for the planar and cylindrical cases, and the evaluation of the separate entropic and energetic contributions poses a greater computational challenge than the tension itself. The methodology is employed to determine the vapour-liquid interfacial tension of TIP4P/2005 water at 293 K by molecular dynamics simulation for planar, cylindrical, and spherical geometries. A weak peak in the curvature dependence of the tension is observed in the case of cylindrical threads of condensed liquid at a radius of about 8 Å, below which the tension is found to decrease again. In the case of spherical drops, a marked decrease in the tension from the planar limit is found for radii below ∼ 15 Å; there is no indication of a maximum in the tension with increasing curvature. The vapour-liquid interfacial tension tends towards the planar limit for large system sizes for both the cylindrical and spherical cases. Estimates of the entropic and energetic contributions are also evaluated for the planar and cylindrical geometries and their magnitudes are in line with the expectations of our simple analysis.« less

Would the solvent effect be the main cause of band shift in the theoretical absorption spectrum of large lanthanide complexes?

NASA Astrophysics Data System (ADS)

Freire, Ricardo O.; Rodrigues, Nailton M.; Rocha, Gerd B.; Gimenez, Iara F.; da Costa Junior, Nivan B.

2011-06-01

As most reactions take place in solution, the study of solvent effects on relevant molecular properties - either by experimental or theoretical methods - is crucial for the design of new processes and prediction of technological properties. In spite of this, only few works focusing the influence of the solvent nature specifically on the spectroscopic properties of lanthanide complexes can be found in the literature. The present work describes a theoretical study of the solvent effect on the prediction of the absorption spectra for lanthanide complexes, but other possible relevant factors have been also considered such as the molecular geometry and the excitation window used for interaction configuration (CI) calculations. The [Eu(ETA) 2· nH 2O] +1 complex has been chosen as an ideal candidate for this type of study due to its small number of atoms (only 49) and also because the absorption spectrum exhibits a single band. Two Monte Carlo simulations were performed, the first one considering the [Eu(ETA) 2] +1 complex in 400 water molecules, evidencing that the complex presents four coordinated water molecules. The second simulation considered the [Eu(ETA) 2·4H 2O] +1 complex in 400 ethanol molecules, in order to evaluate the solvent effect on the shift of the maximum absorption in calculated spectra, compared to the experimental one. Quantum chemical studies were also performed in order to evaluate the effect of the accuracy of calculated ground state geometry on the prediction of absorption spectra. The influence of the excitation window used for CI calculations on the spectral shift was also evaluated. No significant solvent effect was found on the prediction of the absorption spectrum for [Eu(ETA) 2·4H 2O] +1 complex. A small but significant effect of the ground state geometry on the transition energy and oscillator strength was also observed. Finally it must be emphasized that the absorption spectra of lanthanide complexes can be predicted with great accuracy by the combined use of semiempirical Sparkle/AM1 and INDO/S-CIS as long as the largest possible excitation window is used in the configuration interaction calculation.

A Comparison of Density Functional Theory with Ab initio Approaches for Systems Involving First Transition Row Metals

NASA Technical Reports Server (NTRS)

Ricca, Alessandra; Bauschlicher, Charles W.; Langhoff, Stephen R. (Technical Monitor)

1994-01-01

Density functional theory (DFT) is found to give a better description of the geometries and vibrational frequencies of FeL and FeL(sup +) systems than second order Moller Plesset perturbation theory (MP2). Namely, the DFT correctly predicts the shift in the CO vibrational frequency between free CO and the Sigma(sup -) state of FeCO and yields a good result for the Fe-C distance in the quartet states of FeCH4(+) 4 These are properties where the MP2 results are unsatisfactory. Thus DFT appears to be an excellent approach for optimizing the geometries and computing the zero-point energies of systems containing first transition row atoms. Because the DFT approach is biased in favor of the 3d(exp 7) occupation, whereas the more traditional approaches are biased in favor of the 3d(exp 6) occupation, differences are found in the relative ordering of states. It is shown that if the dissociation is computed to the most appropriate atomic asymptote and corrected to the ground state asymptote using the experimental separations, the DFT results are in good agreement with high levels of theory. The energetics at the DFT level are much superior to the MP2 and in most cases in good agreement with high levels of theory.

Uncertain dynamic analysis for rigid-flexible mechanisms with random geometry and material properties

NASA Astrophysics Data System (ADS)

Wu, Jinglai; Luo, Zhen; Zhang, Nong; Zhang, Yunqing; Walker, Paul D.

2017-02-01

This paper proposes an uncertain modelling and computational method to analyze dynamic responses of rigid-flexible multibody systems (or mechanisms) with random geometry and material properties. Firstly, the deterministic model for the rigid-flexible multibody system is built with the absolute node coordinate formula (ANCF), in which the flexible parts are modeled by using ANCF elements, while the rigid parts are described by ANCF reference nodes (ANCF-RNs). Secondly, uncertainty for the geometry of rigid parts is expressed as uniform random variables, while the uncertainty for the material properties of flexible parts is modeled as a continuous random field, which is further discretized to Gaussian random variables using a series expansion method. Finally, a non-intrusive numerical method is developed to solve the dynamic equations of systems involving both types of random variables, which systematically integrates the deterministic generalized-α solver with Latin Hypercube sampling (LHS) and Polynomial Chaos (PC) expansion. The benchmark slider-crank mechanism is used as a numerical example to demonstrate the characteristics of the proposed method.

Left Ventricular Diastolic and Systolic Material Property Estimation from Image Data

PubMed Central

Krishnamurthy, Adarsh; Villongco, Christopher; Beck, Amanda; Omens, Jeffrey; McCulloch, Andrew

2015-01-01

Cardiovascular simulations using patient-specific geometries can help researchers understand the mechanical behavior of the heart under different loading or disease conditions. However, to replicate the regional mechanics of the heart accurately, both the nonlinear passive and active material properties must be estimated reliably. In this paper, automated methods were used to determine passive material properties while simultaneously computing the unloaded reference geometry of the ventricles for stress analysis. Two different approaches were used to model systole. In the first, a physiologically-based active contraction model [1] coupled to a hemodynamic three-element Windkessel model of the circulation was used to simulate ventricular ejection. In the second, developed active tension was directly adjusted to match ventricular volumes at end-systole while prescribing the known end-systolic pressure. These methods were tested in four normal dogs using the data provided for the LV mechanics challenge [2]. The resulting end-diastolic and end-systolic geometry from the simulation were compared with measured image data. PMID:25729778

PIXIE3D: A Parallel, Implicit, eXtended MHD 3D Code.

NASA Astrophysics Data System (ADS)

Chacon, L.; Knoll, D. A.

2004-11-01

We report on the development of PIXIE3D, a 3D parallel, fully implicit Newton-Krylov extended primitive-variable MHD code in general curvilinear geometry. PIXIE3D employs a second-order, finite-volume-based spatial discretization that satisfies remarkable properties such as being conservative, solenoidal in the magnetic field, non-dissipative, and stable in the absence of physical dissipation.(L. Chacón , phComput. Phys. Comm.) submitted (2004) PIXIE3D employs fully-implicit Newton-Krylov methods for the time advance. Currently, first and second-order implicit schemes are available, although higher-order temporal implicit schemes can be effortlessly implemented within the Newton-Krylov framework. A successful, scalable, MG physics-based preconditioning strategy, similar in concept to previous 2D MHD efforts,(L. Chacón et al., phJ. Comput. Phys). 178 (1), 15- 36 (2002); phJ. Comput. Phys., 188 (2), 573-592 (2003) has been developed. We are currently in the process of parallelizing the code using the PETSc library, and a Newton-Krylov-Schwarz approach for the parallel treatment of the preconditioner. In this poster, we will report on both the serial and parallel performance of PIXIE3D, focusing primarily on scalability and CPU speedup vs. an explicit approach.

Ion and impurity transport in turbulent, anisotropic magnetic fields

NASA Astrophysics Data System (ADS)

Negrea, M.; Petrisor, I.; Isliker, H.; Vogiannou, A.; Vlahos, L.; Weyssow, B.

2011-08-01

We investigate ion and impurity transport in turbulent, possibly anisotropic, magnetic fields. The turbulent magnetic field is modeled as a correlated stochastic field, with Gaussian distribution function and prescribed spatial auto-correlation function, superimposed onto a strong background field. The (running) diffusion coefficients of ions are determined in the three-dimensional environment, using two alternative methods, the semi-analytical decorrelation trajectory (DCT) method, and test-particle simulations. In a first step, the results of the test-particle simulations are compared with and used to validate the results obtained from the DCT method. For this purpose, a drift approximation was made in slab geometry, and relatively good qualitative agreement between the DCT method and the test-particle simulations was found. In a second step, the ion species He, Be, Ne and W, all assumed to be fully ionized, are considered under ITER-like conditions, and the scaling of their diffusivities is determined with respect to varying levels of turbulence (varying Kubo number), varying degrees of anisotropy of the turbulent structures and atomic number. In a third step, the test-particle simulations are repeated without drift approximation, directly using the Lorentz force, first in slab geometry, in order to assess the finite Larmor radius effects, and second in toroidal geometry, to account for the geometric effects. It is found that both effects are important, most prominently the effects due to toroidal geometry and the diffusivities are overestimated in slab geometry by an order of magnitude.

Killing vector fields in three dimensions: a method to solve massive gravity field equations

NASA Astrophysics Data System (ADS)

Gürses, Metin

2010-10-01

Killing vector fields in three dimensions play an important role in the construction of the related spacetime geometry. In this work we show that when a three-dimensional geometry admits a Killing vector field then the Ricci tensor of the geometry is determined in terms of the Killing vector field and its scalars. In this way we can generate all products and covariant derivatives at any order of the Ricci tensor. Using this property we give ways to solve the field equations of topologically massive gravity (TMG) and new massive gravity (NMG) introduced recently. In particular when the scalars of the Killing vector field (timelike, spacelike and null cases) are constants then all three-dimensional symmetric tensors of the geometry, the Ricci and Einstein tensors, their covariant derivatives at all orders, and their products of all orders are completely determined by the Killing vector field and the metric. Hence, the corresponding three-dimensional metrics are strong candidates for solving all higher derivative gravitational field equations in three dimensions.

On the maximum principle for complete second-order elliptic operators in general domains

NASA Astrophysics Data System (ADS)

Vitolo, Antonio

This paper is concerned with the maximum principle for second-order linear elliptic equations in a wide generality. By means of a geometric condition previously stressed by Berestycki-Nirenberg-Varadhan, Cabré was very able to improve the classical ABP estimate obtaining the maximum principle also in unbounded domains, such as infinite strips and open connected cones with closure different from the whole space. Now we introduce a new geometric condition that extends the result to a more general class of domains including the complements of hypersurfaces, as for instance the cut plane. The methods developed here allow us to deal with complete second-order equations, where the admissible first-order term, forced to be zero in a preceding result with Cafagna, depends on the geometry of the domain.

Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic Nim Cun-m (m = 1, 2; n = 3-13) clusters: Comparison with pure copper clusters.

PubMed

Singh, Raman K; Iwasa, Takeshi; Taketsugu, Tetsuya

2018-05-25

A long-range corrected density functional theory (LC-DFT) was applied to study the geometric structures, relative stabilities, electronic structures, reactivity descriptors and magnetic properties of the bimetallic NiCu n -1 and Ni 2 Cu n -2 (n = 3-13) clusters, obtained by doping one or two Ni atoms to the lowest energy structures of Cu n , followed by geometry optimizations. The optimized geometries revealed that the lowest energy structures of the NiCu n -1 and Ni 2 Cu n -2 clusters favor the Ni atom(s) situated at the most highly coordinated position of the host copper clusters. The averaged binding energy, the fragmentation energies and the second-order energy differences signified that the Ni doped clusters can continue to gain an energy during the growth process. The electronic structures revealed that the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies of the LC-DFT are reliable and can be used to predict the vertical ionization potential and the vertical electron affinity of the systems. The reactivity descriptors such as the chemical potential, chemical hardness and electrophilic power, and the reactivity principle such as the minimum polarizability principle are operative for characterizing and rationalizing the electronic structures of these clusters. Moreover, doping of Ni atoms into the copper clusters carry most of the total spin magnetic moment. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

Using Riemannian geometry to obtain new results on Dikin and Karmarkar methods

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

Oliveira, P.; Joao, X.; Piaui, T.

1994-12-31

We are motivated by a 1990 Karmarkar paper on Riemannian geometry and Interior Point Methods. In this talk we show 3 results. (1) Karmarkar direction can be derived from the Dikin one. This is obtained by constructing a certain Z(x) representation of the null space of the unitary simplex (e, x) = 1; then the projective direction is the image under Z(x) of the affine-scaling one, when it is restricted to that simplex. (2) Second order information on Dikin and Karmarkar methods. We establish computable Hessians for each of the metrics corresponding to both directions, thus permitting the generation ofmore » {open_quotes}second order{close_quotes} methods. (3) Dikin and Karmarkar geodesic descent methods. For those directions, we make computable the theoretical Luenberger geodesic descent method, since we are able to explicit very accurate expressions of the corresponding geodesics. Convergence results are given.« less

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

Ahmad, Bhat Zahoor; Want, Basharat, E-mail: bawant@kashmiruniversity.ac.in

We investigate the structure and ferroelectric behavior of a lanthanide based metal-organic framework (MOF), [Nd(C{sub 4}H{sub 5}O{sub 6})(C{sub 4}H{sub 4}O{sub 6})][3H{sub 2}O]. X-ray crystal structure analyses reveal that it crystallizes in the P4{sub 1}2{sub 1}2 space group with Nd centres, coordinated by nine oxygen atoms, forming a distorted capped square antiprismatic geometry. The molecules, bridged by tartrate ligands, form a 2D chiral structure. The 2D sheets are further linked into a 3D porous framework via strong hydrogen-bonding scheme (O-H…O ≈ 2.113 Å). Dielectric studies reveal two anomalies at 295 K and 185 K. The former is a paraelectric-ferroelectric transition, and the later is attributed tomore » the freezing down of the motion of the hydroxyl groups. The phase transition is of second order, and the spontaneous polarization in low temperature phase is attributed to the ordering of protons of hydroxyl groups. The dielectric nonlinearity parameters have been calculated using Landau– Devonshire phenomenological theory. In addition, the most recent semiempirical models, Sparkle/PM7, Sparkle/RM1, and Sparkle/AM1, are tested on the present system to assay the accuracy of semiempirical quantum approaches to predict the geometries of solid MOFs. Our results show that Sparkle/PM7 model is the most accurate to predict the unit cell structure and coordination polyhedron geometry. The semiempirical methods are also used to calculate different ground state molecular properties.« less

Contact symmetries and Hamiltonian thermodynamics

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

Bravetti, A., E-mail: bravetti@correo.nucleares.unam.mx; Lopez-Monsalvo, C.S., E-mail: cesar.slm@correo.nucleares.unam.mx; Nettel, F., E-mail: Francisco.Nettel@roma1.infn.it

It has been shown that contact geometry is the proper framework underlying classical thermodynamics and that thermodynamic fluctuations are captured by an additional metric structure related to Fisher’s Information Matrix. In this work we analyse several unaddressed aspects about the application of contact and metric geometry to thermodynamics. We consider here the Thermodynamic Phase Space and start by investigating the role of gauge transformations and Legendre symmetries for metric contact manifolds and their significance in thermodynamics. Then we present a novel mathematical characterization of first order phase transitions as equilibrium processes on the Thermodynamic Phase Space for which the Legendremore » symmetry is broken. Moreover, we use contact Hamiltonian dynamics to represent thermodynamic processes in a way that resembles the classical Hamiltonian formulation of conservative mechanics and we show that the relevant Hamiltonian coincides with the irreversible entropy production along thermodynamic processes. Therefore, we use such property to give a geometric definition of thermodynamically admissible fluctuations according to the Second Law of thermodynamics. Finally, we show that the length of a curve describing a thermodynamic process measures its entropy production.« less

Modeling dispersive coupling and losses of localized optical and mechanical modes in optomechanical crystals

NASA Astrophysics Data System (ADS)

Eichenfield, Matt; Chan, Jasper; Safavi-Naeini, Amir H.; Vahala, Kerry J.; Painter, Oskar

2009-10-01

Periodically structured materials can sustain both optical and mechanical excitations which are tailored by the geometry. Here we analyze the properties of dispersively coupled planar photonic and phononic crystals: optomechanical crystals. In particular, the properties of co-resonant optical and mechanical cavities in quasi-1D (patterned nanobeam) and quasi-2D (patterned membrane) geometries are studied. It is shown that the mechanical Q and optomechanical coupling in these structures can vary by many orders of magnitude with modest changes in geometry. An intuitive picture is developed based upon a perturbation theory for shifting material boundaries that allows the optomechanical properties to be designed and optimized. Several designs are presented with mechanical frequency ~ 1-10 GHz, optical Q-factor Qo > 10^7, motional masses meff 100 femtograms, optomechanical coupling length LOM < 5 microns, and a radiation-limited mechanical Q-factor Qm > 10^7.

Tropomodulin 1 Constrains Fiber Cell Geometry during Elongation and Maturation in the Lens Cortex

PubMed Central

Nowak, Roberta B.

2012-01-01

Lens fiber cells exhibit a high degree of hexagonal packing geometry, determined partly by tropomodulin 1 (Tmod1), which stabilizes the spectrin-actin network on lens fiber cell membranes. To ascertain whether Tmod1 is required during epithelial cell differentiation to fiber cells or during fiber cell elongation and maturation, the authors quantified the extent of fiber cell disorder in the Tmod1-null lens and determined locations of disorder by confocal microscopy and computational image analysis. First, nearest neighbor analysis of fiber cell geometry in Tmod1-null lenses showed that disorder is confined to focal patches. Second, differentiating epithelial cells at the equator aligned into ordered meridional rows in Tmod1-null lenses, with disordered patches first observed in elongating fiber cells. Third, as fiber cells were displaced inward in Tmod1-null lenses, total disordered area increased due to increased sizes (but not numbers) of individual disordered patches. The authors conclude that Tmod1 is required first to coordinate fiber cell shapes and interactions during tip migration and elongation and second to stabilize ordered fiber cell geometry during maturation in the lens cortex. An unstable spectrin-actin network without Tmod1 may result in imbalanced forces along membranes, leading to fiber cell rearrangements during elongation, followed by propagation of disorder as fiber cells mature. PMID:22473940

Stability phase diagram of a perpendicular magnetic tunnel junction in noncollinear geometry

NASA Astrophysics Data System (ADS)

Strelkov, N.; Timopheev, A.; Sousa, R. C.; Chshiev, M.; Buda-Prejbeanu, L. D.; Dieny, B.

2017-05-01

Experimental measurements performed on MgO-based perpendicular magnetic tunnel junctions show a strong dependence of the stability voltage-field diagrams as a function of the direction of the magnetic field with respect to the plane of the sample. When the magnetic field is applied in-plane, systematic nonlinear phase boundaries are observed for various lateral sizes. The simulation results based on the phenomenological Landau-Lifshitz-Gilbert equation including the in-plane and out-of-plane spin transfer torques are consistent with the measurements if a second-order anisotropy contribution is considered. Furthermore, performing the stability analysis in linear approximation allowed us to analytically extract the critical switching voltage at zero temperature in the presence of an in-plane field. This study indicates that in the noncollinear geometry investigations are suitable to detect the presence of the second-order term in the anisotropy. Such higher order anisotropy term can yield an easy-cone anisotropy which reduces the thermal stability factor but allows for more reproducible spin transfer torque switching due to a reduced stochasticity of the switching. As a result, the energy per write event decreases much faster than the thermal stability factor as the second-order anisotropy becomes more negative. Easy-cone anisotropy can be useful for fast-switching spin transfer torque magnetic random access memories provided the thermal stability can be maintained above the required value for a given memory specification.

The Topology of Symmetric Tensor Fields

NASA Technical Reports Server (NTRS)

Levin, Yingmei; Batra, Rajesh; Hesselink, Lambertus; Levy, Yuval

1997-01-01

Combinatorial topology, also known as "rubber sheet geometry", has extensive applications in geometry and analysis, many of which result from connections with the theory of differential equations. A link between topology and differential equations is vector fields. Recent developments in scientific visualization have shown that vector fields also play an important role in the analysis of second-order tensor fields. A second-order tensor field can be transformed into its eigensystem, namely, eigenvalues and their associated eigenvectors without loss of information content. Eigenvectors behave in a similar fashion to ordinary vectors with even simpler topological structures due to their sign indeterminacy. Incorporating information about eigenvectors and eigenvalues in a display technique known as hyperstreamlines reveals the structure of a tensor field. The simplify and often complex tensor field and to capture its important features, the tensor is decomposed into an isotopic tensor and a deviator. A tensor field and its deviator share the same set of eigenvectors, and therefore they have a similar topological structure. A a deviator determines the properties of a tensor field, while the isotopic part provides a uniform bias. Degenerate points are basic constituents of tensor fields. In 2-D tensor fields, there are only two types of degenerate points; while in 3-D, the degenerate points can be characterized in a Q'-R' plane. Compressible and incompressible flows share similar topological feature due to the similarity of their deviators. In the case of the deformation tensor, the singularities of its deviator represent the area of vortex core in the field. In turbulent flows, the similarities and differences of the topology of the deformation and the Reynolds stress tensors reveal that the basic addie-viscosity assuptions have their validity in turbulence modeling under certain conditions.

Ab initio study for the IR spectroscopy of PbTiO3 and PbZrO3, primary blocks of PbZr1‑x Ti x O3

NASA Astrophysics Data System (ADS)

Peperstraete, Yoann; Amzallag, Emilie; Tétot, Robert; Roy, Pascale

2018-05-01

PbTiO3 (PT) and PbZrO3 (PZ) are the two primary blocks of the solid solution PbZr1‑x Ti x O3 (PZT). They can be modelled in different ways; but, in order to do comparable DFT calculations on PZT, with different values of x, one must find a unique method that can be used for both PT and PZ. In particular, we want to evaluate their vibrational properties to compare them with experimental data. Density functional theory (DFT) is used to perform structure geometry optimizations and electronic structure calculations, both on low- and high-temperature phase. Then, harmonic vibrational frequencies of their low-temperature phase are determined for transverse and longitudinal optical (TO & LO) phonons. Moreover, a detailed study of the eigenvectors shows that accurate calculations are necessary to correctly interpret and understand the IR spectra. In the end, the comparison of our theoretical results with previous experimental and theoretical data confirm the strong potential of the SOGGA (second-order generalized gradient approximation) functional to correctly describe PT, PZ and, hopefully, PZT; especially their structural and vibrational properties.

Performance of Different “Lab-On-Chip” Geometries for Making Double Emulsions to Form Polystyrene Shells

DOE PAGES

Viza, N. D.; Harding, D. R.

2017-12-20

Fluid properties and the geometry of lab-on-chip (LOC) designs together affect the formation of double emulsions for making inertial confinement fusion targets. Critical fluid properties include the fluids’ velocities and interfacial tension—a coupled effect that is best characterized by the capillary number (Ca)—and the relative volumetric flow rates (φ). The important geometry of the LOC is the orientation of the channels where they intersect (junction) and the spacing between successive junctions. T-junctions and focus-flow devices were tested. The latter geometry of a double cross (focus flow) performed better: single-emulsion droplets were formed over a wide range of fluid parameters (0.03more » < φ < 0.17 and 0.0003 < Ca < 0.001) at the first junction, and double emulsions were formed over a more limited range (φ > 0.5 and Ca < 0.4) at the second junction. A LOC design using the focus-flow design formed water–oil–water (W/O/W) double emulsions with the oil phase containing polystyrene. The double emulsions yielded shells with an outer dimension ranging from 2.3±0.07 mm to 4.3±0.23 mm and a wall thickness ranging from 30 μm to 1.6 mm. Thus, the value of the flow-rate ratio at the second junction provided the most-effective parameter for controlling the inner diameter, outer diameter, and wall thickness of the shell.« less

Performance of Different “Lab-On-Chip” Geometries for Making Double Emulsions to Form Polystyrene Shells

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

Viza, N. D.; Harding, D. R.

Fluid properties and the geometry of lab-on-chip (LOC) designs together affect the formation of double emulsions for making inertial confinement fusion targets. Critical fluid properties include the fluids’ velocities and interfacial tension—a coupled effect that is best characterized by the capillary number (Ca)—and the relative volumetric flow rates (φ). The important geometry of the LOC is the orientation of the channels where they intersect (junction) and the spacing between successive junctions. T-junctions and focus-flow devices were tested. The latter geometry of a double cross (focus flow) performed better: single-emulsion droplets were formed over a wide range of fluid parameters (0.03more » < φ < 0.17 and 0.0003 < Ca < 0.001) at the first junction, and double emulsions were formed over a more limited range (φ > 0.5 and Ca < 0.4) at the second junction. A LOC design using the focus-flow design formed water–oil–water (W/O/W) double emulsions with the oil phase containing polystyrene. The double emulsions yielded shells with an outer dimension ranging from 2.3±0.07 mm to 4.3±0.23 mm and a wall thickness ranging from 30 μm to 1.6 mm. Thus, the value of the flow-rate ratio at the second junction provided the most-effective parameter for controlling the inner diameter, outer diameter, and wall thickness of the shell.« less

Nature-inspired optimization of quasicrystalline arrays and all-dielectric optical filters and metamaterials

NASA Astrophysics Data System (ADS)

Namin, Frank Farhad A.

Quasicrystalline solids were first observed in nature in 1980s. Their lattice geometry is devoid of translational symmetry; however it possesses long-range order as well as certain orders of rotational symmetry forbidden by translational symmetry. Mathematically, such lattices are related to aperiodic tilings. Since their discovery there has been great interest in utilizing aperiodic geometries for a wide variety of electromagnetic (EM) and optical applications. The first thrust of this dissertation addresses applications of quasicrystalline geometries for wideband antenna arrays and plasmonic nano-spherical arrays. The first application considered is the design of suitable antenna arrays for micro-UAV (unmanned aerial vehicle) swarms based on perturbation of certain types of aperiodic tilings. Due to safety reasons and to avoid possible collision between micro-UAVs it is desirable to keep the minimum separation distance between the elements several wavelengths. As a result typical periodic planar arrays are not suitable, since for periodic arrays increasing the minimum element spacing beyond one wavelength will lead to the appearance of grating lobes in the radiation pattern. It will be shown that using this method antenna arrays with very wide bandwidths and low sidelobe levels can be designed. It will also be shown that in conjunction with a phase compensation method these arrays show a large degree of versatility to positional noise. Next aperiodic aggregates of gold nano-spheres are studied. Since traditional unit cell approaches cannot be used for aperiodic geometries, we start be developing new analytical tools for aperiodic arrays. A modified version of generalized Mie theory (GMT) is developed which defines scattering coefficients for aperiodic spherical arrays. Next two specific properties of quasicrystalline gold nano-spherical arrays are considered. The optical response of these arrays can be explained in terms of the grating response of the array (photonic resonance) and the plasmonic response of the spheres (plasmonic resonance). In particular the couplings between the photonic and plasmonic modes are studied. In periodic arrays this coupling leads to the formation of a so called photonic-plasmonic hybrid mode. The formation of hybrid modes is studied in quasicrystalline arrays. Quasicrystalline structures in essence possess several periodicities which in some cases can lead to the formation of multiple hybrid modes with wider bandwidths. It is also demonstrated that the performance of these arrays can be further enhanced by employing a perturbation method. The second property considered is local field enhancements in quasicrystalline arrays of gold nanospheres. It will be shown that despite a considerably smaller filling factor quasicrystalline arrays generate larger local field enhancements which can be even further enhanced by optimally placing perturbing spheres within the prototiles that comprise the aperiodic arrays. The second thrust of research in this dissertation focuses on designing all-dielectric filters and metamaterial coatings for the optical range. In higher frequencies metals tend to have a high loss and thus they are not suitable for many applications. Hence dielectrics are used for applications in optical frequencies. In particular we focus on designing two types of structures. First a near-perfect optical mirror is designed. The design is based on optimizing a subwavelength periodic dielectric grating to obtain appropriate effective parameters that will satisfy the desired perfect mirror condition. Second, a broadband anti-reflective all-dielectric grating with wide field of view is designed. The second design is based on a new computationally efficient genetic algorithm (GA) optimization method which shapes the sidewalls of the grating based on optimizing the roots of polynomial functions.

Laboratory demonstration of Stellar Intensity Interferometry using a software correlator

NASA Astrophysics Data System (ADS)

Matthews, Nolan; Kieda, David

2017-06-01

In this talk I will present measurements of the spatial coherence function of laboratory thermal (black-body) sources using Hanbury-Brown and Twiss interferometry with a digital off-line correlator. Correlations in the intensity fluctuations of a thermal source, such as a star, allow retrieval of the second order coherence function which can be used to perform high resolution imaging and source geometry characterization. We also demonstrate that intensity fluctuations between orthogonal polarization states are uncorrelated but can be used to reduce systematic noise. The work performed here can readily be applied to existing and future Imaging Air-Cherenkov telescopes to measure spatial properties of stellar sources. Some possible candidates for astronomy applications include close binary star systems, fast rotators, Cepheid variables, and potentially even exoplanet characterization.

Second-order Poisson Nernst-Planck solver for ion channel transport

PubMed Central

Zheng, Qiong; Chen, Duan; Wei, Guo-Wei

2010-01-01

The Poisson Nernst-Planck (PNP) theory is a simplified continuum model for a wide variety of chemical, physical and biological applications. Its ability of providing quantitative explanation and increasingly qualitative predictions of experimental measurements has earned itself much recognition in the research community. Numerous computational algorithms have been constructed for the solution of the PNP equations. However, in the realistic ion-channel context, no second order convergent PNP algorithm has ever been reported in the literature, due to many numerical obstacles, including discontinuous coefficients, singular charges, geometric singularities, and nonlinear couplings. The present work introduces a number of numerical algorithms to overcome the abovementioned numerical challenges and constructs the first second-order convergent PNP solver in the ion-channel context. First, a Dirichlet to Neumann mapping (DNM) algorithm is designed to alleviate the charge singularity due to the protein structure. Additionally, the matched interface and boundary (MIB) method is reformulated for solving the PNP equations. The MIB method systematically enforces the interface jump conditions and achieves the second order accuracy in the presence of complex geometry and geometric singularities of molecular surfaces. Moreover, two iterative schemes are utilized to deal with the coupled nonlinear equations. Furthermore, extensive and rigorous numerical validations are carried out over a number of geometries, including a sphere, two proteins and an ion channel, to examine the numerical accuracy and convergence order of the present numerical algorithms. Finally, application is considered to a real transmembrane protein, the Gramicidin A channel protein. The performance of the proposed numerical techniques is tested against a number of factors, including mesh sizes, diffusion coefficient profiles, iterative schemes, ion concentrations, and applied voltages. Numerical predictions are compared with experimental measurements. PMID:21552336

A physically based connection between fractional calculus and fractal geometry

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

Butera, Salvatore, E-mail: sg.butera@gmail.com; Di Paola, Mario, E-mail: mario.dipaola@unipa.it

2014-11-15

We show a relation between fractional calculus and fractals, based only on physical and geometrical considerations. The link has been found in the physical origins of the power-laws, ruling the evolution of many natural phenomena, whose long memory and hereditary properties are mathematically modelled by differential operators of non integer order. Dealing with the relevant example of a viscous fluid seeping through a fractal shaped porous medium, we show that, once a physical phenomenon or process takes place on an underlying fractal geometry, then a power-law naturally comes up in ruling its evolution, whose order is related to the anomalousmore » dimension of such geometry, as well as to the model used to describe the physics involved. By linearizing the non linear dependence of the response of the system at hand to a proper forcing action then, exploiting the Boltzmann superposition principle, a fractional differential equation is found, describing the dynamics of the system itself. The order of such equation is again related to the anomalous dimension of the underlying geometry.« less

Fast and accurate predictions of covalent bonds in chemical space.

PubMed

Chang, K Y Samuel; Fias, Stijn; Ramakrishnan, Raghunathan; von Lilienfeld, O Anatole

2016-05-07

We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated σ bonding to hydrogen, as well as σ and π bonding between main-group elements, occurring in small sets of iso-valence-electronic molecules with elements drawn from second to fourth rows in the p-block of the periodic table. Numerical evidence suggests that first order Taylor expansions of covalent bonding potentials can achieve high accuracy if (i) the alchemical interpolation is vertical (fixed geometry), (ii) it involves elements from the third and fourth rows of the periodic table, and (iii) an optimal reference geometry is used. This leads to near linear changes in the bonding potential, resulting in analytical predictions with chemical accuracy (∼1 kcal/mol). Second order estimates deteriorate the prediction. If initial and final molecules differ not only in composition but also in geometry, all estimates become substantially worse, with second order being slightly more accurate than first order. The independent particle approximation based second order perturbation theory performs poorly when compared to the coupled perturbed or finite difference approach. Taylor series expansions up to fourth order of the potential energy curve of highly symmetric systems indicate a finite radius of convergence, as illustrated for the alchemical stretching of H2 (+). Results are presented for (i) covalent bonds to hydrogen in 12 molecules with 8 valence electrons (CH4, NH3, H2O, HF, SiH4, PH3, H2S, HCl, GeH4, AsH3, H2Se, HBr); (ii) main-group single bonds in 9 molecules with 14 valence electrons (CH3F, CH3Cl, CH3Br, SiH3F, SiH3Cl, SiH3Br, GeH3F, GeH3Cl, GeH3Br); (iii) main-group double bonds in 9 molecules with 12 valence electrons (CH2O, CH2S, CH2Se, SiH2O, SiH2S, SiH2Se, GeH2O, GeH2S, GeH2Se); (iv) main-group triple bonds in 9 molecules with 10 valence electrons (HCN, HCP, HCAs, HSiN, HSiP, HSiAs, HGeN, HGeP, HGeAs); and (v) H2 (+) single bond with 1 electron.

Temperature Variations of Saturn Rings with Viewing Geometries from Prime to Equinox Cassini Missions

NASA Technical Reports Server (NTRS)

Deau, E. A.; Spilker, L. J.; Morishima, R.; Brooks, S.; Pilorz, S.; Altobelli, N.

2011-01-01

After more than six years in orbit around Saturn, the Cassini Composite Infrared Spectrometer (CIRS) has acquired an extensive set of measurements of Saturn's main rings (A, B, C and Cassini Division) in the thermal infrared. Temperatures were retrieved for the lit and unlit rings over a variety of ring geometries that include phase angle, solar and spacecraft elevations and local time. We show that some of these parameters (solar and spacecraft elevations, phase angle) play a role in the temperature variations in the first order, while the others (ring and particle local time) produced second order effects. The results of this comparison will be presented.

IGES transformer and NURBS in grid generation

NASA Technical Reports Server (NTRS)

Yu, Tzu-Yi; Soni, Bharat K.

1993-01-01

In the field of Grid Generation and the CAD/CAM, there are numerous geometry output formats which require the designer to spend a great deal of time manipulating geometrical entities in order to achieve a useful sculptured geometrical description for grid generation. Also in this process, there is a danger of losing fidelity of the geometry under consideration. This stresses the importance of a standard geometry definition for the communication link between varying CAD/CAM and grid system. The IGES (Initial Graphics Exchange Specification) file is a widely used communication between CAD/CAM and the analysis tools. The scientists at NASA Research Centers - including NASA Ames, NASA Langley, NASA Lewis, NASA Marshall - have recognized this importance and, therefore, in 1992 they formed the committee of the 'NASA-IGES' which is the subset of the standard IGES. This committee stresses the importance and encourages the CFD community to use the standard IGES file for the interface between the CAD/CAM and CFD analysis. Also, two of the IGES entities -- the NURBS Curve (Entity 126) and NURBS Surface (Entity 128) -- which have many useful geometric properties -- like the convex hull property, local control property and affine invariance, also widely utilized analytical geometries can be accurately represented using NURBS. This is important in today grid generation tools because of the emphasis of the interactive design. To satisfy the geometry transformation between the CAD/CAM system and Grid Generation field, the CAGI (Computer Aided Geometry Design) developed, which include the Geometry Transformation, Geometry Manipulation and Geometry Generation as well as the user interface. This paper will present the successful development IGES file transformer and application of NURBS definition in the grid generation.

Higher-harmonic collective modes in a trapped gas from second-order hydrodynamics

DOE PAGES

Lewis, William E.; Romatschke, P.

2017-02-21

Utilizing a second-order hydrodynamics formalism, the dispersion relations for the frequencies and damping rates of collective oscillations as well as spatial structure of these modes up to the decapole oscillation in both two- and three- dimensional gas geometries are calculated. In addition to higher-order modes, the formalism also gives rise to purely damped "non-hydrodynamic" modes. We calculate the amplitude of the various modes for both symmetric and asymmetric trap quenches, finding excellent agreement with an exact quantum mechanical calculation. Furthermore, we find that higher-order hydrodynamic modes are more sensitive to the value of shear viscosity, which may be of interestmore » for the precision extraction of transport coefficients in Fermi gas systems.« less

Higher-harmonic collective modes in a trapped gas from second-order hydrodynamics

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

Lewis, William E.; Romatschke, P.

Utilizing a second-order hydrodynamics formalism, the dispersion relations for the frequencies and damping rates of collective oscillations as well as spatial structure of these modes up to the decapole oscillation in both two- and three- dimensional gas geometries are calculated. In addition to higher-order modes, the formalism also gives rise to purely damped "non-hydrodynamic" modes. We calculate the amplitude of the various modes for both symmetric and asymmetric trap quenches, finding excellent agreement with an exact quantum mechanical calculation. Furthermore, we find that higher-order hydrodynamic modes are more sensitive to the value of shear viscosity, which may be of interestmore » for the precision extraction of transport coefficients in Fermi gas systems.« less

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

Wang, L. F., E-mail: wang-lifeng@iapcm.ac.cn; Ye, W. H.; Liu, Jie

In this research, a weakly nonlinear (WN) model has been developed considering the growth of a small perturbation on a cylindrical interface between two incompressible fluids which is subject to arbitrary radial motion. We derive evolution equations for the perturbation amplitude up to third order, which can depict the linear growth of the fundamental mode, the generation of the second and third harmonics, and the third-order (second-order) feedback to the fundamental mode (zero-order). WN solutions are obtained for a special uniformly convergent case. WN analyses are performed to address the dependence of interface profiles, amplitudes of inward-going and outward-going parts,more » and saturation amplitudes of linear growth of the fundamental mode on the Atwood number, the mode number (m), and the initial perturbation. The difference of WN evolution in cylindrical geometry from that in planar geometry is discussed in some detail. It is shown that interface profiles are determined mainly by the inward and outward motions rather than bubbles and spikes. The amplitudes of inward-going and outward-going parts are strongly dependent on the Atwood number and the initial perturbation. For low-mode perturbations, the linear growth of fundamental mode cannot be saturated by the third-order feedback. For fixed Atwood numbers and initial perturbations, the linear growth of fundamental mode can be saturated with increasing m. The saturation amplitude of linear growth of the fundamental mode is typically 0.2λ–0.6λ for m < 100, with λ being the perturbation wavelength. Thus, it should be included in applications where Bell-Plesset [G. I. Bell, Los Alamos Scientific Laboratory Report No. LA-1321, 1951; M. S. Plesset, J. Appl. Phys. 25, 96 (1954)] converging geometry effects play a pivotal role, such as inertial confinement fusion implosions.« less

On probability-possibility transformations

NASA Technical Reports Server (NTRS)

Klir, George J.; Parviz, Behzad

1992-01-01

Several probability-possibility transformations are compared in terms of the closeness of preserving second-order properties. The comparison is based on experimental results obtained by computer simulation. Two second-order properties are involved in this study: noninteraction of two distributions and projections of a joint distribution.

Supersonic second order analysis and optimization program user's manual

NASA Technical Reports Server (NTRS)

Clever, W. C.

1984-01-01

Approximate nonlinear inviscid theoretical techniques for predicting aerodynamic characteristics and surface pressures for relatively slender vehicles at supersonic and moderate hypersonic speeds were developed. Emphasis was placed on approaches that would be responsive to conceptual configuration design level of effort. Second order small disturbance theory was utilized to meet this objective. Numerical codes were developed for analysis and design of relatively general three dimensional geometries. Results from the computations indicate good agreement with experimental results for a variety of wing, body, and wing-body shapes. Case computational time of one minute on a CDC 176 are typical for practical aircraft arrangement.

Nonlinearly driven harmonics of Alfvén modes

NASA Astrophysics Data System (ADS)

Zhang, B.; Breizman, B. N.; Zheng, L. J.; Berk, H. L.

2014-01-01

In order to study the leading order nonlinear magneto-hydrodynamic (MHD) harmonic response of a plasma in realistic geometry, the AEGIS code has been generalized to account for inhomogeneous source terms. These source terms are expressed in terms of the quadratic corrections that depend on the functional form of a linear MHD eigenmode, such as the Toroidal Alfvén Eigenmode. The solution of the resultant equation gives the second order harmonic response. Preliminary results are presented here.

Influence of the Gap Width on the Geometry of the Welded Joint in Hybrid Laser-Arc Welding

NASA Astrophysics Data System (ADS)

Turichin, G.; Tsibulskiy, I.; Kuznetsov, M.; Akhmetov, A.; Mildebrath, M.; Hassel, T.

The aim of this research was the experimental investigation of the influence of the gap width and speed of the welding wire on the changes of the geometry in the welded joint in the hybrid laser-arc welding of shipbuilding steel RS E36. The research was divided into three parts. First, in order to understand the influence of the gap width on the welded joint geometry, experimental research was done using continuous wave fiber laser IPG YLS-15000 with arc rectifier VDU-1500DC. The second part involved study of the geometry of the welded joint and hardness test results. Three macrosections from each welded joint were obtained. Influence of the gap width and welding wire speed on the welded joint geometry was researched in the three lines: in the right side of the plates, middle welded joint and in the root welded joint.

Changes in geometrical and biomechanical properties of immature male and female rat tibia

NASA Technical Reports Server (NTRS)

Zernicke, Ronald F.; Hou, Jack C.-H.; Vailas, Arthur C.; Nishimoto, Mitchell; Patel, Sanjay

1990-01-01

The differences in the geometry and mechanical properties of immature male and female rat tibiae were detailed in order to provide comparative data for spaceflight, exercise, or disease experiments that use immature rats as an animal model. The experiment focuses on the particularly rapid period of growth that occurs in the Sprague-Dawley rat between 40 and 60 d of age. Tibial length and middiaphysical cross-sectional data were analyzed for eight different groups of rats according to age and sex, and tibial mechanical properties were obtained via three-point bending tests to failure. Results indicate that, during the 15 d period of rapid growth, changes in rat tibial geometry are more important than changes in bone material properties for influencing the mechanical properties of the tibia. Male tibiae changed primarily in structural properties, while in the female rats major changes in mechanical properties of the tibia were only attributable to changes in the structural properties of the bone.

On the Relative Relevance of Subject-Specific Geometries and Degeneration-Specific Mechanical Properties for the Study of Cell Death in Human Intervertebral Disk Models

PubMed Central

Malandrino, Andrea; Pozo, José M.; Castro-Mateos, Isaac; Frangi, Alejandro F.; van Rijsbergen, Marc M.; Ito, Keita; Wilke, Hans-Joachim; Dao, Tien Tuan; Ho Ba Tho, Marie-Christine; Noailly, Jérôme

2015-01-01

Capturing patient- or condition-specific intervertebral disk (IVD) properties in finite element models is outmost important in order to explore how biomechanical and biophysical processes may interact in spine diseases. However, disk degenerative changes are often modeled through equations similar to those employed for healthy organs, which might not be valid. As for the simulated effects of degenerative changes, they likely depend on specific disk geometries. Accordingly, we explored the ability of continuum tissue models to simulate disk degenerative changes. We further used the results in order to assess the interplay between these simulated changes and particular IVD morphologies, in relation to disk cell nutrition, a potentially important factor in disk tissue regulation. A protocol to derive patient-specific computational models from clinical images was applied to different spine specimens. In vitro, IVD creep tests were used to optimize poro-hyperelastic input material parameters in these models, in function of the IVD degeneration grade. The use of condition-specific tissue model parameters in the specimen-specific geometrical models was validated against independent kinematic measurements in vitro. Then, models were coupled to a transport-cell viability model in order to assess the respective effects of tissue degeneration and disk geometry on cell viability. While classic disk poro-mechanical models failed in representing known degenerative changes, additional simulation of tissue damage allowed model validation and gave degeneration-dependent material properties related to osmotic pressure and water loss, and to increased fibrosis. Surprisingly, nutrition-induced cell death was independent of the grade-dependent material properties, but was favored by increased diffusion distances in large IVDs. Our results suggest that in situ geometrical screening of IVD morphology might help to anticipate particular mechanisms of disk degeneration. PMID:25717471

Structural properties of hydration shell around various conformations of simple polypeptides.

PubMed

Czapiewski, Dariusz; Zielkiewicz, Jan

2010-04-08

In this paper we investigate structural properties of water within the solvation shell around the peptide core created by a well-defined conformation of polypeptide chain. The following secondary structures are investigated: linear (straight chain), and three helices PII (polyproline-like), 3(10), and alpha. We propose using the two-particle contribution to entropy as a rational measure of the water structural ordering within the solvation layer. This contribution divides into two terms, depending on the peptide-water and water-water interactions, respectively, and in this paper both terms are investigated. The structure of "solvation" water is described by the second term, and therefore it mainly attracts our attention. Determination of this term, however, is not an easy task, requiring some controversial approximations. Therefore, we have transformed this term to the form of some rational parameter which measures the local structural ordering of water within the solvation shell. Moreover, the results of several independent investigations are reported: we adopt the harmonic approximation for an independent estimation of the water entropy within the solvation shell, and we also study structure of the water-water hydrogen bond network, mean geometry of a single hydrogen bond, the self-diffusion coefficients (both translational and rotational) of water, and the mean lifetimes of water-water and water-peptide hydrogen bonds. All the obtained results lead to the conclusion that the local structure of water within the solvation shell changes only slightly in comparison to the bulk one. If so, the measure of local water ordering proposed by us is exploited with the aim to gain the deeper insight on the structural properties of "solvation" water. It has been shown that this parameter can be factored into three terms, which measure translational, configurational, and orientational ordering, respectively. Using this factoring, the ordering map for a precise description of the water local ordering has been built. An interesting correlation is observed: the points on this map lie approximately on the straight line, while the linear conformations clearly deviate from the general tendency. Further analysis of the obtained results allows us to express the supposition that an increasing local ordering of water around given secondary structure corresponds to an increasing relative stability of this structure in aqueous solution. Analyzing the geometry of the water-water hydrogen bond network within the solvation layer, we find some systematic deviations of this geometry from the bulk water properties. We also observe that the alanine peptides (excluding the linear form) disturb the hydrogen bond network in the less range, and in another way than the various conformations of polyglycine, while the linear form of polyalanine behaves very similarly to the glycine ones. Next, investigating the dynamic properties, we also conclude that water near the peptide surface creates a pseudorigid structure, a "halo" around the peptide core. This "halo" is stabilized by slightly higher energy of the hydrogen bonds network: we have found that within this region the hydrogen bonds network is slightly less distorted, the water-water hydrogen bonds are a little more stable and their mean lifetime is clearly longer that that of bulk water. Significant differences between the alanine- and glycine-based polypeptides are also visible. It has also been found that this solvation layer interacts with the polyalanine in another way than with polyglycine. Although in the case of the glycine-based polypeptide this layer slides relatively freely over the peptide surface, for the alanine-based polypeptide this sliding is strongly hindered by the presence of the methyl groups, and this effect is additionally enhanced by a rise in the solvation layer rigidity. Thus, the survey of various dynamic properties allows us to perceive and to explain distinct differences in behavior of water within the solvation shell around both glycine and alanine peptides.

Virtual Treatment of Basilar Aneurysms Using Shape Memory Polymer Foam

PubMed Central

Ortega, J.M.; Hartman, J.; Rodriguez, J.N.; Maitland, D.J.

2013-01-01

Numerical simulations are performed on patient-specific basilar aneurysms that are treated with shape memory polymer (SMP) foam. In order to assess the post-treatment hemodynamics, two modeling approaches are employed. In the first, the foam geometry is obtained from a micro-CT scan and the pulsatile blood flow within the foam is simulated for both Newtonian and non-Newtonian viscosity models. In the second, the foam is represented as a porous media continuum, which has permeability properties that are determined by computing the pressure gradient through the foam geometry over a range of flow speeds comparable to those of in vivo conditions. Virtual angiography and additional post-processing demonstrate that the SMP foam significantly reduces the blood flow speed within the treated aneurysms, while eliminating the high-frequency velocity fluctuations that are present within the pre-treatment aneurysms. An estimation of the initial locations of thrombus formation throughout the SMP foam is obtained by means of a low fidelity thrombosis model that is based upon the residence time and shear rate of blood. The Newtonian viscosity model and the porous media model capture similar qualitative trends, though both yield a smaller volume of thrombus within the SMP foam. PMID:23329002

Virtual Treatment of Basilar Aneurysms Using Shape Memory Polymer Foam

NASA Astrophysics Data System (ADS)

Ortega, J. M.; Hartman, J.; Rodriguez, J. N.; Maitland, D. J.

2012-11-01

Numerical simulations are performed on patient-specific basilar aneurysms that are treated with shape memory polymer (SMP) foam. In order to assess the post-treatment hemodynamics, two modeling approaches are employed. In the first, the foam geometry is obtained from a micro-CT scan and the pulsatile blood flow within the foam is simulated for both Newtonian and non-Newtonian viscosity models. In the second, the foam is represented as a porous media continuum, which has permeability properties that are determined by computing the pressure gradient through the foam geometry over a range of flow speeds comparable to those of in vivo conditions. Virtual angiography and additional post-processing demonstrate that the SMP foam significantly reduces the blood flow speed within the treated aneurysms, while eliminating the high-frequency velocity fluctuations that are present prior to treatment. A prediction of the initial locations of thrombus formation throughout the SMP foam is obtained by means of a low fidelity thrombosis model that is based upon the residence time and shear rate of blood. The two modeling approaches capture similar qualitative trends for the initial locations of thrombus within the SMP foam.

Near- and far-field investigation of dark and bright higher order resonances in square loop elements at mid-infrared wavelengths.

PubMed

Tucker, Eric; D'Archangel, Jeffrey; Boreman, Glenn

2017-03-06

Three different size gold square loop structures were fabricated as arrays on ZnS over a ground plane and designed to have absorptive fundamental, second order, and third order resonances at a wavelength of 10.6 µm and 60° off-normal. The angular dependent far-field spectral absorptivity was investigated over the mid-infrared for each size loop array. It was found that the second order modes were dark at normal incidence, but became excited at off-normal incidence, which is consistent with previous work for similar geometry structures. Furthermore, near-field measurements and simulations at a wavelength of 10.6 µm and 60° off-normal showed that the second order mode (quadrupolar) of the medium size loop yielded a near-field response similar in magnitude to the fundamental mode (dipolar) of the small size loop, which can be important for sensing related applications where both strong near-field enhancement and more uniform or less localized field is beneficial.

Impact of second-order piezoelectricity on electronic and optical properties of c-plane InxGa1-xN quantum dots: Consequences for long wavelength emitters

NASA Astrophysics Data System (ADS)

Patra, Saroj Kanta; Schulz, Stefan

2017-09-01

In this work, we present a detailed analysis of the second-order piezoelectric effect in c-plane InxGa1-xN/GaN quantum dots and its consequences for electronic and optical properties of these systems. Special attention is paid to the impact of increasing In content x on the results. We find that in general the second-order piezoelectric effect leads to an increase in the electrostatic built-in field. Furthermore, our results show that for an In content ≥30%, this increase in the built-in field has a significant effect on the emission wavelength and the radiative lifetimes. For instance, at 40% In, the radiative lifetime is more than doubled when taking second-order piezoelectricity into account. Overall, our calculations reveal that when designing and describing the electronic and optical properties of c-plane InxGa1-xN/GaN quantum dot based light emitters with high In contents, second-order piezoelectric effects cannot be neglected.

Defects in Nonlinear Elastic Crystals: Differential Geometry, Finite Kinematics, and Second-Order Analytical Solutions

DTIC Science & Technology

2015-04-01

of unit length: da = F L a αδ α Ad A , da = F L−1αaδ A α dA . (2.12) The metric tensor associated with the deformed... A spatial density tensor θ and Frank vector ω̂ of the following forms are consistent with geometry of the problem: θ = θzzgz ⊗ gz = ω̂δ(r)gz ⊗ gz = δ...stress depends quadratically on strain, with the elastic potential cubic in strain and including elastic constants of

A High-Order Immersed Boundary Method for Acoustic Wave Scattering and Low-Mach Number Flow-Induced Sound in Complex Geometries

PubMed Central

Seo, Jung Hee; Mittal, Rajat

2010-01-01

A new sharp-interface immersed boundary method based approach for the computation of low-Mach number flow-induced sound around complex geometries is described. The underlying approach is based on a hydrodynamic/acoustic splitting technique where the incompressible flow is first computed using a second-order accurate immersed boundary solver. This is followed by the computation of sound using the linearized perturbed compressible equations (LPCE). The primary contribution of the current work is the development of a versatile, high-order accurate immersed boundary method for solving the LPCE in complex domains. This new method applies the boundary condition on the immersed boundary to a high-order by combining the ghost-cell approach with a weighted least-squares error method based on a high-order approximating polynomial. The method is validated for canonical acoustic wave scattering and flow-induced noise problems. Applications of this technique to relatively complex cases of practical interest are also presented. PMID:21318129

A fourth-order Cartesian grid embeddedboundary method for Poisson’s equation

DOE PAGES

Devendran, Dharshi; Graves, Daniel; Johansen, Hans; ...

2017-05-08

In this paper, we present a fourth-order algorithm to solve Poisson's equation in two and three dimensions. We use a Cartesian grid, embedded boundary method to resolve complex boundaries. We use a weighted least squares algorithm to solve for our stencils. We use convergence tests to demonstrate accuracy and we show the eigenvalues of the operator to demonstrate stability. We compare accuracy and performance with an established second-order algorithm. We also discuss in depth strategies for retaining higher-order accuracy in the presence of nonsmooth geometries.

A fourth-order Cartesian grid embeddedboundary method for Poisson’s equation

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

Devendran, Dharshi; Graves, Daniel; Johansen, Hans

In this paper, we present a fourth-order algorithm to solve Poisson's equation in two and three dimensions. We use a Cartesian grid, embedded boundary method to resolve complex boundaries. We use a weighted least squares algorithm to solve for our stencils. We use convergence tests to demonstrate accuracy and we show the eigenvalues of the operator to demonstrate stability. We compare accuracy and performance with an established second-order algorithm. We also discuss in depth strategies for retaining higher-order accuracy in the presence of nonsmooth geometries.

Factorial structure and psychometric properties of a brief version of the Reminiscence Functions Scale with Chinese older adults.

PubMed

Lou, Vivian W Q; Choy, Jacky C P

2014-05-01

The current study aims to examine the factorial structure and psychometric properties of a brief version of the Reminiscence Functions Scale (RFS), a 14-item assessment tool of reminiscence functions, with Chinese older adults. The scale, covering four reminiscence functions (boredom reduction, bitterness revival, problem solving, and identity) was translated from English into Chinese and administered to older adults (N=675). Confirmatory factor analysis and hierarchical confirmatory factor analysis were conducted to examine its factorial structure, and its psychometric properties and criterion validity were examined. Confirmatory factor analysis supports a second-order model comprising one second-order factor and four first-order factors of RFS. The Cronbach's alpha of the subscales ranged from 0.75 to 0.90. The brief RFS contains a second-order factorial structure. Its psychometric properties support it as a sound instrument for measuring reminiscence functions among Chinese older adults.

Weakly nonlinear incompressible Rayleigh-Taylor instability in spherical and planar geometries

NASA Astrophysics Data System (ADS)

Zhang, J.; Wang, L. F.; Ye, W. H.; Guo, H. Y.; Wu, J. F.; Ding, Y. K.; Zhang, W. Y.; He, X. T.

2018-02-01

The relationship between the weakly nonlinear (WN) solutions of the Rayleigh-Taylor instability in spherical geometry [Zhang et al., Phys. Plasmas 24, 062703 (2017)] and those in planar geometry [Wang et al., Phys. Plasmas 19, 112706 (2012)] is analyzed. In the high-mode perturbation limit ( Pn(cos θ), n ≫1 ), it is found that at the equator, the contributions of mode P2 n along with its neighboring modes, mode P3 n along with its neighboring modes, and mode Pn at the third order along with its neighboring modes are equal to those of the second harmonic, the third harmonic, and the third-order feedback to the fundamental mode, respectively, in the planar case with a perturbation of the same wave vector and amplitude as those at the equator. The trends of WN results in spherical geometry towards the corresponding planar counterparts are found, and the convergence behaviors of the neighboring modes of Pn, P2 n , and P3 n are analyzed. Moreover, the spectra generated from the high-mode perturbations in the WN regime are provided. For low-mode perturbations, it is found that the fundamental modes saturate at larger amplitudes than the planar result. The geometry effect makes the bubbles at or near the equator grow faster than the bubbles in planar geometry in the WN regime.

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

DOE PAGES

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

2015-05-26

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

Formulation of aerodynamic prediction techniques for hypersonic configuration design

NASA Technical Reports Server (NTRS)

1979-01-01

An investigation of approximate theoretical techniques for predicting aerodynamic characteristics and surface pressures for relatively slender vehicles at moderate hypersonic speeds was performed. Emphasis was placed on approaches that would be responsive to preliminary configuration design level of effort. Supersonic second order potential theory was examined in detail to meet this objective. Shock layer integral techniques were considered as an alternative means of predicting gross aerodynamic characteristics. Several numerical pilot codes were developed for simple three dimensional geometries to evaluate the capability of the approximate equations of motion considered. Results from the second order computations indicated good agreement with higher order solutions and experimental results for a variety of wing like shapes and values of the hypersonic similarity parameter M delta approaching one.

Vibrational and electronic absorption spectral studies of 5-amino-1-(4-bromophenyl)-3-phenyl-1-H-pyrazole

NASA Astrophysics Data System (ADS)

Prasad, M. V. S.; Chaitanya, Kadali; Udaya Sri, N.; Veeraiah, V.

2012-12-01

The FT-IR and FT-Raman spectra of 5-amino-1-(4-bromophenyl)-3-phenyl-1-H-pyrazole have been measured in the regions 4000-400 cm-1 and 3500-100 cm-1, respectively. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been carried out with the help of DFT method. The assignments of the vibrational spectra have been carried out with the normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The first-order hyperpolarizability (β0) and related properties (μ, α0, and Δα) of 5A4BP3PP are calculated by using HF/6-31G(d,p) method on the finite field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bonding orbital (NBO) analysis. The results show that electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies E(2) confirms the occurrence of the intramolecular charge transfer (ICT) within the molecule. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by TDDFT using 6-31G(d,p). The HOMO-LUMO calculations indicating the charge transfer takes place within the molecule.

Dynamics in thin folded polymer films

NASA Astrophysics Data System (ADS)

Croll, Andrew; Rozairo, Damith

Origami and Kirigami inspired structures depend on a complex interplay between geometry and material properties. While clearly important to the overall function, very little attention has focused on how extreme curvatures and singularities in real materials influence the overall dynamic behaviour of folded structures. In this work we use a set of three polymer thin films in order to closely examine the interaction of material and geometry. Specifically, we use polydimethylsiloxane (PDMS), polystyrene (PS) and polycarbonate (PC) thin films which we subject to loading in several model geometries of varying complexity. Depending on the material, vastly different responses are noted in our experiments; D-cones can annihilate, cut or lead to a crumpling cascade when pushed through a film. Remarkably, order can be generated with additional perturbation. Finally, the role of adhesion in complex folded structures can be addressed. AFOSR under the Young Investigator Program (FA9550-15-1-0168).

High-Accuracy Ring Laser Gyroscopes: Earth Rotation Rate and Relativistic Effects

NASA Astrophysics Data System (ADS)

Beverini, N.; Di Virgilio, A.; Belfi, J.; Ortolan, A.; Schreiber, K. U.; Gebauer, A.; Klügel, T.

2016-06-01

The Gross Ring G is a square ring laser gyroscope, built as a monolithic Zerodur structure with 4 m length on all sides. It has demonstrated that a large ring laser provides a sensitivity high enough to measure the rotational rate of the Earth with a high precision of ΔΩE < 10-8. It is possible to show that further improvement in accuracy could allow the observation of the metric frame dragging, produced by the Earth rotating mass (Lense-Thirring effect), as predicted by General Relativity. Furthermore, it can provide a local measurement of the Earth rotational rate with a sensitivity near to that provided by the international system IERS. The GINGER project is intending to take this level of sensitivity further and to improve the accuracy and the long-term stability. A monolithic structure similar to the G ring laser is not available for GINGER. Therefore the preliminary goal is the demonstration of the feasibility of a larger gyroscope structure, where the mechanical stability is obtained through an active control of the geometry. A prototype moderate size gyroscope (GP-2) has been set up in Pisa in order to test this active control of the ring geometry, while a second structure (GINGERino) has been installed inside the Gran Sasso underground laboratory in order to investigate the properties of a deep underground laboratory in view of an installation of a future GINGER apparatus. The preliminary data on these two latter instruments are presented.

Equivalent magnetization over the World's Ocean and the World Digital Magnetic Anomaly Map

NASA Astrophysics Data System (ADS)

Dyment, Jerome; Choi, Yujin; Hamoudi, Mohamed; Thébault, Erwan; Quesnel, Yoann; Roest, Walter; Lesur, Vincent

2014-05-01

As a by-product of our recent work to build a candidate model over the oceans for the second version of the World Digital Magnetic Anomaly Map (WDMAM), we derived global distributions of the equivalent magnetization in oceanic domains. In a first step, we use classic point source forward modeling on a spherical Earth to build a forward model of the marine magnetic anomalies at sea-surface. We estimate magnetization vectors using the age map of the ocean floor, the relative plate motions, the apparent polar wander path for Africa, and a geomagnetic reversal time scale. We assume two possible magnetized source geometry, involving both a 1 km-thick layer bearing a 10 A/m magnetization either on a regular spherical shell with a constant, 5 km-deep, bathymetry (simple geometry) or following the topography of the oceanic basement as defined by the bathymetry and sedimentary thickness (realistic geometry). Adding a present-day geomagnetic field model allows the computation of our initial magnetic anomaly model. In a second step, we adjust this model to the existing marine magnetic anomaly data, in order to make it consistent with these data. To do so, we extract synthetic magnetic along the ship tracks for which real data are available and we compare quantitatively the measured and computed anomalies on 100, 200 or 400 km-long sliding windows (depending the spreading rate). Among the possible comparison criteria, we discard the maximal range - too dependent on local values - and the correlation and coherency - the geographical adjustment between model and data being not accurate enough - to favor the standard deviation around the mean value. The ratio between the standard deviations of data and model on each sliding window represent an estimate of the magnetization ratio causing the anomalies, which we interpolate to adjust the initial magnetic anomaly model to the data and therefore compute a final model to be included in our WDMAM candidate over the oceanic regions lacking data. The above ratio, after division by the magnetization of 10 A/m used in the model, represents an estimate of the equivalent magnetization under the considered magnetized source geometry. The resulting distributions of equivalent magnetization are further discussed in terms of mid-ocean ridges, presence of hotspots and oceanic plateaus, and the age of the oceanic lithosphere. Global marine magnetic data sets and models represent a useful tool to assess first order magnetic properties of the oceanic lithosphere.

Geometry-Related Children's Literature Improves the Geometry Achievement and Attitudes of Second-Grade Students

ERIC Educational Resources Information Center

McAndrew, Erica M.; Morris, Wendy L.; Fennell, Francis

2017-01-01

Use of mathematics-related literature can engage students' interest and increase their understanding of mathematical concepts. A quasi-experimental study of two second-grade classrooms assessed whether daily inclusion of geometry-related literature in the classroom improved attitudes toward geometry and achievement in geometry. Consistent with the…

Superconvergent second order Cartesian method for solving free boundary problem for invadopodia formation

NASA Astrophysics Data System (ADS)

Gallinato, Olivier; Poignard, Clair

2017-06-01

In this paper, we present a superconvergent second order Cartesian method to solve a free boundary problem with two harmonic phases coupled through the moving interface. The model recently proposed by the authors and colleagues describes the formation of cell protrusions. The moving interface is described by a level set function and is advected at the velocity given by the gradient of the inner phase. The finite differences method proposed in this paper consists of a new stabilized ghost fluid method and second order discretizations for the Laplace operator with the boundary conditions (Dirichlet, Neumann or Robin conditions). Interestingly, the method to solve the harmonic subproblems is superconvergent on two levels, in the sense that the first and second order derivatives of the numerical solutions are obtained with the second order of accuracy, similarly to the solution itself. We exhibit numerical criteria on the data accuracy to get such properties and numerical simulations corroborate these criteria. In addition to these properties, we propose an appropriate extension of the velocity of the level-set to avoid any loss of consistency, and to obtain the second order of accuracy of the complete free boundary problem. Interestingly, we highlight the transmission of the superconvergent properties for the static subproblems and their preservation by the dynamical scheme. Our method is also well suited for quasistatic Hele-Shaw-like or Muskat-like problems.

Development of MCAERO wing design panel method with interactive graphics module

NASA Technical Reports Server (NTRS)

Hawk, J. D.; Bristow, D. R.

1984-01-01

A reliable and efficient iterative method has been developed for designing wing section contours corresponding to a prescribed subcritical pressure distribution. The design process is initialized by using MCAERO (MCAIR 3-D Subsonic Potential Flow Analysis Code) to analyze a baseline configuration. A second program DMCAERO is then used to calculate a matrix containing the partial derivative of potential at each control point with respect to each unknown geometry parameter by applying a first-order expansion to the baseline equations in MCAERO. This matrix is calculated only once but is used in each iteration cycle to calculate the geometry perturbation and to analyze the perturbed geometry. The potential on the new geometry is calculated by linear extrapolation from the baseline solution. This extrapolated potential is converted to velocity by numerical differentiation, and velocity is converted to pressure by using Bernoulli's equation. There is an interactive graphics option which allows the user to graphically display the results of the design process and to interactively change either the geometry or the prescribed pressure distribution.

Weakly nonlinear incompressible Rayleigh-Taylor instability in spherical geometry

NASA Astrophysics Data System (ADS)

Zhang, J.; Wang, L. F.; Ye, W. H.; Wu, J. F.; Guo, H. Y.; Zhang, W. Y.; He, X. T.

2017-06-01

In this research, a weakly nonlinear (WN) model for the incompressible Rayleigh-Taylor instability in cylindrical geometry [Wang et al., Phys. Plasmas 20, 042708 (2013)] is generalized to spherical geometry. The evolution of the interface with an initial small-amplitude single-mode perturbation in the form of Legendre mode (Pn) is analysed with the third-order WN solutions. The transition of the small-amplitude perturbed spherical interface to the bubble-and-spike structure can be observed by our model. For single-mode perturbation Pn, besides the generation of P 2 n and P 3 n , which are similar to the second and third harmonics in planar and cylindrical geometries, many other modes in the range of P0- P 3 n are generated by mode-coupling effects up to the third order. With the same initial amplitude, the bubbles at the pole grow faster than those at the equator in the WN regime. Furthermore, it is found that the behavior of the bubbles at the pole is similar to that of three-dimensional axisymmetric bubbles, while the behavior of the bubbles at the equator is similar to that of two-dimensional bubbles.

Analysis of artery blood flow before and after angioplasty

NASA Astrophysics Data System (ADS)

Tomaszewski, Michał; Baranowski, Paweł; Małachowski, Jerzy; Damaziak, Krzysztof; Bukała, Jakub

2018-01-01

The study presents a comparison of results obtained from numerical simulations of blood flow in two different arteries. One of them was considered to be narrowed in order to simulate an arteriosclerosis obstructing the blood flow in the vessel, whereas the second simulates the vessel after angioplasty treatment. During the treatment, a biodegradable stent is inserted into the artery, which prevents the vessel walls from collapsing. The treatment was simulated through the use of numerical simulation using the finite element method. The final mesh geometry obtained from the analysis was exported to the dedicated software in order to create geometry in which a flow domain inside the artery with the stent was created. The flow analysis was conducted in ANSYS Fluent software with non-deformable vessel walls.

Computational investigation on the structures and electronic properties of the nanosized rhenium clusters

DOE PAGES

Zhao, Run -Ning; Chen, Rui; Yuan, Yan -Hong; ...

2017-08-10

Here, the stable equilibrium geometries, relative stabilities, and electronic and magnetic characteristics of Re n (n = 2–16) clusters were investigated by density functional theory method. The calculated fragmentation energies and second-order differences of energies exhibited interestingly that the stabilities of Re n (n = 2–16) clusters show a dramatic odd-even alternative behavior of the cluster size n: with the even-numbered Ren clusters being obviously more stable than their neighboring odd-numbered Re n clusters (beside n = 11). Simultaneously, the calculated HOMO-LUMO gaps of Re n (n = 6–16) display an oscillatory feature at large-sized Ren clusters. From the calculatedmore » magnetic moments and growth behaviors of Rhenium clusters, the magnetic Re 6 unit can be seen as the building block for the novel magnetic cluster-assembled nanomaterial. Such calculated results are in good agreement with the available experimental measurements.« less

Computational investigation on the structures and electronic properties of the nanosized rhenium clusters

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

Zhao, Run -Ning; Chen, Rui; Yuan, Yan -Hong

Here, the stable equilibrium geometries, relative stabilities, and electronic and magnetic characteristics of Re n (n = 2–16) clusters were investigated by density functional theory method. The calculated fragmentation energies and second-order differences of energies exhibited interestingly that the stabilities of Re n (n = 2–16) clusters show a dramatic odd-even alternative behavior of the cluster size n: with the even-numbered Ren clusters being obviously more stable than their neighboring odd-numbered Re n clusters (beside n = 11). Simultaneously, the calculated HOMO-LUMO gaps of Re n (n = 6–16) display an oscillatory feature at large-sized Ren clusters. From the calculatedmore » magnetic moments and growth behaviors of Rhenium clusters, the magnetic Re 6 unit can be seen as the building block for the novel magnetic cluster-assembled nanomaterial. Such calculated results are in good agreement with the available experimental measurements.« less

Three-point functions in duality-invariant higher-derivative gravity

DOE PAGES

Naseer, Usman; Zwiebach, Barton

2016-03-21

Here, doubled α'-geometry is the simplest higher-derivative gravitational theory with exact global duality symmetry. We use the double metric formulation of this theory to compute on-shell three-point functions to all orders in α'. A simple pattern emerges when comparing with the analogous bosonic and heterotic three-point functions. As in these theories, the amplitudes factorize. The theory has no Gauss-Bonnet term, but contains a Riemann-cubed interaction to second order in α'.

Excitations Partition into Two Distinct Populations in Bulk Perovskites

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

Wang, Lili; Brawand, Nicholas P.; Vörös, Márton

2018-01-09

Organolead halide perovskites convert optical excitations to charge carriers with remarkable efficiency in optoelectronic devices. Previous research predominantly documents dynamics in perovskite thin films; however, extensive disorder in this platform may obscure the observed carrier dynamics. Here, carrier dynamics in perovskite single-domain single crystals is examined by performing transient absorption spectroscopy in a transmissive geometry. Two distinct sets of carrier populations that coexist at the same radiation fluence, but display different decay dynamics, are observed: one dominated by second-order recombination and the other by third-order recombination. Based on ab initio simulations, this observation is found to be most consistent withmore » the hypothesis that free carriers and localized carriers coexist due to polaron formation. The calculations suggest that polarons will form in both CH3NH3PbBr3 and CH3NH3PbI3 crystals, but that they are more pronounced in CH3NH3PbBr3. Single-crystal CH3NH3PbBr3 could represent the key to understanding the impact of polarons on the transport properties of perovskite optoelectronic devices.« less

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

Wang, Lili; Brawand, Nicholas P.; Vörös, Márton

Organolead halide perovskites convert optical excitations to charge carriers with remarkable efficiency in optoelectronic devices. Previous research predominantly documents dynamics in perovskite thin films; however, extensive disorder in this platform may obscure the observed carrier dynamics. Here, carrier dynamics in perovskite single-domain single crystals is examined by performing transient absorption spectroscopy in a transmissive geometry. Two distinct sets of carrier populations that coexist at the same radiation fluence, but display different decay dynamics, are observed: one dominated by second-order recombination and the other by third-order recombination. Based on ab initio simulations, this observation is found to be most consistent withmore » the hypothesis that free carriers and localized carriers coexist due to polaron formation. The calculations suggest that polarons will form in both CH3NH3PbBr3 and CH3NH3PbI3 crystals, but that they are more pronounced in CH3NH3PbBr3. Single-crystal CH3NH3PbBr3 could represent the key to understanding the impact of polarons on the transport properties of perovskite optoelectronic devices.« less

Development of a Robust and Efficient Parallel Solver for Unsteady Turbomachinery Flows

NASA Technical Reports Server (NTRS)

West, Jeff; Wright, Jeffrey; Thakur, Siddharth; Luke, Ed; Grinstead, Nathan

2012-01-01

The traditional design and analysis practice for advanced propulsion systems relies heavily on expensive full-scale prototype development and testing. Over the past decade, use of high-fidelity analysis and design tools such as CFD early in the product development cycle has been identified as one way to alleviate testing costs and to develop these devices better, faster and cheaper. In the design of advanced propulsion systems, CFD plays a major role in defining the required performance over the entire flight regime, as well as in testing the sensitivity of the design to the different modes of operation. Increased emphasis is being placed on developing and applying CFD models to simulate the flow field environments and performance of advanced propulsion systems. This necessitates the development of next generation computational tools which can be used effectively and reliably in a design environment. The turbomachinery simulation capability presented here is being developed in a computational tool called Loci-STREAM [1]. It integrates proven numerical methods for generalized grids and state-of-the-art physical models in a novel rule-based programming framework called Loci [2] which allows: (a) seamless integration of multidisciplinary physics in a unified manner, and (b) automatic handling of massively parallel computing. The objective is to be able to routinely simulate problems involving complex geometries requiring large unstructured grids and complex multidisciplinary physics. An immediate application of interest is simulation of unsteady flows in rocket turbopumps, particularly in cryogenic liquid rocket engines. The key components of the overall methodology presented in this paper are the following: (a) high fidelity unsteady simulation capability based on Detached Eddy Simulation (DES) in conjunction with second-order temporal discretization, (b) compliance with Geometric Conservation Law (GCL) in order to maintain conservative property on moving meshes for second-order time-stepping scheme, (c) a novel cloud-of-points interpolation method (based on a fast parallel kd-tree search algorithm) for interfaces between turbomachinery components in relative motion which is demonstrated to be highly scalable, and (d) demonstrated accuracy and parallel scalability on large grids (approx 250 million cells) in full turbomachinery geometries.

Are non-linearity effects of absorption important for MAX-DOAS observations?

NASA Astrophysics Data System (ADS)

Pukite, Janis; Wang, Yang; Wagner, Thomas

2017-04-01

For scattered light observations the absorption optical depth depends non-linearly on the trace gas concentrations if their absorption is strong. This is the case because the Beer-Lambert law is generally not applicable for scattered light measurements due to many (i.e. more than one) light paths contributing to the measurement. While in many cases a linear approximation can be made, for scenarios with strong absorption non-linear effects cannot always be neglected. This is especially the case for observation geometries with spatially extended and diffuse light paths, especially in satellite limb geometry but also for nadir measurements as well. Fortunately the effects of non-linear effects can be quantified by means of expanding the radiative transfer equation in a Taylor series with respect to the trace gas absorption coefficients. Herewith if necessary (1) the higher order absorption structures can be described as separate fit parameters in the DOAS fit and (2) the algorithm constraints of retrievals of VCDs and profiles can be improved by considering higher order sensitivity parameters. In this study we investigate the contribution of the higher order absorption structures for MAX-DOAS observation geometry for different atmospheric and ground properties (cloud and aerosol effects, trace gas amount, albedo) and geometry (different Sun and viewing angles).

Spherical integral transforms of second-order gravitational tensor components onto third-order gravitational tensor components

NASA Astrophysics Data System (ADS)

Šprlák, Michal; Novák, Pavel

2017-02-01

New spherical integral formulas between components of the second- and third-order gravitational tensors are formulated in this article. First, we review the nomenclature and basic properties of the second- and third-order gravitational tensors. Initial points of mathematical derivations, i.e., the second- and third-order differential operators defined in the spherical local North-oriented reference frame and the analytical solutions of the gradiometric boundary-value problem, are also summarized. Secondly, we apply the third-order differential operators to the analytical solutions of the gradiometric boundary-value problem which gives 30 new integral formulas transforming (1) vertical-vertical, (2) vertical-horizontal and (3) horizontal-horizontal second-order gravitational tensor components onto their third-order counterparts. Using spherical polar coordinates related sub-integral kernels can efficiently be decomposed into azimuthal and isotropic parts. Both spectral and closed forms of the isotropic kernels are provided and their limits are investigated. Thirdly, numerical experiments are performed to test the consistency of the new integral transforms and to investigate properties of the sub-integral kernels. The new mathematical apparatus is valid for any harmonic potential field and may be exploited, e.g., when gravitational/magnetic second- and third-order tensor components become available in the future. The new integral formulas also extend the well-known Meissl diagram and enrich the theoretical apparatus of geodesy.

Effect of material flexibility on the thermodynamics and kinetics of hydrophobically induced evaporation of water.

PubMed

Altabet, Y Elia; Haji-Akbari, Amir; Debenedetti, Pablo G

2017-03-28

The evaporation of water induced by confinement between hydrophobic surfaces has received much attention due to its suggested functional role in numerous biophysical phenomena and its importance as a general mechanism of hydrophobic self-assembly. Although much progress has been made in understanding the basic physics of hydrophobically induced evaporation, a comprehensive understanding of the substrate material features (e.g., geometry, chemistry, and mechanical properties) that promote or inhibit such transitions remains lacking. In particular, comparatively little research has explored the relationship between water's phase behavior in hydrophobic confinement and the mechanical properties of the confining material. Here, we report the results of extensive molecular simulations characterizing the rates, free energy barriers, and mechanism of water evaporation when confined between model hydrophobic materials with tunable flexibility. A single-order-of-magnitude reduction in the material's modulus results in up to a nine-orders-of-magnitude increase in the evaporation rate, with the corresponding characteristic time decreasing from tens of seconds to tens of nanoseconds. Such a modulus reduction results in a 24-orders-of-magnitude decrease in the reverse rate of condensation, with time scales increasing from nanoseconds to tens of millions of years. Free energy calculations provide the barriers to evaporation and confirm our previous theoretical predictions that making the material more flexible stabilizes the confined vapor with respect to liquid. The mechanism of evaporation involves surface bubbles growing/coalescing to form a subcritical gap-spanning tube, which then must grow to cross the barrier.

Constrained State Estimation for Individual Localization in Wireless Body Sensor Networks

PubMed Central

Feng, Xiaoxue; Snoussi, Hichem; Liang, Yan; Jiao, Lianmeng

2014-01-01

Wireless body sensor networks based on ultra-wideband radio have recently received much research attention due to its wide applications in health-care, security, sports and entertainment. Accurate localization is a fundamental problem to realize the development of effective location-aware applications above. In this paper the problem of constrained state estimation for individual localization in wireless body sensor networks is addressed. Priori knowledge about geometry among the on-body nodes as additional constraint is incorporated into the traditional filtering system. The analytical expression of state estimation with linear constraint to exploit the additional information is derived. Furthermore, for nonlinear constraint, first-order and second-order linearizations via Taylor series expansion are proposed to transform the nonlinear constraint to the linear case. Examples between the first-order and second-order nonlinear constrained filters based on interacting multiple model extended kalman filter (IMM-EKF) show that the second-order solution for higher order nonlinearity as present in this paper outperforms the first-order solution, and constrained IMM-EKF obtains superior estimation than IMM-EKF without constraint. Another brownian motion individual localization example also illustrates the effectiveness of constrained nonlinear iterative least square (NILS), which gets better filtering performance than NILS without constraint. PMID:25390408

A novel method for calculating and measuring the second-order buoyancy experienced by a magnet immersed in magnetic fluid

NASA Astrophysics Data System (ADS)

Yu, Jun; Hao, Du; Li, Decai

2018-01-01

The phenomenon whereby an object whose density is greater than magnetic fluid can be suspended stably in magnetic fluid under the magnetic field is one of the peculiar properties of magnetic fluids. Examples of applications based on the peculiar properties of magnetic fluid are sensors and actuators, dampers, positioning systems and so on. Therefore, the calculation and measurement of magnetic levitation force of magnetic fluid is of vital importance. This paper concerns the peculiar second-order buoyancy experienced by a magnet immersed in magnetic fluid. The expression for calculating the second-order buoyancy was derived, and a novel method for calculating and measuring the second-order buoyancy was proposed based on the expression. The second-order buoyancy was calculated by ANSYS and measured experimentally using the novel method. To verify the novel method, the second-order buoyancy was measured experimentally with a nonmagnetic rod stuck on the top surface of the magnet. The results of calculations and experiments show that the novel method for calculating the second-order buoyancy is correct with high accuracy. In addition, the main causes of error were studied in this paper, including magnetic shielding of magnetic fluid and the movement of magnetic fluid in a nonuniform magnetic field.

A numerical study of the axisymmetric Couette-Taylor problem using a fast high-resolution second-order central scheme

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

Kupferman, R.

The author presents a numerical study of the axisymmetric Couette-Taylor problem using a finite difference scheme. The scheme is based on a staggered version of a second-order central-differencing method combined with a discrete Hodge projection. The use of central-differencing operators obviates the need to trace the characteristic flow associated with the hyperbolic terms. The result is a simple and efficient scheme which is readily adaptable to other geometries and to more complicated flows. The scheme exhibits competitive performance in terms of accuracy, resolution, and robustness. The numerical results agree accurately with linear stability theory and with previous numerical studies.

Athermal operation of silicon waveguides: spectral, second order and footprint dependencies.

PubMed

Raghunathan, Vivek; Ye, Winnie N; Hu, Juejun; Izuhara, Tomoyuki; Michel, Jurgen; Kimerling, Lionel

2010-08-16

We report the design criteria and performance of Si ring resonators for passive athermal applications in wavelength division multiplexing (WDM). The waveguide design rules address i) positive-negative thermo-optic (TO) composite structures, ii) resonant wavelength dependent geometry to achieve constant confinement factor (Gamma), and iii) observation of small residual second order effects. We develop exact design requirements for a temperature dependent resonant wavelength shift (TDWS) of 0 pm/K and present prototype TDWS performance of 0.5 pm/K. We evaluate the materials selection tradeoffs between high-index contrast (HIC) and low-index contrast (LIC) systems and show, remarkably, that FSR and footprint become comparable under the constraint of athermal design.

Computing arbitrary defect structures on arbitrary lattices on arbitrary geometries from arbitrary energies

NASA Astrophysics Data System (ADS)

Allen, Brian; Travesset, Alex

2004-03-01

Dislocations and disclinations play a fundamental role in the properties of two dimensional crystals. In this talk, it will be shown that a general computational framework can be developed by combining previous work of Seung and Nelson* and modern advances in objected oriented design. This allows separating the problem into independent classes such as: geometry (sphere, plane, torus..), lattice (triangular, square, etc..), type of defect (dislocation, disclinations, etc..), boundary conditions, type of order (crystalline, hexatic) or energy functional. As applications, the ground state of crystals in several geometries will be discussed. Experimental examples with colloidal particles will be shown. *S. Seung and D. Nelson, Phys. Rev. A 38, 1005 (1988)

Free-energy analysis of spin models on hyperbolic lattice geometries.

PubMed

Serina, Marcel; Genzor, Jozef; Lee, Yoju; Gendiar, Andrej

2016-04-01

We investigate relations between spatial properties of the free energy and the radius of Gaussian curvature of the underlying curved lattice geometries. For this purpose we derive recurrence relations for the analysis of the free energy normalized per lattice site of various multistate spin models in the thermal equilibrium on distinct non-Euclidean surface lattices of the infinite sizes. Whereas the free energy is calculated numerically by means of the corner transfer matrix renormalization group algorithm, the radius of curvature has an analytic expression. Two tasks are considered in this work. First, we search for such a lattice geometry, which minimizes the free energy per site. We conjecture that the only Euclidean flat geometry results in the minimal free energy per site regardless of the spin model. Second, the relations among the free energy, the radius of curvature, and the phase transition temperatures are analyzed. We found out that both the free energy and the phase transition temperature inherit the structure of the lattice geometry and asymptotically approach the profile of the Gaussian radius of curvature. This achievement opens new perspectives in the AdS-CFT correspondence theories.

SU-C-BRC-07: Parametrized GPU Accelerated Electron Monte Carlo Second Check

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

Haywood, J

Purpose: I am presenting a parameterized 3D GPU accelerated electron Monte Carlo second check program. Method: I wrote the 3D grid dose calculation algorithm in CUDA and utilized an NVIDIA GeForce GTX 780 Ti to run all of the calculations. The electron path beyond the distal end of the cone is governed by four parameters: the amplitude of scattering (AMP), the mean and width of a Gaussian energy distribution (E and α), and the percentage of photons. In my code, I adjusted all parameters until the calculated PDD and profile fit the measured 10×10 open beam data within 1%/1mm. Imore » then wrote a user interface for reading the DICOM treatment plan and images in Python. In order to verify the algorithm, I calculated 3D dose distributions on a variety of phantoms and geometries, and compared them with the Eclipse eMC calculations. I also calculated several patient specific dose distributions, including a nose and an ear. Finally, I compared my algorithm’s computation times to Eclipse’s. Results: The calculated MU for all of the investigated geometries agree with the TPS within the TG-114 action level of 5%. The MU for the nose was < 0.5 % different while the MU for the ear at 105 SSD was ∼2 %. Calculation times for a 12MeV 10×10 open beam ranged from 1 second for a 2.5 mm grid resolution with ∼15 million particles to 33 seconds on a 1 mm grid with ∼460 million particles. Eclipse calculation runtimes distributed over 10 FAS workers were 9 seconds to 15 minutes respectively. Conclusion: The GPU accelerated second check allows quick MU verification while accounting for patient specific geometry and heterogeneity.« less

The Role of Electrical Anisotropy in Modeling and Interpreting Controlled-Source Electromagnetic Responses for Hydraulic Fracture Monitoring

NASA Astrophysics Data System (ADS)

Trevino, S., III; Hickey, M. S.; Everett, M. E.

2017-12-01

Controlled-Source Electromagnetics (CSEM) can be used to monitor the movement and extent of injection fluid during a hydraulic fracture. The response of the fluid to energization by a CSEM source is dependent upon the electrical conductivity difference between the fluid and background geological formation. An important property that must be taken into account when modeling and interpreting CSEM responses is that electrical conductivity may be anisotropic. We study the effect of electrical anisotropy in both the background formation and the fluid-injection zone. First, various properties of the background formation can affect anisotropy including variations in grain size, composition and bedding-plane orientation. In certain formations, such as shale, the horizontal component of the conductivity can be more than an order of magnitude larger than the vertical component. We study this effect by computing differences in surface CSEM responses using the analytic 1-D anisotropic primary solution of a horizontal electric dipole positioned at the surface. Second, during hydraulic fracturing, the injected fluid can create new fractures and infill existing natural fractures. To include the explicit fracture geometry in modeling, a large increase in the number of nodes and computational time is required which may not be feasible. An alternative is to instead model the large-scale fracture geometry as a uniform slab with an appropriate bulk conductivity. Micro-scale fracture geometry may cause preferential fluid propagation in a single direction or plane which can be represented by electrical anisotropy of the slab. To study such effects of bulk anisotropy on CSEM responses we present results from multiple scenarios of surface to surface hydraulic fracture monitoring using 3-D finite element modeling. The model uses Coulomb-gauged potentials to solve Maxwell's equations in the frequency domain and we have updated the code to allow a triaxial electrical conductivity tensor to be specified. By allowing for formation and target electrical anisotropy these modeling results contribute to a better understanding and faster interpretation of field data.

Emergent Geometry from Entropy and Causality

NASA Astrophysics Data System (ADS)

Engelhardt, Netta

In this thesis, we investigate the connections between the geometry of spacetime and aspects of quantum field theory such as entanglement entropy and causality. This work is motivated by the idea that spacetime geometry is an emergent phenomenon in quantum gravity, and that the physics responsible for this emergence is fundamental to quantum field theory. Part I of this thesis is focused on the interplay between spacetime and entropy, with a special emphasis on entropy due to entanglement. In general spacetimes, there exist locally-defined surfaces sensitive to the geometry that may act as local black hole boundaries or cosmological horizons; these surfaces, known as holographic screens, are argued to have a connection with the second law of thermodynamics. Holographic screens obey an area law, suggestive of an association with entropy; they are also distinguished surfaces from the perspective of the covariant entropy bound, a bound on the total entropy of a slice of the spacetime. This construction is shown to be quite general, and is formulated in both classical and perturbatively quantum theories of gravity. The remainder of Part I uses the Anti-de Sitter/ Conformal Field Theory (AdS/CFT) correspondence to both expand and constrain the connection between entanglement entropy and geometry. The AdS/CFT correspondence posits an equivalence between string theory in the "bulk" with AdS boundary conditions and certain quantum field theories. In the limit where the string theory is simply classical General Relativity, the Ryu-Takayanagi and more generally, the Hubeny-Rangamani-Takayanagi (HRT) formulae provide a way of relating the geometry of surfaces to entanglement entropy. A first-order bulk quantum correction to HRT was derived by Faulkner, Lewkowycz and Maldacena. This formula is generalized to include perturbative quantum corrections in the bulk at any (finite) order. Hurdles to spacetime emergence from entanglement entropy as described by HRT and its quantum generalizations are discussed, both at the classical and perturbatively quantum limits. In particular, several No Go Theorems are proven, indicative of a conclusion that supplementary approaches or information may be necessary to recover the full spacetime geometry. Part II of this thesis involves the relation between geometry and causality, the property that information cannot travel faster than light. Requiring this of any quantum field theory results in constraints on string theory setups that are dual to quantum field theories via the AdS/CFT correspondence. At the level of perturbative quantum gravity, it is shown that causality in the field theory constraints the causal structure in the bulk. At the level of nonperturbative quantum string theory, we find that constraints on causal signals restrict the possible ways in which curvature singularities can be resolved in string theory. Finally, a new program of research is proposed for the construction of bulk geometry from the divergences of correlation functions in the dual field theory. This divergence structure is linked to the causal structure of the bulk and of the field theory.

Second Harmonic Generation Optical Rotation Solely Attributable to Chirality in Plasmonic Metasurfaces.

PubMed

Collins, Joel T; Hooper, David C; Mark, Andrew G; Kuppe, Christian; Valev, Ventsislav Kolev

2018-05-31

Chiral plasmonic nanostructures, those lacking mirror symmetry, can be designed to manipulate the polarization of incident light resulting in chiroptical (chiral optical) effects such as circular dichroism (CD) and optical rotation (OR). Due to high symmetry sensitivity, corresponding effects in second harmonic generation (SHG-CD and SHG-OR) are typically much stronger in comparison. These nonlinear effects have long been used for chiral molecular analysis and characterization, however both linear and nonlinear optical rotation can occur even in achiral structures, if the structure is birefringent due to anisotropy. Crucially, chiroptical effects resulting from anisotropy typically exhibit a strong dependence on structural orientation. Here we report large second-harmonic generation optical rotation of ±45°, due to intrinsic chirality in a highly anisotropic helical metamaterial. The SHG intensity is found to strongly relate to the structural anisotropy, however the angle of SHG-OR is invariant under sample rotation. We show that by tuning the geometry of anisotropic nanostructures, the interaction between anisotropy, chirality, and experiment geometry can allow even greater control over the chiroptical properties of plasmonic metamaterials.

Effect of pH and chloroauric acid concentration on the geometry of gold nanoparticles obtained by photochemical synthesis

NASA Astrophysics Data System (ADS)

Conde Rodríguez, G. R.; Gauthier, G. H.; Ladeira, L. O.; Sanabria Cala, J. A.; Laverde Cataño, D.

2017-12-01

Due to their excellent surface properties, gold nanoparticles have been used in a wide range of applications from optics and catalysis to biology and cancer treatment by thermal therapy. Gold nanoparticles can absorb a large amount of radiation according to their geometry, such as nanospheres and nanorods. The importance of gold nanoparticles geometry is based on the electromagnetic spectrum wavelength where exists a greater absorption of radiation, which belongs to the visible region for nanospheres and ranges between visible and near infrared regions for nanorods, conferring greater biomedical applicability to the latter. When using photochemical synthesis method, which consists of reducing gold atoms to their metallic state with UV radiation, the geometry of gold nanoparticles depends on different variables such as: 1) pH, 2) concentration of chloroauric acid, 3) the surfactant, 4) concentration of silver nitrate, 5) temperature and 6) irradiation time. Therefore, in this study the geometry of the gold nanoparticles obtained by photochemical synthesis was determined as a function of solution pH and chloroauric acid concentration, using Spectrophotometry in the Ultraviolet Visible region (UV-vis) as characterization technique. From the analysis of the UV-vis spectra, it was determined that at an acidic pH the particles have two absorption bands corresponding to nanorods geometry, while at a basic pH only nanospheres are found and at a neutral pH the lower relative intensity of the second band indicates the simultaneous existence of the two geometries. The increase in the concentration of chloroauric acid produces a decrease in the amount of synthesized nanorods, seen as a decrease of the relative intensity of the second absorption band. Therefore, obtaining gold nanoparticles with nanorods geometry favours fields such as biomedicine, because they are capable of absorbing infrared radiation and can be used as photosensitive agents in localized thermal therapy against cancer.

3D printed magnetic polymer composite transformers

NASA Astrophysics Data System (ADS)

Bollig, Lindsey M.; Hilpisch, Peter J.; Mowry, Greg S.; Nelson-Cheeseman, Brittany B.

2017-11-01

The possibility of 3D printing a transformer core using fused deposition modeling methods is explored. With the use of additive manufacturing, ideal transformer core geometries can be achieved in order to produce a more efficient transformer. In this work, different 3D printed settings and toroidal geometries are tested using a custom integrated magnetic circuit capable of measuring the hysteresis loop of a transformer. These different properties are then characterized, and it was determined the most effective 3D printed transformer core requires a high fill factor along with a high concentration of magnetic particulate.

Indentation versus Rolling: Dependence of Adhesion on Contact Geometry for Biomimetic Structures.

PubMed

Moyle, Nichole; He, Zhenping; Wu, Haibin; Hui, Chung-Yuen; Jagota, Anand

2018-04-03

Numerous biomimetic structures made from elastomeric materials have been developed to produce enhancement in properties such as adhesion, static friction, and sliding friction. As a property, one expects adhesion to be represented by an energy per unit area that is usually sensitive to the combination of shear and normal stresses at the crack front but is otherwise dependent only on the two elastic materials that meet at the interface. More specifically, one would expect that adhesion measured by indentation (a popular and convenient technique) could be used to predict adhesion hysteresis in the more practically important rolling geometry. Previously, a structure with a film-terminated fibrillar geometry exhibited dramatic enhancement of adhesion by a crack-trapping mechanism during indentation with a rigid sphere. Roughly isotropic structures such as the fibrillar geometry show a strong correlation between adhesion enhancement in indentation versus adhesion hysteresis in rolling. However, anisotropic structures, such as a film-terminated ridge-channel geometry, surprisingly show a dramatic divergence between adhesion measured by indentation versus rolling. We study this experimentally and theoretically, first comparing the adhesion of the anisotropic ridge-channel structure to the roughly isotropic fibrillar structure during indentation with a rigid sphere, where only the isotropic structure shows adhesion enhancement. Second, we examine in more detail the anomalous anisotropic film-terminated ridge-channel structure during indentation with a rigid sphere versus rolling to show why these structures show a dramatic adhesion enhancement for the rolling case and no adhesion enhancement for indentation.

An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory

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

Hannon, Kevin P.; Li, Chenyang; Evangelista, Francesco A., E-mail: francesco.evangelista@emory.edu

2016-05-28

We report an efficient implementation of a second-order multireference perturbation theory based on the driven similarity renormalization group (DSRG-MRPT2) [C. Li and F. A. Evangelista, J. Chem. Theory Comput. 11, 2097 (2015)]. Our implementation employs factorized two-electron integrals to avoid storage of large four-index intermediates. It also exploits the block structure of the reference density matrices to reduce the computational cost to that of second-order Møller–Plesset perturbation theory. Our new DSRG-MRPT2 implementation is benchmarked on ten naphthyne isomers using basis sets up to quintuple-ζ quality. We find that the singlet-triplet splittings (Δ{sub ST}) of the naphthyne isomers strongly depend onmore » the equilibrium structures. For a consistent set of geometries, the Δ{sub ST} values predicted by the DSRG-MRPT2 are in good agreements with those computed by the reduced multireference coupled cluster theory with singles, doubles, and perturbative triples.« less

Caracterisation mecanique dynamique de materiaux poro-visco-elastiques

NASA Astrophysics Data System (ADS)

Renault, Amelie

Poro-viscoelastic materials are well modelled with Biot-Allard equations. This model needs a number of geometrical parameters in order to describe the macroscopic geometry of the material and elastic parameters in order to describe the elastic properties of the material skeleton. Several characterisation methods of viscoelastic parameters of porous materials are studied in this thesis. Firstly, quasistatic and resonant characterization methods are described and analyzed. Secondly, a new inverse dynamic characterization of the same modulus is developed. The latter involves a two layers metal-porous beam, which is excited at the center. The input mobility is measured. The set-up is simplified compared to previous methods. The parameters are obtained via an inversion procedure based on the minimisation of the cost function comparing the measured and calculated frequency response functions (FRF). The calculation is done with a general laminate model. A parametric study identifies the optimal beam dimensions for maximum sensitivity of the inversion model. The advantage of using a code which is not taking into account fluid-structure interactions is the low computation time. For most materials, the effect of this interaction on the elastic properties is negligible. Several materials are tested to demonstrate the performance of the method compared to the classical quasi-static approaches, and set its limitations and range of validity. Finally, conclusions about their utilisation are given. Keywords. Elastic parameters, porous materials, anisotropy, vibration.

Topological phases in two-dimensional arrays of parafermionic zero modes

NASA Astrophysics Data System (ADS)

Burrello, M.; van Heck, B.; Cobanera, E.

2013-05-01

It has recently been realized that zero modes with projective non-Abelian statistics, generalizing the notion of Majorana bound states, may exist at the interface between a superconductor and a ferromagnet along the edge of a fractional topological insulator (FTI). Here, we study two-dimensional architectures of these non-Abelian zero modes, whose interactions are generated by the charging and Josephson energies of the superconductors. We derive low-energy Hamiltonians for two different arrays of FTIs on the plane, revealing an interesting interplay between the real-space geometry of the system and its topological properties. On the one hand, in a geometry where the length of the FTI edges is independent on the system size, the array has a topologically ordered phase, giving rise to a qudit toric code Hamiltonian in perturbation theory. On the other hand, in a geometry where the length of the edges scales with system size, we find an exact duality to an Abelian lattice gauge theory and no topological order.

Molecular structure, second- and third-order nonlinear optical properties and DFT studies of a novel non-centrosymmetric chalcone derivative: (2E)-3-(4-fluorophenyl)-1-(4-{[(1E)-(4-fluorophenyl)methylene]amino}phenyl)prop-2-en-1-one

NASA Astrophysics Data System (ADS)

Maidur, Shivaraj R.; Patil, Parutagouda Shankaragouda; Ekbote, Anusha; Chia, Tze Shyang; Quah, Ching Kheng

2017-09-01

In the present work, the title chalcone, (2E)-3-(4-fluorophenyl)-1-(4-{[(1E)-(4-fluorophenyl) methylene]amino}phenyl)prop-2-en-1-one (abbreviated as FAMFC), was synthesized and structurally characterized by single-crystal X-ray diffraction. The compound is crystallized in the monoclinic system with non-centrosymmetric space group P21 and hence it satisfies the essential condition for materials to exhibit second-order nonlinear optical properties. The molecular structure was further confirmed by using FT-IR and 1H NMR spectroscopic techniques. The title crystal is transparent in the Vis-NIR region and has a direct band gap. The third-order nonlinear optical properties were investigated in solution (0.01 M) by Z-scan technique using a continuous wave (CW) DPSS laser at the wavelength of 532 nm. The title chalcone exhibited significant two-photon absorption (β = 35.8 × 10- 5 cm W- 1), negative nonlinear refraction (n2 = - 0.18 × 10- 8 cm2 W- 1) and optical limiting (OL threshold = 2.73 kJ cm- 2) under the CW regime. In support of the experimental results, a comprehensive theoretical study was carried out on the molecule of FAMFC using density functional theory (DFT). The optimized geometries and frontier molecular orbitals were calculated by employing B3LYP/6-31 + G level of theory. The optimized molecular structure was confirmed computationally by IR vibrational and 1H NMR spectral analysis. The experimental UV-Vis-NIR spectrum was interpreted using computational chemistry under time-dependent DFT. The static and dynamic NLO properties such as dipole moments (μ), polarizability (α), and first hyperpolarizabilities (β) were computed by using finite field method. The obtained dynamic first hyperpolarizability β(- 2ω;ω,ω) at input frequency ω = 0.04282 a.u. is predicted to be 161 times higher than urea standard. The electronic excitation energies and HOMO-LUMO band gap for FAMFC were also evaluated by DFT. The experimental and theoretical results are in good agreement, and the NLO study suggests that FAMFC molecule can be a potential candidate in the nonlinear optical applications.

Molecular structure, second- and third-order nonlinear optical properties and DFT studies of a novel non-centrosymmetric chalcone derivative: (2E)-3-(4-fluorophenyl)-1-(4-{[(1E)-(4-fluorophenyl)methylene]amino}phenyl)prop-2-en-1-one.

PubMed

Maidur, Shivaraj R; Patil, Parutagouda Shankaragouda; Ekbote, Anusha; Chia, Tze Shyang; Quah, Ching Kheng

2017-09-05

In the present work, the title chalcone, (2E)-3-(4-fluorophenyl)-1-(4-{[(1E)-(4-fluorophenyl) methylene]amino}phenyl)prop-2-en-1-one (abbreviated as FAMFC), was synthesized and structurally characterized by single-crystal X-ray diffraction. The compound is crystallized in the monoclinic system with non-centrosymmetric space group P2 1 and hence it satisfies the essential condition for materials to exhibit second-order nonlinear optical properties. The molecular structure was further confirmed by using FT-IR and 1 H NMR spectroscopic techniques. The title crystal is transparent in the Vis-NIR region and has a direct band gap. The third-order nonlinear optical properties were investigated in solution (0.01M) by Z-scan technique using a continuous wave (CW) DPSS laser at the wavelength of 532nm. The title chalcone exhibited significant two-photon absorption (β=35.8×10 -5 cmW -1 ), negative nonlinear refraction (n 2 =-0.18×10 -8 cm 2 W -1 ) and optical limiting (OL threshold=2.73kJcm -2 ) under the CW regime. In support of the experimental results, a comprehensive theoretical study was carried out on the molecule of FAMFC using density functional theory (DFT). The optimized geometries and frontier molecular orbitals were calculated by employing B3LYP/6-31+G level of theory. The optimized molecular structure was confirmed computationally by IR vibrational and 1 H NMR spectral analysis. The experimental UV-Vis-NIR spectrum was interpreted using computational chemistry under time-dependent DFT. The static and dynamic NLO properties such as dipole moments (μ), polarizability (α), and first hyperpolarizabilities (β) were computed by using finite field method. The obtained dynamic first hyperpolarizability β(-2ω;ω,ω) at input frequency ω=0.04282a.u. is predicted to be 161 times higher than urea standard. The electronic excitation energies and HOMO-LUMO band gap for FAMFC were also evaluated by DFT. The experimental and theoretical results are in good agreement, and the NLO study suggests that FAMFC molecule can be a potential candidate in the nonlinear optical applications. Copyright © 2017 Elsevier B.V. All rights reserved.

Contrast gain control in first- and second-order motion perception.

PubMed

Lu, Z L; Sperling, G

1996-12-01

A novel pedestal-plus-test paradigm is used to determine the nonlinear gain-control properties of the first-order (luminance) and the second-order (texture-contrast) motion systems, that is, how these systems' responses to motion stimuli are reduced by pedestals and other masking stimuli. Motion-direction thresholds were measured for test stimuli consisting of drifting luminance and texture-contrast-modulation stimuli superimposed on pedestals of various amplitudes. (A pedestal is a static sine-wave grating of the same type and same spatial frequency as the moving test grating.) It was found that first-order motion-direction thresholds are unaffected by small pedestals, but at pedestal contrasts above 1-2% (5-10 x pedestal threshold), motion thresholds increase proportionally to pedestal amplitude (a Weber law). For first-order stimuli, pedestal masking is specific to the spatial frequency of the test. On the other hand, motion-direction thresholds for texture-contrast stimuli are independent of pedestal amplitude (no gain control whatever) throughout the accessible pedestal amplitude range (from 0 to 40%). However, when baseline carrier contrast increases (with constant pedestal modulation amplitude), motion thresholds increase, showing that gain control in second-order motion is determined not by the modulator (as in first-order motion) but by the carrier. Note that baseline contrast of the carrier is inherently independent of spatial frequency of the modulator. The drastically different gain-control properties of the two motion systems and prior observations of motion masking and motion saturation are all encompassed in a functional theory. The stimulus inputs to both first- and second-order motion process are normalized by feedforward, shunting gain control. The different properties arise because the modulator is used to control the first-order gain and the carrier is used to control the second-order gain.

Quantitative Investigations in Hungarian Phonotactics and Syllable Structure

ERIC Educational Resources Information Center

Grimes, Stephen M.

2010-01-01

This dissertation investigates statistical properties of segment collocation and syllable geometry of the Hungarian language. A corpus and dictionary based approach to studying language phonologies is outlined. In order to conduct research on Hungarian, a phonological lexicon was created by compiling existing dictionaries and corpora and using a…

First principles study of structural, electronic and magnetic properties of SnGe n (0, ±1) ( n = 1–17) clusters

NASA Astrophysics Data System (ADS)

Djaadi, Soumaia; Eddine Aiadi, Kamal; Mahtout, Sofiane

2018-04-01

The structures, relative stability and magnetic properties of pure Ge n +1, neutral cationic and anionic SnGe n (n = 1–17) clusters have been investigated by using the first principles density functional theory implemented in SIESTA packages. We find that with the increasing of cluster size, the Ge n +1 and SnGe n (0, ±1) clusters tend to adopt compact structures. It has been also found that the Sn atom occupied a peripheral position for SnGe n clusters when n < 12 and occupied a core position for n > 12. The structural and electronic properties such as optimized geometries, fragmentation energy, binding energy per atom, HOMO–LUMO gaps and second-order differences in energy of the pure Ge n +1 and SnGe n clusters in their ground state are calculated and analyzed. All isomers of neutral SnGe n clusters are generally nonmagnetic except for n = 1 and 4, where the total spin magnetic moments is 2μ b. The total (DOS) and partial density of states of these clusters have been calculated to understand the origin of peculiar magnetic properties. The cluster size dependence of vertical ionization potentials, vertical electronic affinities, chemical hardness, adiabatic electron affinities and adiabatic ionization potentials have been calculated and discussed.

Modeling the global positioning system signal propagation through the ionosphere

NASA Technical Reports Server (NTRS)

Bassiri, S.; Hajj, G. A.

1992-01-01

Based on realistic modeling of the electron density of the ionosphere and using a dipole moment approximation for the Earth's magnetic field, one is able to estimate the effect of the ionosphere on the Global Positioning System (GPS) signal for a ground user. The lowest order effect, which is on the order of 0.1-100 m of group delay, is subtracted out by forming a linear combination of the dual frequencies of the GPS signal. One is left with second- and third-order effects that are estimated typically to be approximately 0-2 cm and approximately 0-2 mm at zenith, respectively, depending on the geographical location, the time of day, the time of year, the solar cycle, and the relative geometry of the magnetic field and the line of sight. Given the total electron content along a line of sight, the authors derive an approximation to the second-order term which is accurate to approximately 90 percent within the magnetic dipole moment model; this approximation can be used to reduce the second-order term to the millimeter level, thus potentially improving precise positioning in space and on the ground. The induced group delay, or phase advance, due to second- and third-order effects is examined for two ground receivers located at equatorial and mid-latitude regions tracking several GPS satellites.

Spectral photosensitivity of an organic semiconductor in a submicron metal grating

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

Blinov, L. M., E-mail: lev39blinov@gmail.com; Lazarev, V. V.; Yudin, S. G.

The photoelectric effect in films of the copper phthalocyanine organic semiconductor (α-CuPc) has been experimentally studied for two fundamentally different geometries. A sample in the first, normal geometry is fabricated in the form of a sandwich with an α-CuPc film between a transparent SnO{sub 2} electrode on a substrate and an upper reflecting Al electrode. In the second case of the planar geometry, the semiconductor is deposited on the substrate with a system of submicron chromium interdigital electrodes. It has been found that the effective photoconductivity in the planar geometry is more than two orders of magnitude higher than thatmore » in the normal geometry. In addition to the classical model (without excitons), a simple exciton model has been proposed within which a relation has been obtained between the probability of the formation of electron–hole pairs and the characteristic recombination and dissociation times of excitons. An increase in the photoconductivity in the planar geometry has been explained within the exciton model by an increase in the rate of dissociation of excitons into electron–hole pairs owing to acceptor oxygen molecules, which diffuse more efficiently into the film in the case of the planar geometry where the upper electrode is absent.« less

Properties of Cordonnier, Perrin and Van der Laan Numbers

ERIC Educational Resources Information Center

Shannon, A. G.; Anderson, P. G.; Horadam, A. F.

2006-01-01

This paper aims to explore some properties of certain third-order linear sequences which have some properties analogous to the better known second-order sequences of Fibonacci and Lucas. Historical background issues are outlined. These, together with the number and combinatorial theoretical results, provide plenty of pedagogical opportunities for…

Assessing Equating Results on Different Equating Criteria

ERIC Educational Resources Information Center

Tong, Ye; Kolen, Michael

2005-01-01

The performance of three equating methods--the presmoothed equipercentile method, the item response theory (IRT) true score method, and the IRT observed score method--were examined based on three equating criteria: the same distributions property, the first-order equity property, and the second-order equity property. The magnitude of the…

Free-form geometric modeling by integrating parametric and implicit PDEs.

PubMed

Du, Haixia; Qin, Hong

2007-01-01

Parametric PDE techniques, which use partial differential equations (PDEs) defined over a 2D or 3D parametric domain to model graphical objects and processes, can unify geometric attributes and functional constraints of the models. PDEs can also model implicit shapes defined by level sets of scalar intensity fields. In this paper, we present an approach that integrates parametric and implicit trivariate PDEs to define geometric solid models containing both geometric information and intensity distribution subject to flexible boundary conditions. The integrated formulation of second-order or fourth-order elliptic PDEs permits designers to manipulate PDE objects of complex geometry and/or arbitrary topology through direct sculpting and free-form modeling. We developed a PDE-based geometric modeling system for shape design and manipulation of PDE objects. The integration of implicit PDEs with parametric geometry offers more general and arbitrary shape blending and free-form modeling for objects with intensity attributes than pure geometric models.

More on the elongational viscosity of an oriented fiber assembly

NASA Technical Reports Server (NTRS)

Pipes, R. Byron, Jr.; Beaussart, A. J.; Okine, R. K.

1990-01-01

The effective elongational viscosity for an oriented fiber assembly of discontinuous fibers suspended in a viscous matrix fluid is developed for a fiber array with variable overlap length of both symmetric and asymmetric geometries. Further, the relation is developed for a power-law matrix fluid with finite yield stress. The developed relations for a Newtonian fluid reveal that the influence of overlap length upon elongational viscosity may be expressed as a polynomial of second order. The results for symmetric and asymmetric geometries are shown to be equivalent. Finally, for the power-law fluid the influence of fiber aspect ratio on elongational viscosity was shown to be of order m + 1, where m is greater than 0 and less than 1, as compared to 2 for the Newtonian fluid, while the effective yield stress was found to be proportional to the fiber aspect ratio and volume fraction.

An immersed boundary method for direct and large eddy simulation of stratified flows in complex geometry

NASA Astrophysics Data System (ADS)

Rapaka, Narsimha R.; Sarkar, Sutanu

2016-10-01

A sharp-interface Immersed Boundary Method (IBM) is developed to simulate density-stratified turbulent flows in complex geometry using a Cartesian grid. The basic numerical scheme corresponds to a central second-order finite difference method, third-order Runge-Kutta integration in time for the advective terms and an alternating direction implicit (ADI) scheme for the viscous and diffusive terms. The solver developed here allows for both direct numerical simulation (DNS) and large eddy simulation (LES) approaches. Methods to enhance the mass conservation and numerical stability of the solver to simulate high Reynolds number flows are discussed. Convergence with second-order accuracy is demonstrated in flow past a cylinder. The solver is validated against past laboratory and numerical results in flow past a sphere, and in channel flow with and without stratification. Since topographically generated internal waves are believed to result in a substantial fraction of turbulent mixing in the ocean, we are motivated to examine oscillating tidal flow over a triangular obstacle to assess the ability of this computational model to represent nonlinear internal waves and turbulence. Results in laboratory-scale (order of few meters) simulations show that the wave energy flux, mean flow properties and turbulent kinetic energy agree well with our previous results obtained using a body-fitted grid (BFG). The deviation of IBM results from BFG results is found to increase with increasing nonlinearity in the wave field that is associated with either increasing steepness of the topography relative to the internal wave propagation angle or with the amplitude of the oscillatory forcing. LES is performed on a large scale ridge, of the order of few kilometers in length, that has the same geometrical shape and same non-dimensional values for the governing flow and environmental parameters as the laboratory-scale topography, but significantly larger Reynolds number. A non-linear drag law is utilized in the large-scale application to parameterize turbulent losses due to bottom friction at high Reynolds number. The large scale problem exhibits qualitatively similar behavior to the laboratory scale problem with some differences: slightly larger intensification of the boundary flow and somewhat higher non-dimensional values for the energy fluxed away by the internal wave field. The phasing of wave breaking and turbulence exhibits little difference between small-scale and large-scale obstacles as long as the important non-dimensional parameters are kept the same. We conclude that IBM is a viable approach to the simulation of internal waves and turbulence in high Reynolds number stratified flows over topography.

Gravitational mass attraction measurement for drag-free references

NASA Astrophysics Data System (ADS)

Swank, Aaron J.

Exciting new experiments in gravitational physics are among the proposed future space science missions around the world. Such future space science experiments include gravitational wave observatories, which require extraordinarily precise instruments for gravitational wave detection. In fact, future space-based gravitational wave observatories require the use of a drag free reference sensor, which is several orders of magnitude more precise than any drag free satellite launched to date. With the analysis methods and measurement techniques described in this work, there is one less challenge associated with achieving the high-precision drag-free satellite performance levels required by gravitational wave observatories. One disturbance critical to the drag-free performance is an acceleration from the mass attraction between the spacecraft and drag-free reference mass. A direct measurement of the gravitational mass attraction force is not easily performed. Historically for drag-free satellite design, the gravitational attraction properties were estimated by using idealized equations between a point mass and objects of regular geometric shape with homogeneous density. Stringent requirements are then placed on the density distribution and fabrication tolerances for the drag-free reference mass and satellite components in order to ensure that the allocated gravitational mass attraction disturbance budget is not exceeded due to the associated uncertainty in geometry and mass properties. Yet, the uncertainty associated with mass properties and geometry generate an unacceptable uncertainty in the mass attraction calculation, which make it difficult to meet the demanding drag-free performance requirements of future gravitational wave observatories. The density homogeneity and geometrical tolerances required to meet the overall drag-free performance can easily force the use of special materials or manufacturing processes, which are impractical or not feasible. The focus of this research is therefore to develop the necessary equations for the gravitational mass attraction force and gradients between two general distributed bodies. Assuming the drag-free reference mass to be a single point mass object is no longer necessary for the gravitational attraction calculations. Furthermore, the developed equations are coupled with physical measurements in order to eliminate the mass attraction uncertainty associated with mass properties. The mass attraction formula through a second order expansion consists of the measurable quantifies of mass, mass center, and moment of inertia about the mass center. Thus, the gravitational self-attraction force on the drag free reference due to the satellite can be indirectly measured. By incorporating physical measurements into the mass attraction calculation, the uncertainty in the density distribution as well as geometrical variations due to the manufacturing process are included in the analysis. For indirect gravitational mass attraction measurements, the corresponding properties of mass, mass center, and moment of inertia must be precisely determined for the proof mass and satellite components. This work focuses on the precision measurement of the moment of inertia for the drag-free test mass. Presented here is the design of a new moment of inertia measurement apparatus utilizing a five-wire torsion pendulum design. The torsion pendulum is utilized to measure the moment of inertia tensor for a prospective drag-free test mass geometry. The measurement results presented indicate the prototype five-wire torsion has matched current state of the art precision. With only minimal work to reduce laboratory environmental disturbances, the apparatus has the prospect of exceeding state of the art precision by almost an order of magnitude. In addition, the apparatus is shown to be capable of measuring the mass center offset from the geometric center to a level better than typical measurement devices. Although the pendulum was not originally designed for mass center measurements, preliminary results indicate an apparatus with a similar design may have the potential of achieving state of the art precision.

Black holes in quasi-topological gravity and conformal couplings

NASA Astrophysics Data System (ADS)

Chernicoff, Mariano; Fierro, Octavio; Giribet, Gaston; Oliva, Julio

2017-02-01

Lovelock theory of gravity provides a tractable model to investigate the effects of higher-curvature terms in the context of AdS/CFT. Yielding second order, ghost-free field equations, this theory represents a minimal setup in which higher-order gravitational couplings in asymptotically Anti-de Sitter (AdS) spaces, including black holes, can be solved analytically. This however has an obvious limitation as in dimensions lower than seven, the contribution from cubic or higher curvature terms is merely topological. Therefore, in order to go beyond quadratic order and study higher terms in AdS5 analytically, one is compelled to look for other toy models. One such model is the so-called quasi-topological gravity, which, despite being a higher-derivative theory, provides a tractable setup with R 3 and R 4 terms. In this paper, we investigate AdS5 black holes in quasi-topological gravity. We consider the theory conformally coupled to matter and in presence of Abelian gauge fields. We show that charged black holes in AdS5 which, in addition, exhibit a backreaction of the matter fields on the geometry can be found explicitly in this theory. These solutions generalize the black hole solution of quasi-topological gravity and exist in a region of the parameter spaces consistent with the constraints coming from causality and other consistency conditions. They have finite conserved charges and exhibit non-trivial thermodynamical properties.

Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl

NASA Astrophysics Data System (ADS)

Sebastian, S.; Sundaraganesan, N.; Karthikeiyan, B.; Srinivasan, V.

2011-02-01

The Fourier transform infrared (FT-IR) and FT-Raman of 4-methyl-2-cyanobiphenyl (4M2CBP) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge including atomic orbital (GIAO) method. The first order hyperpolarizability ( β0) of this novel molecular system and related properties ( β, α0 and Δ α) of 4M2CBP are calculated using HF/6-311G(d,p) method on the finite-field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies ( E2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra.

Effect of material flexibility on the thermodynamics and kinetics of hydrophobically induced evaporation of water

PubMed Central

Altabet, Y. Elia; Haji-Akbari, Amir; Debenedetti, Pablo G.

2017-01-01

The evaporation of water induced by confinement between hydrophobic surfaces has received much attention due to its suggested functional role in numerous biophysical phenomena and its importance as a general mechanism of hydrophobic self-assembly. Although much progress has been made in understanding the basic physics of hydrophobically induced evaporation, a comprehensive understanding of the substrate material features (e.g., geometry, chemistry, and mechanical properties) that promote or inhibit such transitions remains lacking. In particular, comparatively little research has explored the relationship between water’s phase behavior in hydrophobic confinement and the mechanical properties of the confining material. Here, we report the results of extensive molecular simulations characterizing the rates, free energy barriers, and mechanism of water evaporation when confined between model hydrophobic materials with tunable flexibility. A single-order-of-magnitude reduction in the material’s modulus results in up to a nine-orders-of-magnitude increase in the evaporation rate, with the corresponding characteristic time decreasing from tens of seconds to tens of nanoseconds. Such a modulus reduction results in a 24-orders-of-magnitude decrease in the reverse rate of condensation, with time scales increasing from nanoseconds to tens of millions of years. Free energy calculations provide the barriers to evaporation and confirm our previous theoretical predictions that making the material more flexible stabilizes the confined vapor with respect to liquid. The mechanism of evaporation involves surface bubbles growing/coalescing to form a subcritical gap-spanning tube, which then must grow to cross the barrier. PMID:28289194

Parameterized reduced order models from a single mesh using hyper-dual numbers

NASA Astrophysics Data System (ADS)

Brake, M. R. W.; Fike, J. A.; Topping, S. D.

2016-06-01

In order to assess the predicted performance of a manufactured system, analysts must consider random variations (both geometric and material) in the development of a model, instead of a single deterministic model of an idealized geometry with idealized material properties. The incorporation of random geometric variations, however, potentially could necessitate the development of thousands of nearly identical solid geometries that must be meshed and separately analyzed, which would require an impractical number of man-hours to complete. This research advances a recent approach to uncertainty quantification by developing parameterized reduced order models. These parameterizations are based upon Taylor series expansions of the system's matrices about the ideal geometry, and a component mode synthesis representation for each linear substructure is used to form an efficient basis with which to study the system. The numerical derivatives required for the Taylor series expansions are obtained via hyper-dual numbers, and are compared to parameterized models constructed with finite difference formulations. The advantage of using hyper-dual numbers is two-fold: accuracy of the derivatives to machine precision, and the need to only generate a single mesh of the system of interest. The theory is applied to a stepped beam system in order to demonstrate proof of concept. The results demonstrate that the hyper-dual number multivariate parameterization of geometric variations, which largely are neglected in the literature, are accurate for both sensitivity and optimization studies. As model and mesh generation can constitute the greatest expense of time in analyzing a system, the foundation to create a parameterized reduced order model based off of a single mesh is expected to reduce dramatically the necessary time to analyze multiple realizations of a component's possible geometry.

Large optical second-order nonlinearity of poled WO3-TeO2 glass.

PubMed

Tanaka, K; Narazaki, A; Hirao, K

2000-02-15

Second-harmonic generation, one of the second-order nonlinear optical properties of thermally and electrically poled WO>(3)-TeO>(2) glasses, has been examined. We poled glass samples with two thicknesses (0.60 and 0.86 mm) at various temperatures to explore the effects of external electric field strength and poling temperature on second-order nonlinearity. The dependence of second-harmonic intensity on the poling temperature is maximum at a specific poling temperature. A second-order nonlinear susceptibility of 2.1 pm/V was attained for the 0.60-mm-thick glass poled at 250 degrees C. This value is fairly large compared with those for poled silica and tellurite glasses reported thus far. We speculate that the large third-order nonlinear susceptibility of WO>(3)- TeO>(2) glasses gives rise to the large second-order nonlinearity by means of a X((2)) = 3X((3)) E(dc) process.

Hygromorphic characterization of softwood under high resolution X-ray tomography for hygrothermal simulation

NASA Astrophysics Data System (ADS)

El Hachem, Chady; Abahri, Kamilia; Vicente, Jérôme; Bennacer, Rachid; Belarbi, Rafik

2018-03-01

Because of their complex hygromorphic shape, microstructural study of wooden materials behavior has recently been the point of interest of researchers. The purpose of this study, in a first part, consists in characterizing by high resolution X-ray tomography the microstructural properties of spruce wood. In a second part, the subresulting geometrical parameters will be incorporated when evaluating the wooden hygrothermal transfers behavior. To do so, volume reconstructions of 3 Dimensional images (3D), obtained with a voxel size of 0.5 μm were achieved. The post-treatment of the corresponding volumes has given access to averages and standard deviations of lumens' diameters and cell walls' thicknesses. These results were performed for both early wood and latewood. Further, a segmentation approach for individualizing wood lumens was developed, which presents an important challenge in understanding localized physical properties. In this context, 3D heat and mass transfers within the real reconstructed geometries took place in order to highlight the effect of wood directions on the equivalent conductivity and moisture diffusion coefficients. Results confirm that the softwood cellular structure has a critical impact on the reliability of the studied physical parameters.

Density-functional theory study of the geometries, stabilities, and electronic properties of Au n Rb (n = 1-10) clusters: comparison with pure gold clusters

NASA Astrophysics Data System (ADS)

Hu, Yan-Fei; Jiang, Gang; Meng, Da-Qiao

2012-01-01

The density functional method with the relativistic effective core potential has been employed to investigate systematically the geometric structures, relative stabilities, growth-pattern behavior, and electronic properties of small bimetallic Au n Rb (n = 1-10) and pure gold Au n (n ≤ 11) clusters. For the geometric structures of the Au n Rb (n = 1-10) clusters, the dominant growth pattern is for a Rb-substituted Au n +1 cluster or one Au atom capped on a Au n -1Rb cluster, and the turnover point from a two-dimensional to a three-dimensional structure occurs at n = 4. Moreover, the stability of the ground-state structures of these clusters has been examined via an analysis of the average atomic binding energies, fragmentation energies, and the second-order difference of energies as a function of cluster size. The results exhibit a pronounced even-odd alternation phenomenon. The same pronounced even-odd alternations are found for the HOMO-LUMO gap, VIPs, VEAs, and the chemical hardness. In addition, about one electron charge transfers from the Au n host to the Rb atom in each corresponding Au n Rb cluster.

Beam characterization at BATMAN for variation of the Cs evaporation asymmetry and comparing two driver geometries

NASA Astrophysics Data System (ADS)

Aza, E.; Schiesko, L.; Wimmer, C.; Wünderlich, D.; Fantz, U.

2017-08-01

The properties of the negative hydrogen ion beam produced by the scaled prototype ITER NBI source at the BATMAN testbed were investigated by means of two beam diagnostics: Beam Emission Spectroscopy (BES) and a calorimeter. Two modifications to the prototype were applied. The first was the installation of a second Cs oven at the bottom part of the backplate in addition to the standard one at the upper part of the backplate varying the Cs evaporation asymmetry inside the source. The second consisted in the replacement of the cylindrical driver with a larger racetrack-shaped RF driver and placing a single Cs oven in a central position at the backplate of the driver. The resulting beam characteristics are discussed and compared with those obtained with the previous source design. The position of the Cs oven and the different driver size and geometry appear not to influence the beam profile and the beam deflection for a well-conditioned source.

Second and third order nonlinear optical properties of conjugated molecules and polymers

NASA Technical Reports Server (NTRS)

Perry, Joseph W.; Stiegman, Albert E.; Marder, Seth R.; Coulter, Daniel R.; Beratan, David N.; Brinza, David E.

1988-01-01

Second- and third-order nonlinear optical properties of some newly synthesized organic molecules and polymers are reported. Powder second-harmonic-generation efficiencies of up to 200 times urea have been realized for asymmetric donor-acceptor acetylenes. Third harmonic generation chi(3)s have been determined for a series of small conjugated molecules in solution. THG chi(3)s have also been determined for a series of soluble conjugated copolymers prepared using ring-opening metathesis polymerization. The results are discussed in terms of relevant molecular and/or macroscopic structural features of these conjugated organic materials.

Nonminimal couplings, gravitational waves, and torsion in Horndeski's theory

NASA Astrophysics Data System (ADS)

Barrientos, José; Cordonier-Tello, Fabrizio; Izaurieta, Fernando; Medina, Perla; Narbona, Daniela; Rodríguez, Eduardo; Valdivia, Omar

2017-10-01

The Horndeski Lagrangian brings together all possible interactions between gravity and a scalar field that yield second-order field equations in four-dimensional spacetime. As originally proposed, it only addresses phenomenology without torsion, which is a non-Riemannian feature of geometry. Since torsion can potentially affect interesting phenomena such as gravitational waves and early universe inflation, in this paper we allow torsion to exist and propagate within the Horndeski framework. To achieve this goal, we cast the Horndeski Lagrangian in Cartan's first-order formalism and introduce wave operators designed to act covariantly on p -form fields that carry Lorentz indices. We find that nonminimal couplings and second-order derivatives of the scalar field in the Lagrangian are indeed generic sources of torsion. Metric perturbations couple to the background torsion, and new torsional modes appear. These may be detected via gravitational waves but not through Yang-Mills gauge bosons.

Selective correlations in finite quantum systems and the Desargues property

NASA Astrophysics Data System (ADS)

Lei, C.; Vourdas, A.

2018-06-01

The Desargues property is well known in the context of projective geometry. An analogous property is presented in the context of both classical and Quantum Physics. In a classical context, the Desargues property implies that two logical circuits with the same input show in their outputs selective correlations. In general their outputs are uncorrelated, but if the output of one has a particular value, then the output of the other has another particular value. In a quantum context, the Desargues property implies that two experiments each of which involves two successive projective measurements have selective correlations. For a particular set of projectors, if in one experiment the second measurement does not change the output of the first measurement, then the same is true in the other experiment.

Conservative and bounded volume-of-fluid advection on unstructured grids

NASA Astrophysics Data System (ADS)

Ivey, Christopher B.; Moin, Parviz

2017-12-01

This paper presents a novel Eulerian-Lagrangian piecewise-linear interface calculation (PLIC) volume-of-fluid (VOF) advection method, which is three-dimensional, unsplit, and discretely conservative and bounded. The approach is developed with reference to a collocated node-based finite-volume two-phase flow solver that utilizes the median-dual mesh constructed from non-convex polyhedra. The proposed advection algorithm satisfies conservation and boundedness of the liquid volume fraction irrespective of the underlying flux polyhedron geometry, which differs from contemporary unsplit VOF schemes that prescribe topologically complicated flux polyhedron geometries in efforts to satisfy conservation. Instead of prescribing complicated flux-polyhedron geometries, which are prone to topological failures, our VOF advection scheme, the non-intersecting flux polyhedron advection (NIFPA) method, builds the flux polyhedron iteratively such that its intersection with neighboring flux polyhedra, and any other unavailable volume, is empty and its total volume matches the calculated flux volume. During each iteration, a candidate nominal flux polyhedron is extruded using an iteration dependent scalar. The candidate is subsequently intersected with the volume guaranteed available to it at the time of the flux calculation to generate the candidate flux polyhedron. The difference in the volume of the candidate flux polyhedron and the actual flux volume is used to calculate extrusion during the next iteration. The choice in nominal flux polyhedron impacts the cost and accuracy of the scheme; however, it does not impact the methods underlying conservation and boundedness. As such, various robust nominal flux polyhedron are proposed and tested using canonical periodic kinematic test cases: Zalesak's disk and two- and three-dimensional deformation. The tests are conducted on the median duals of a quadrilateral and triangular primal mesh, in two-dimensions, and on the median duals of a hexahedral, wedge and tetrahedral primal mesh, in three-dimensions. Comparisons are made with the adaptation of a conventional unsplit VOF advection scheme to our collocated node-based flow solver. Depending on the choice in the nominal flux polyhedron, the NIFPA scheme presented accuracies ranging from zeroth to second order and calculation times that differed by orders of magnitude. For the nominal flux polyhedra which demonstrate second-order accuracy on all tests and meshes, the NIFPA method's cost was comparable to the traditional topologically complex second-order accurate VOF advection scheme.

Modeling injection molding of net-shape active ceramic components.

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

Baer, Tomas; Cote, Raymond O.; Grillet, Anne Mary

2006-11-01

To reduce costs and hazardous wastes associated with the production of lead-based active ceramic components, an injection molding process is being investigated to replace the current machining process. Here, lead zirconate titanate (PZT) ceramic particles are suspended in a thermoplastic resin and are injected into a mold and allowed to cool. The part is then bisque fired and sintered to complete the densification process. To help design this new process we use a finite element model to describe the injection molding of the ceramic paste. Flow solutions are obtained using a coupled, finite-element based, Newton-Raphson numerical method based on themore » GOMA/ARIA suite of Sandia flow solvers. The evolution of the free surface is solved with an advanced level set algorithm. This approach incorporates novel methods for representing surface tension and wetting forces that affect the evolution of the free surface. Thermal, rheological, and wetting properties of the PZT paste are measured for use as input to the model. The viscosity of the PZT is highly dependent both on temperature and shear rate. One challenge in modeling the injection process is coming up with appropriate constitutive equations that capture relevant phenomenology without being too computationally complex. For this reason we model the material as a Carreau fluid and a WLF temperature dependence. Two-dimensional (2D) modeling is performed to explore the effects of the shear in isothermal conditions. Results indicate that very low viscosity regions exist near walls and that these results look similar in terms of meniscus shape and fill times to a simple Newtonian constitutive equation at the shear-thinned viscosity for the paste. These results allow us to pick a representative viscosity to use in fully three-dimensional (3D) simulation, which because of numerical complexities are restricted to using a Newtonian constitutive equation. Further 2D modeling at nonisothermal conditions shows that the choice of representative Newtonian viscosity is dependent on the amount of heating of the initially room temperature mold. An early 3D transient model shows that the initial design of the distributor is sub-optimal. However, these simulations take several months to run on 4 processors of an HP workstation using a preconditioner/solver combination of ILUT/GMRES with fill factors of 3 and PSPG stabilization. Therefore, several modifications to the distributor geometry and orientations of the vents and molds have been investigated using much faster 3D steady-state simulations. The pressure distribution for these steady-state calculations is examined for three different distributor designs to see if this can indicate which geometry has the superior design. The second modification, with a longer distributor, is shown to have flatter, more monotonic isobars perpendicular to the flow direction indicating a better filling process. The effects of the distributor modifications, as well as effects of the mold orientation, have also been examined with laboratory experiments in which the flow of a viscous Newtonian oil entering transparent molds is recorded visually. Here, the flow front is flatter and voids are reduced for the second geometry compared to the original geometry. A horizontal orientation, as opposed to the planned vertical orientation, results in fewer voids. Recently, the Navier-Stokes equations have been stabilized with the Dohrman-Bochev PSPP stabilization method, allowing us to calculate transient 3D simulations with computational times on the order of days instead of months. Validation simulations are performed and compared to the experiments. Many of the trends of the experiments are captured by the level set modeling, though quantitative agreement is lacking mainly due to the high value of the gas phase viscosity necessary for numerical stability, though physically unrealistic. More correct trends are predicted for the vertical model than the horizontal model, which is serendipitous as the actual mold is held in a vertical geometry. The full, transient mold filling calculations indicate that the flow front is flatter and voids may be reduced for the second geometry compared to the original geometry. The validated model is used to predict mold filling for the actual process with the material properties for the PZT paste, the original distributor geometry, and the mold in a vertical orientation. This calculation shows that voids may be trapped at the four corners of the mold opposite the distributor.« less

Fast immersed interface Poisson solver for 3D unbounded problems around arbitrary geometries

NASA Astrophysics Data System (ADS)

Gillis, T.; Winckelmans, G.; Chatelain, P.

2018-02-01

We present a fast and efficient Fourier-based solver for the Poisson problem around an arbitrary geometry in an unbounded 3D domain. This solver merges two rewarding approaches, the lattice Green's function method and the immersed interface method, using the Sherman-Morrison-Woodbury decomposition formula. The method is intended to be second order up to the boundary. This is verified on two potential flow benchmarks. We also further analyse the iterative process and the convergence behavior of the proposed algorithm. The method is applicable to a wide range of problems involving a Poisson equation around inner bodies, which goes well beyond the present validation on potential flows.

Three coordination polymers based on a star-like geometry 4, 4', 4'' -nitrilotribenzoic acid ligand and their framework dependent luminescent properties

NASA Astrophysics Data System (ADS)

Hu, Zhiyong; Zhao, Meng; Su, Jian; Xu, Shasha; Hu, Lei; Liu, Hui; Zhang, Qiong; Zhang, Jun; Wu, Jieying; Tian, Yupeng

2018-02-01

Three novel coordination polymers, [Zn(μ2-HTCA)(Phen)]n (1), {[Cd(μ3-HTCA)(Phen)]·2H2O}n (2), [Mn(μ2-HTCA)(Phen)(H2O)]n (3) were prepared by hydrothermal synthesis from the 4, 4', 4''-nitrilotribenzoicacid (H3TCA) and 1, 10-phenanthroline monohydrate (Phen) with different transition metal salts, which were characterized by elemental analysis, IR spectra, powder and single-crystal X-ray diffraction and thermogravimetric analysis. The photophysical properties of the complexes were investigated by solid-state diffuse reflectance spectra, photoluminescent properties, lifetime and quantum yield. For these complexes, it was found that the band gaps follow the order: 3 ＜ 2 ＜ 1 ＜ 2.80 eV, fluorescence intensity order: 1 ＞ H3TCA ＞ 2 ＞ 3; quantum yield order: H3TCA ＞ 1 ＞ 2 ＞ 3; while the lifetime order: 1 ＞ 2 ＞ H3TCA ＞ 3.

Phase transitions and thermodynamic properties of antiferromagnetic Ising model with next-nearest-neighbor interactions on the Kagomé lattice

NASA Astrophysics Data System (ADS)

Ramazanov, M. K.; Murtazaev, A. K.; Magomedov, M. A.; Badiev, M. K.

2018-06-01

We study phase transitions and thermodynamic properties in the two-dimensional antiferromagnetic Ising model with next-nearest-neighbor interaction on a Kagomé lattice by Monte Carlo simulations. A histogram data analysis shows that a second-order transition occurs in the model. From the analysis of obtained data, we can assume that next-nearest-neighbor ferromagnetic interactions in two-dimensional antiferromagnetic Ising model on a Kagomé lattice excite the occurrence of a second-order transition and unusual behavior of thermodynamic properties on the temperature dependence.

Development of a three-dimensional high-order strand-grids approach

NASA Astrophysics Data System (ADS)

Tong, Oisin

Development of a novel high-order flux correction method on strand grids is presented. The method uses a combination of flux correction in the unstructured plane and summation-by-parts operators in the strand direction to achieve high-fidelity solutions. Low-order truncation errors are cancelled with accurate flux and solution gradients in the flux correction method, thereby achieving a formal order of accuracy of 3, although higher orders are often obtained, especially for highly viscous flows. In this work, the scheme is extended to high-Reynolds number computations in both two and three dimensions. Turbulence closure is achieved with a robust version of the Spalart-Allmaras turbulence model that accommodates negative values of the turbulence working variable, and the Menter SST turbulence model, which blends the k-epsilon and k-o turbulence models for better accuracy. A major advantage of this high-order formulation is the ability to implement traditional finite volume-like limiters to cleanly capture shocked and discontinuous flows. In this work, this approach is explored via a symmetric limited positive (SLIP) limiter. Extensive verification and validation is conducted in two and three dimensions to determine the accuracy and fidelity of the scheme for a number of different cases. Verification studies show that the scheme achieves better than third order accuracy for low and high-Reynolds number flows. Cost studies show that in three-dimensions, the third-order flux correction scheme requires only 30% more walltime than a traditional second-order scheme on strand grids to achieve the same level of convergence. In order to overcome meshing issues at sharp corners and other small-scale features, a unique approach to traditional geometry, coined "asymptotic geometry," is explored. Asymptotic geometry is achieved by filtering out small-scale features in a level set domain through min/max flow. This approach is combined with a curvature based strand shortening strategy in order to qualitatively improve strand grid mesh quality.

Conformal gravity and time

NASA Astrophysics Data System (ADS)

Hazboun, Jeffrey Shafiq

2014-10-01

Cartan geometry provides a rich formalism from which to look at various geometrically motivated extensions to general relativity. In this manuscript, we start by motivating reasons to extend the theory of general relativity. We then introduce the reader to our technique, called the quotient manifold method, for extending the geometry of spacetime. We will specifically look at the class of theories formed from the various quotients of the conformal group. Starting with the conformal symmetries of Euclidean space, we construct a manifold where time manifests as a part of the geometry. Though there is no matter present in the geome- try studied here, geometric terms analogous to dark energy and dark matter appear when we write down the Einstein tensor. Specifically, the quotient of the conformal group of Euclidean four-space by its Weyl subgroup results in a geometry possessing many of the properties of relativistic phase space, including both a natural symplectic form and nondegenerate Killing metric. We show the general solution possesses orthogonal Lagrangian submanifolds, with the induced metric and the spin connection on the submanifolds necessarily Lorentzian, despite the Euclidean starting point. By examining the structure equations of the biconformal space in an orthonormal frame adapted to its phase space properties, we also find two new tensor fields exist in this geometry, not present in Riemannian geometry. The first is a combination of the Weyl vector with the scale factor on the metric, and determines the time-like directions on the submanifolds. The second comes from the components of the spin connection, symmetric with respect to the new metric. Though this field comes from the spin connection, it transforms ho- mogeneously. Finally, we show in the absence of Cartan curvature or sources, the configuration space has geometric terms equivalent to a perfect fluid and a cosmological constant. We complete the analysis of this homogeneous space by transforming the known, general solution of the Maurer-Cartan equations into the orthogonal, Lagrangian basis. This results in a signature-changing metric, just as in the work of Spencer and Wheeler, however without any conditions on the curvature of the momentum sector. The Riemannian curvatures of the two submanifolds are directly related. We investigate the case where the curvature on the momentum submanifold vanishes, while the curvature of the configuration submanifold gives an effective energy-momentum tensor corresponding to a perfect fluid. In the second part of this manuscript, we look at the most general curved biconformal geometry dictated by the Wehner-Wheeler action. We use the assemblage of structure equations, Bianchi identities, and field equations to show how the geometry of the manifolds self-organizes into trivial Weyl geometries, which can then be gauged to Riemannian geometries. The Bianchi identities reveal the strong relationships between the various curvatures, torsions, and cotorsions. The discussion of the curved case culminates in a number of simplifying restrictions that show general relativity as the base of the more general theory.

Geometry in a dynamical system without space: Hyperbolic Geometry in Kuramoto Oscillator Systems

NASA Astrophysics Data System (ADS)

Engelbrecht, Jan; Chen, Bolun; Mirollo, Renato

Kuramoto oscillator networks have the special property that their time evolution is constrained to lie on 3D orbits of the Möbius group acting on the N-fold torus TN which explains the N - 3 constants of motion discovered by Watanabe and Strogatz. The dynamics for phase models can be further reduced to 2D invariant sets in T N - 1 which have a natural geometry equivalent to the unit disk Δ with hyperbolic metric. We show that the classic Kuramoto model with order parameter Z1 (the first moment of the oscillator configuration) is a gradient flow in this metric with a unique fixed point on each generic 2D invariant set, corresponding to the hyperbolic barycenter of an oscillator configuration. This gradient property makes the dynamics especially easy to analyze. We exhibit several new families of Kuramoto oscillator models which reduce to gradient flows in this metric; some of these have a richer fixed point structure including non-hyperbolic fixed points associated with fixed point bifurcations. Work Supported by NSF DMS 1413020.

Efficient finite element modeling of radiation forces on elastic particles of arbitrary size and geometry.

PubMed

Glynne-Jones, Peter; Mishra, Puja P; Boltryk, Rosemary J; Hill, Martyn

2013-04-01

A finite element based method is presented for calculating the acoustic radiation force on arbitrarily shaped elastic and fluid particles. Importantly for future applications, this development will permit the modeling of acoustic forces on complex structures such as biological cells, and the interactions between them and other bodies. The model is based on a non-viscous approximation, allowing the results from an efficient, numerical, linear scattering model to provide the basis for the second-order forces. Simulation times are of the order of a few seconds for an axi-symmetric structure. The model is verified against a range of existing analytical solutions (typical accuracy better than 0.1%), including those for cylinders, elastic spheres that are of significant size compared to the acoustic wavelength, and spheroidal particles.

Nonlinear optical effects in organic microstructures

NASA Astrophysics Data System (ADS)

Novikov, Vladimir B.; Mamonov, Evgeniy A.; Kopylov, Denis A.; Mitetelo, Nikolai V.; Venkatakrishnarao, D.; Narayana, YSLV; Chandrasekar, R.; Murzina, Tatiana V.

2017-05-01

Organic microstructures attract much attention due to their unique properties originating from the design of their shape and optical parameters. In this work we discuss the linear, second- and third-order nonlinear optical effects in arrays and in individual organic microstructures composed by self-assembling technique and formed randomly on top of a solid substrate. The structures under study consist of micro-spheres, -hemispheres or -frustums made of red laser dye and reveal an intense fluorescence (FL) in the visible spectral range. Importantly, that due to a high value of the refractive index and confined geometry, such micro-structures support the excitation of whispering gallery modes (WGM), which brings about strong and spectrally-selected light localization. We show that an amplification of the nonlinear optical effects is observed for these structures as compared to a homogeneous dye film of similar composition. The obtained data are in agreement with the results of the FDTD calculations performed for the structures of different dimensions. Perspectives of application of such type of organic nonlinear microresonators in optical devices are discussed.

Elastic properties of compressed emulsions

NASA Astrophysics Data System (ADS)

Jorjadze, Ivane; Brujic, Jasna

2012-02-01

Visualizing the packing of a dense emulsion in 3D as a function of the external pressure allows us to characterize the geometry and the local stress distribution inside this jammed system. We first test the scaling laws of the pressure and average coordination number over two orders of magnitude in density. We find deviations from theoretical exponents due to the non-affine motion of the particles. Second, we observe that the distribution of forces changes from a broad exponential at the jamming point to a narrower Gaussian-like distribution under high compression. Finally, we calculate the density of states from the measured force network in the approximation of a harmonic potential. Close to jamming, the number of low frequency modes is high, while the application of pressure shifts the distribution to higher frequencies, indicative of a rigid network. The confocal images reveal the structural features associated with the low frequency modes, as well as their localization within the packing. These data are then compared with published results from numerical simulations.

Network geometry with flavor: From complexity to quantum geometry

NASA Astrophysics Data System (ADS)

Bianconi, Ginestra; Rahmede, Christoph

2016-03-01

Network geometry is attracting increasing attention because it has a wide range of applications, ranging from data mining to routing protocols in the Internet. At the same time advances in the understanding of the geometrical properties of networks are essential for further progress in quantum gravity. In network geometry, simplicial complexes describing the interaction between two or more nodes play a special role. In fact these structures can be used to discretize a geometrical d -dimensional space, and for this reason they have already been widely used in quantum gravity. Here we introduce the network geometry with flavor s =-1 ,0 ,1 (NGF) describing simplicial complexes defined in arbitrary dimension d and evolving by a nonequilibrium dynamics. The NGF can generate discrete geometries of different natures, ranging from chains and higher-dimensional manifolds to scale-free networks with small-world properties, scale-free degree distribution, and nontrivial community structure. The NGF admits as limiting cases both the Bianconi-Barabási models for complex networks, the stochastic Apollonian network, and the recently introduced model for complex quantum network manifolds. The thermodynamic properties of NGF reveal that NGF obeys a generalized area law opening a new scenario for formulating its coarse-grained limit. The structure of NGF is strongly dependent on the dimensionality d . In d =1 NGFs grow complex networks for which the preferential attachment mechanism is necessary in order to obtain a scale-free degree distribution. Instead, for NGF with dimension d >1 it is not necessary to have an explicit preferential attachment rule to generate scale-free topologies. We also show that NGF admits a quantum mechanical description in terms of associated quantum network states. Quantum network states evolve by a Markovian dynamics and a quantum network state at time t encodes all possible NGF evolutions up to time t . Interestingly the NGF remains fully classical but its statistical properties reveal the relation to its quantum mechanical description. In fact the δ -dimensional faces of the NGF have generalized degrees that follow either the Fermi-Dirac, Boltzmann, or Bose-Einstein statistics depending on the flavor s and the dimensions d and δ .

Network geometry with flavor: From complexity to quantum geometry.

PubMed

Bianconi, Ginestra; Rahmede, Christoph

2016-03-01

Network geometry is attracting increasing attention because it has a wide range of applications, ranging from data mining to routing protocols in the Internet. At the same time advances in the understanding of the geometrical properties of networks are essential for further progress in quantum gravity. In network geometry, simplicial complexes describing the interaction between two or more nodes play a special role. In fact these structures can be used to discretize a geometrical d-dimensional space, and for this reason they have already been widely used in quantum gravity. Here we introduce the network geometry with flavor s=-1,0,1 (NGF) describing simplicial complexes defined in arbitrary dimension d and evolving by a nonequilibrium dynamics. The NGF can generate discrete geometries of different natures, ranging from chains and higher-dimensional manifolds to scale-free networks with small-world properties, scale-free degree distribution, and nontrivial community structure. The NGF admits as limiting cases both the Bianconi-Barabási models for complex networks, the stochastic Apollonian network, and the recently introduced model for complex quantum network manifolds. The thermodynamic properties of NGF reveal that NGF obeys a generalized area law opening a new scenario for formulating its coarse-grained limit. The structure of NGF is strongly dependent on the dimensionality d. In d=1 NGFs grow complex networks for which the preferential attachment mechanism is necessary in order to obtain a scale-free degree distribution. Instead, for NGF with dimension d>1 it is not necessary to have an explicit preferential attachment rule to generate scale-free topologies. We also show that NGF admits a quantum mechanical description in terms of associated quantum network states. Quantum network states evolve by a Markovian dynamics and a quantum network state at time t encodes all possible NGF evolutions up to time t. Interestingly the NGF remains fully classical but its statistical properties reveal the relation to its quantum mechanical description. In fact the δ-dimensional faces of the NGF have generalized degrees that follow either the Fermi-Dirac, Boltzmann, or Bose-Einstein statistics depending on the flavor s and the dimensions d and δ.

Comment on the Exterior Solutions and Their Geometry in Scalar-Tensor Theories of Gravity

NASA Astrophysics Data System (ADS)

Tsuchida, T.; Watanabe, K.

1999-01-01

We study series of stationary solutions with asymptotic flatness properties in the Einstein-Maxwell-free scalar system because they are locally equivalent to the exterior solutions in some class of scalar-tensor theories of gravity. First, we classify spherical exterior solutions into two types of solutions, an apparently black hole type solution and an apparently worm hole type solution. The solutions contain three parameters, and we clarify their physical significance. Second, we reduce the field equations for the axisymmetric exterior solutions. We find that the reduced equations are partially the same as the Ernst equations. As simple examples, we derive new series of static, axisymmetric exterior solutions, which correspond to Voorhees's solutions. We then establish a non-trivial relation between the spherical exterior solutions and our new solutions. Finally, since null geodesics have conformally invariant properties, we study the local geometry of the exterior solutions by using the optical scalar equations and find some anomalous behavior of the null geodesics.

Sum Frequency Generation of Interfacial Lipid Monolayers Shows Polarization Dependence on Experimental Geometries.

PubMed

Li, Bolin; Li, Xu; Ma, Yong-Hao; Han, Xiaofeng; Wu, Fu-Gen; Guo, Zhirui; Chen, Zhan; Lu, Xiaolin

2016-07-19

Sum frequency generation (SFG) vibrational spectroscopy has been widely employed to investigate molecular structures of biological surfaces and interfaces including model cell membranes. A variety of lipid monolayers or bilayers serving as model cell membranes and their interactions with many different molecules have been extensively studied using SFG. Here, we conducted an in-depth investigation on polarization-dependent SFG signals collected from interfacial lipid monolayers using different experimental geometries, i.e., the prism geometry (total internal reflection) and the window geometry (external reflection). The different SFG spectral features of interfacial lipid monolayers detected using different experimental geometries are due to the interplay between the varied Fresnel coefficients and second-order nonlinear susceptibility tensor terms of different vibrational modes (i.e., ss and as modes of methyl groups), which were analyzed in detail in this study. Therefore, understanding the interplay between the interfacial Fresnel coefficients and χ((2)) tensors is a prerequisite for correctly understanding the SFG spectral features with respect to different experimental geometries. More importantly, the derived information in this paper should not be limited to the methyl groups with a C3v symmetry; valid extension to interfacial functional groups with different molecular symmetries and even chiral interfaces could be expected.

Oscillation and asymptotic properties of a class of second-order Emden-Fowler neutral differential equations.

PubMed

Wang, Rui; Li, Qiqiang

2016-01-01

We consider a class of second-order Emden-Fowler equations with positive and nonpositve neutral coefficients. By using the Riccati transformation and inequalities, several oscillation and asymptotic results are established. Some examples are given to illustrate the main results.

Numerical Analysis of Orbital Perturbation Effects on Inclined Geosynchronous SAR

PubMed Central

Dong, Xichao; Hu, Cheng; Long, Teng; Li, Yuanhao

2016-01-01

The geosynchronous synthetic aperture radar (GEO SAR) is susceptible to orbit perturbations, leading to orbit drifts and variations. The influences behave very differently from those in low Earth orbit (LEO) SAR. In this paper, the impacts of perturbations on GEO SAR orbital elements are modelled based on the perturbed dynamic equations, and then, the focusing is analyzed theoretically and numerically by using the Systems Tool Kit (STK) software. The accurate GEO SAR slant range histories can be calculated according to the perturbed orbit positions in STK. The perturbed slant range errors are mainly the first and second derivatives, leading to image drifts and defocusing. Simulations of the point target imaging are performed to validate the aforementioned analysis. In the GEO SAR with an inclination of 53° and an argument of perigee of 90°, the Doppler parameters and the integration time are different and dependent on the geometry configurations. Thus, the influences are varying at different orbit positions: at the equator, the first-order phase errors should be mainly considered; at the perigee and apogee, the second-order phase errors should be mainly considered; at other positions, first-order and second-order exist simultaneously. PMID:27598168

A High-Order Method Using Unstructured Grids for the Aeroacoustic Analysis of Realistic Aircraft Configurations

NASA Technical Reports Server (NTRS)

Atkins, Harold L.; Lockard, David P.

1999-01-01

A method for the prediction of acoustic scatter from complex geometries is presented. The discontinuous Galerkin method provides a framework for the development of a high-order method using unstructured grids. The method's compact form contributes to its accuracy and efficiency, and makes the method well suited for distributed memory parallel computing platforms. Mesh refinement studies are presented to validate the expected convergence properties of the method, and to establish the absolute levels of a error one can expect at a given level of resolution. For a two-dimensional shear layer instability wave and for three-dimensional wave propagation, the method is demonstrated to be insensitive to mesh smoothness. Simulations of scatter from a two-dimensional slat configuration and a three-dimensional blended-wing-body demonstrate the capability of the method to efficiently treat realistic geometries.

Second-order hydrodynamics and universality in non-conformal holographic fluids

NASA Astrophysics Data System (ADS)

Kleinert, Philipp; Probst, Jonas

2016-12-01

We study second-order hydrodynamic transport in strongly coupled non-conformal field theories with holographic gravity duals in asymptotically anti-de Sitter space. We first derive new Kubo formulae for five second-order transport coefficients in non-conformal fluids in (3 + 1) dimensions. We then apply them to holographic RG flows induced by scalar operators of dimension Δ = 3. For general background solutions of the dual bulk geometry, we find explicit expressions for the five transport coefficients at infinite coupling and show that a specific combination, tilde{H}=2η {τ}_{π }-2(κ -{κ}^{ast})-{λ}_2 , always vanishes. We prove analytically that the Haack-Yarom identity H = 2 ητ π - 4λ1 - λ2 = 0, which is known to be true for conformal holographic fluids at infinite coupling, also holds when taking into account leading non-conformal corrections. The numerical results we obtain for two specific families of RG flows suggest that H vanishes regardless of conformal symmetry. Our work provides further evidence that the Haack-Yarom identity H = 0 may be universally satisfied by strongly coupled fluids.

Femtosecond nonlinear optical properties of laser ablated gold nanoparticles in water

NASA Astrophysics Data System (ADS)

Krishnakanth, K. N.; Bharathi, M. S. S.; Hamad, S.; Rao, S. Venugopal

2018-04-01

Femtosecond third order nonlinear optical (NLO) properties of ultrafast laser ablated gold (Au) colloidsin distilled waterare investigatedusing degenerate four wave mixing technique with 50fs pulses at 800nm wavelength. The estimated value of χ(3) obtained for Au nanoparticles is 1.93×10-14 e.s.u. The characterization of the NPs was achieved done using TEM and HR-TEM techniques. We also present the time resolved studies of Au colloids by using DFWM technique in the forward BOXCAR phase matching geometry.

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

Kakoniti, Androula; Georgiou, Gregoria; Neophytou, Marina

Two-dimensional steady-state simulations have been performed using the standard k-e turbulence model coupled with the heat transfer models available in the CFD software FLUENT 6.1, in order to examine the impact of radiation on the Urban Heat Island phenomenon. Specifically, the impact of radiation in three typical urban areas of Cyprus during the summer period is examined. The first geometry considered represents a typical suburban area and is termed as the reference geometry. The second geometry represents an area at the centre of a town with higher buildings and relatively narrower roads. The third geometry, on the other hand, describesmore » a suburban area with wider roads and larger houses than the reference model. Computed values for air temperature in the urban street canyon have indicated that the increase in temperature associated with radiative heat transfer can be reduced by optimising the canyon geometry and, ultimately, help to mitigate the human thermal discomfort. The present study has also revealed that the selection of construction materials can be optimised to offer further reductions in the air temperature of the urban environment. It can be concluded that the combined effect of these remedies can lead to reductions in the energy consumption for building air-conditioning over the summer period.« less

A second order radiative transfer equation and its solution by meshless method with application to strongly inhomogeneous media

NASA Astrophysics Data System (ADS)

Zhao, J. M.; Tan, J. Y.; Liu, L. H.

2013-01-01

A new second order form of radiative transfer equation (named MSORTE) is proposed, which overcomes the singularity problem of a previously proposed second order radiative transfer equation [J.E. Morel, B.T. Adams, T. Noh, J.M. McGhee, T.M. Evans, T.J. Urbatsch, Spatial discretizations for self-adjoint forms of the radiative transfer equations, J. Comput. Phys. 214 (1) (2006) 12-40 (where it was termed SAAI), J.M. Zhao, L.H. Liu, Second order radiative transfer equation and its properties of numerical solution using finite element method, Numer. Heat Transfer B 51 (2007) 391-409] in dealing with inhomogeneous media where some locations have very small/zero extinction coefficient. The MSORTE contains a naturally introduced diffusion (or second order) term which provides better numerical property than the classic first order radiative transfer equation (RTE). The stability and convergence characteristics of the MSORTE discretized by central difference scheme is analyzed theoretically, and the better numerical stability of the second order form radiative transfer equations than the RTE when discretized by the central difference type method is proved. A collocation meshless method is developed based on the MSORTE to solve radiative transfer in inhomogeneous media. Several critical test cases are taken to verify the performance of the presented method. The collocation meshless method based on the MSORTE is demonstrated to be capable of stably and accurately solve radiative transfer in strongly inhomogeneous media, media with void region and even with discontinuous extinction coefficient.

Receptivity of Hypersonic Boundary Layers to Acoustic and Vortical Disturbances (Invited)

NASA Technical Reports Server (NTRS)

Balakumar, P.

2015-01-01

Boundary-layer receptivity to two-dimensional acoustic and vortical disturbances for hypersonic flows over two-dimensional and axi-symmetric geometries were numerically investigated. The role of bluntness, wall cooling, and pressure gradients on the receptivity and stability were analyzed and compared with the sharp nose cases. It was found that for flows over sharp nose geometries in adiabatic wall conditions the instability waves are generated in the leading-edge region and that the boundary layer is much more receptive to slow acoustic waves as compared to the fast waves. The computations confirmed the stabilizing effect of nose bluntness and the role of the entropy layer in the delay of boundary layer transition. The receptivity coefficients in flows over blunt bodies are orders of magnitude smaller than that for the sharp cone cases. Wall cooling stabilizes the first mode strongly and destabilizes the second mode. However, the receptivity coefficients are also much smaller compared to the adiabatic case. The adverse pressure gradients increased the unstable second mode regions.

An estimator for the standard deviation of a natural frequency. II.

NASA Technical Reports Server (NTRS)

Schiff, A. J.; Bogdanoff, J. L.

1971-01-01

A method has been presented for estimating the variability of a system's natural frequencies arising from the variability of the system's parameters. The only information required to obtain the estimates is the member variability, in the form of second-order properties, and the natural frequencies and mode shapes of the mean system. It has also been established for the systems studied by means of Monte Carlo estimates that the specification of second-order properties is an adequate description of member variability.

Differential geometry based solvation model I: Eulerian formulation

NASA Astrophysics Data System (ADS)

Chen, Zhan; Baker, Nathan A.; Wei, G. W.

2010-11-01

This paper presents a differential geometry based model for the analysis and computation of the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to define and construct smooth interfaces with good stability and differentiability for use in characterizing the solvent-solute boundaries and in generating continuous dielectric functions across the computational domain. A total free energy functional is constructed to couple polar and nonpolar contributions to the solvation process. Geometric measure theory is employed to rigorously convert a Lagrangian formulation of the surface energy into an Eulerian formulation so as to bring all energy terms into an equal footing. By optimizing the total free energy functional, we derive coupled generalized Poisson-Boltzmann equation (GPBE) and generalized geometric flow equation (GGFE) for the electrostatic potential and the construction of realistic solvent-solute boundaries, respectively. By solving the coupled GPBE and GGFE, we obtain the electrostatic potential, the solvent-solute boundary profile, and the smooth dielectric function, and thereby improve the accuracy and stability of implicit solvation calculations. We also design efficient second-order numerical schemes for the solution of the GPBE and GGFE. Matrix resulted from the discretization of the GPBE is accelerated with appropriate preconditioners. An alternative direct implicit (ADI) scheme is designed to improve the stability of solving the GGFE. Two iterative approaches are designed to solve the coupled system of nonlinear partial differential equations. Extensive numerical experiments are designed to validate the present theoretical model, test computational methods, and optimize numerical algorithms. Example solvation analysis of both small compounds and proteins are carried out to further demonstrate the accuracy, stability, efficiency and robustness of the present new model and numerical approaches. Comparison is given to both experimental and theoretical results in the literature.

Differential geometry based solvation model I: Eulerian formulation

PubMed Central

Chen, Zhan; Baker, Nathan A.; Wei, G. W.

2010-01-01

This paper presents a differential geometry based model for the analysis and computation of the equilibrium property of solvation. Differential geometry theory of surfaces is utilized to define and construct smooth interfaces with good stability and differentiability for use in characterizing the solvent-solute boundaries and in generating continuous dielectric functions across the computational domain. A total free energy functional is constructed to couple polar and nonpolar contributions to the salvation process. Geometric measure theory is employed to rigorously convert a Lagrangian formulation of the surface energy into an Eulerian formulation so as to bring all energy terms into an equal footing. By minimizing the total free energy functional, we derive coupled generalized Poisson-Boltzmann equation (GPBE) and generalized geometric flow equation (GGFE) for the electrostatic potential and the construction of realistic solvent-solute boundaries, respectively. By solving the coupled GPBE and GGFE, we obtain the electrostatic potential, the solvent-solute boundary profile, and the smooth dielectric function, and thereby improve the accuracy and stability of implicit solvation calculations. We also design efficient second order numerical schemes for the solution of the GPBE and GGFE. Matrix resulted from the discretization of the GPBE is accelerated with appropriate preconditioners. An alternative direct implicit (ADI) scheme is designed to improve the stability of solving the GGFE. Two iterative approaches are designed to solve the coupled system of nonlinear partial differential equations. Extensive numerical experiments are designed to validate the present theoretical model, test computational methods, and optimize numerical algorithms. Example solvation analysis of both small compounds and proteins are carried out to further demonstrate the accuracy, stability, efficiency and robustness of the present new model and numerical approaches. Comparison is given to both experimental and theoretical results in the literature. PMID:20938489

Rheological Properties of Natural Subduction Zone Interface: Insights from "Digital" Griggs Experiments

NASA Astrophysics Data System (ADS)

Ioannidi, P. I.; Le Pourhiet, L.; Moreno, M.; Agard, P.; Oncken, O.; Angiboust, S.

2017-12-01

The physical nature of plate locking and its relation to surface deformation patterns at different time scales (e.g. GPS displacements during the seismic cycle) can be better understood by determining the rheological parameters of the subduction interface. However, since direct rheological measurements are not possible, finite element modelling helps to determine the effective rheological parameters of the subduction interface. We used the open source finite element code pTatin to create 2D models, starting with a homogeneous medium representing shearing at the subduction interface. We tested several boundary conditions that mimic simple shear and opted for the one that best describes the Grigg's type simple shear experiments. After examining different parameters, such as shearing velocity, temperature and viscosity, we added complexity to the geometry by including a second phase. This arises from field observations, where shear zone outcrops are often composites of multiple phases: stronger crustal blocks embedded within a sedimentary and/or serpentinized matrix have been reported for several exhumed subduction zones. We implemented a simplified model to simulate simple shearing of a two-phase medium in order to quantify the effect of heterogeneous rheology on stress and strain localization. Preliminary results show different strength in the models depending on the block-to-matrix ratio. We applied our method to outcrop scale block-in-matrix geometries and by sampling at different depths along exhumed former subduction interfaces, we expect to be able to provide effective friction and viscosity of a natural interface. In a next step, these effective parameters will be used as input into seismic cycle deformation models in an attempt to assess the possible signature of field geometries on the slip behaviour of the plate interface.

Colloidal membranes: The rich confluence of geometry and liquid crystals

NASA Astrophysics Data System (ADS)

Kaplan, Cihan Nadir

A simple and experimentally realizable model system of chiral symmetry breaking is liquid-crystalline monolayers of aligned, identical hard rods. In these materials, tuning the chirality at the molecular level affects the geometry at systems level, thereby inducing a myriad of morphological transitions. This thesis presents theoretical studies motivated by the rich phenomenology of these colloidal monolayers. High molecular chirality leads to assemblages of rods exhibiting macroscopic handedness. In the first part we consider one such geometry, twisted ribbons, which are minimal surfaces to a double helix. By employing a theoretical approach that combines liquid-crystalline order with the preferred shape, we focus on the phase transition from simple flat monolayers to these twisted structures. In these monolayers, regions of broken chiral symmetry nucleate at the interfaces, as in a chiral smectic A sample. The second part particularly focuses on the detailed structure and thermodynamic stability of two types of observed interfaces, the monolayer edge and domain walls in simple flat monolayers. Both the edge and "twist-walls" are quasi-one-dimensional bands of molecular twist deformations dictated by local chiral interactions and surface energy considerations. We develop a unified theory of these interfaces by utilizing the de Gennes framework accompanied by appropriate surface energy terms. The last part turns to colloidal "cookies", which form in mixtures of rods with opposite handedness. These elegant structures are essentially flat monolayers surrounded by an array of local, three dimensional cusp defects. We reveal the thermodynamic and structural characteristics of cookies. Furthermore, cookies provide us with a simple relation to determine the intrinsic curvature modulus of our model system, an important constant associated with topological properties of membranes. Our results may have impacts on a broader class of soft thin films.

Nonlinear estimation theory applied to the interplanetary orbit determination problem.

NASA Technical Reports Server (NTRS)

Tapley, B. D.; Choe, C. Y.

1972-01-01

Martingale theory and appropriate smoothing properties of Loeve (1953) have been used to develop a modified Gaussian second-order filter. The performance of the filter is evaluated through numerical simulation of a Jupiter flyby mission. The observations used in the simulation are on-board measurements of the angle between Jupiter and a fixed star taken at discrete time intervals. In the numerical study, the influence of each of the second-order terms is evaluated. Five filter algorithms are used in the simulations. Four of the filters are the modified Gaussian second-order filter and three approximations derived by neglecting one or more of the second-order terms in the equations. The fifth filter is the extended Kalman-Bucy filter which is obtained by neglecting all of the second-order terms.

HARM: A Numerical Scheme for General Relativistic Magnetohydrodynamics

NASA Astrophysics Data System (ADS)

Gammie, Charles, F.; McKinney, Jonathan C.; Tóth, Gábor

2012-09-01

HARM uses a conservative, shock-capturing scheme for evolving the equations of general relativistic magnetohydrodynamics. The fluxes are calculated using the Harten, Lax, & van Leer scheme. A variant of constrained transport, proposed earlier by Tóth, is used to maintain a divergence-free magnetic field. Only the covariant form of the metric in a coordinate basis is required to specify the geometry. On smooth flows HARM converges at second order.

Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods

NASA Astrophysics Data System (ADS)

Ben Amor, Nadia; Hoyau, Sophie; Maynau, Daniel; Brenner, Valérie

2018-05-01

A benchmark set of relevant geometries of a model protein, the N-acetylphenylalanylamide, is presented to assess the validity of the approximate second-order coupled cluster (CC2) method in studying low-lying excited states of such bio-relevant systems. The studies comprise investigations of basis-set dependence as well as comparison with two multireference methods, the multistate complete active space 2nd order perturbation theory (MS-CASPT2) and the multireference difference dedicated configuration interaction (DDCI) methods. First of all, the applicability and the accuracy of the quasi-linear multireference difference dedicated configuration interaction method have been demonstrated on bio-relevant systems by comparison with the results obtained by the standard MS-CASPT2. Second, both the nature and excitation energy of the first low-lying excited state obtained at the CC2 level are very close to the Davidson corrected CAS+DDCI ones, the mean absolute deviation on the excitation energy being equal to 0.1 eV with a maximum of less than 0.2 eV. Finally, for the following low-lying excited states, if the nature is always well reproduced at the CC2 level, the differences on excitation energies become more important and can depend on the geometry.

Low-lying excited states of model proteins: Performances of the CC2 method versus multireference methods.

PubMed

Ben Amor, Nadia; Hoyau, Sophie; Maynau, Daniel; Brenner, Valérie

2018-05-14

A benchmark set of relevant geometries of a model protein, the N-acetylphenylalanylamide, is presented to assess the validity of the approximate second-order coupled cluster (CC2) method in studying low-lying excited states of such bio-relevant systems. The studies comprise investigations of basis-set dependence as well as comparison with two multireference methods, the multistate complete active space 2nd order perturbation theory (MS-CASPT2) and the multireference difference dedicated configuration interaction (DDCI) methods. First of all, the applicability and the accuracy of the quasi-linear multireference difference dedicated configuration interaction method have been demonstrated on bio-relevant systems by comparison with the results obtained by the standard MS-CASPT2. Second, both the nature and excitation energy of the first low-lying excited state obtained at the CC2 level are very close to the Davidson corrected CAS+DDCI ones, the mean absolute deviation on the excitation energy being equal to 0.1 eV with a maximum of less than 0.2 eV. Finally, for the following low-lying excited states, if the nature is always well reproduced at the CC2 level, the differences on excitation energies become more important and can depend on the geometry.

Finite Element Modeling of the World Federation's Second MFL Benchmark Problem

NASA Astrophysics Data System (ADS)

Zeng, Zhiwei; Tian, Yong; Udpa, Satish; Udpa, Lalita

2004-02-01

This paper presents results obtained by simulating the second magnetic flux leakage benchmark problem proposed by the World Federation of NDE Centers. The geometry consists of notches machined on the internal and external surfaces of a rotating steel pipe that is placed between two yokes that are part of a magnetic circuit energized by an electromagnet. The model calculates the radial component of the leaked field at specific positions. The nonlinear material property of the ferromagnetic pipe is taken into account in simulating the problem. The velocity effect caused by the rotation of the pipe is, however, ignored for reasons of simplicity.

Modeling of second-harmonic generation of circumferential guided wave propagation in a composite circular tube

NASA Astrophysics Data System (ADS)

Li, Mingliang; Deng, Mingxi; Gao, Guangjian; Xiang, Yanxun

2018-05-01

This paper investigated modeling of second-harmonic generation (SHG) of circumferential guided wave (CGW) propagation in a composite circular tube, and then analyzed the influences of interfacial properties on the SHG effect of primary CGW. Here the effect of SHG of primary CGW propagation is treated as a second-order perturbation to its linear wave response. Due to the convective nonlinearity and the inherent elastic nonlinearity of material, there are second-order bulk driving forces and surface/interface driving stresses in the interior and at the surface/interface of a composite circular tube, when a primary CGW mode propagates along its circumference. Based on the approach of modal expansion analysis for waveguide excitation, the said second-order driving forces/stresses are regarded as the excitation sources to generate a series of double-frequency CGW modes that constitute the second-harmonic field of the primary CGW propagation. It is found that the modal expansion coefficient of each double-frequency CGW mode is closely related to the interfacial stiffness constants that are used to describe the interfacial properties between the inner and outer circular parts of the composite tube. Furthermore, changes in the interfacial stiffness constants essentially influence the dispersion relation of CGW propagation. This will remarkably affect the efficiency of cumulative SHG of primary CGW propagation. Some finite element simulations have been implemented of response characteristics of cumulative SHG to the interfacial properties. Both the theoretical analyses and numerical simulations indicate that the effect of cumulative SHG is found to be much more sensitive to changes in the interfacial properties than primary CGW propagation. The potential of using the effect of cumulative SHG by primary CGW propagation to characterize a minor change in the interfacial properties is considered.

Modeling of frost crystal growth over a flat plate using artificial neural networks and fractal geometries

NASA Astrophysics Data System (ADS)

Tahavvor, Ali Reza

2017-03-01

In the present study artificial neural network and fractal geometry are used to predict frost thickness and density on a cold flat plate having constant surface temperature under forced convection for different ambient conditions. These methods are very applicable in this area because phase changes such as melting and solidification are simulated by conventional methods but frost formation is a most complicated phase change phenomenon consists of coupled heat and mass transfer. Therefore conventional mathematical techniques cannot capture the effects of all parameters on its growth and development because this process influenced by many factors and it is a time dependent process. Therefore, in this work soft computing method such as artificial neural network and fractal geometry are used to do this manner. The databases for modeling are generated from the experimental measurements. First, multilayer perceptron network is used and it is found that the back-propagation algorithm with Levenberg-Marquardt learning rule is the best choice to estimate frost growth properties due to accurate and faster training procedure. Second, fractal geometry based on the Von-Koch curve is used to model frost growth procedure especially in frost thickness and density. Comparison is performed between experimental measurements and soft computing methods. Results show that soft computing methods can be used more efficiently to determine frost properties over a flat plate. Based on the developed models, wide range of frost formation over flat plates can be determined for various conditions.

On the utility of GPU accelerated high-order methods for unsteady flow simulations: A comparison with industry-standard tools

NASA Astrophysics Data System (ADS)

Vermeire, B. C.; Witherden, F. D.; Vincent, P. E.

2017-04-01

First- and second-order accurate numerical methods, implemented for CPUs, underpin the majority of industrial CFD solvers. Whilst this technology has proven very successful at solving steady-state problems via a Reynolds Averaged Navier-Stokes approach, its utility for undertaking scale-resolving simulations of unsteady flows is less clear. High-order methods for unstructured grids and GPU accelerators have been proposed as an enabling technology for unsteady scale-resolving simulations of flow over complex geometries. In this study we systematically compare accuracy and cost of the high-order Flux Reconstruction solver PyFR running on GPUs and the industry-standard solver STAR-CCM+ running on CPUs when applied to a range of unsteady flow problems. Specifically, we perform comparisons of accuracy and cost for isentropic vortex advection (EV), decay of the Taylor-Green vortex (TGV), turbulent flow over a circular cylinder, and turbulent flow over an SD7003 aerofoil. We consider two configurations of STAR-CCM+: a second-order configuration, and a third-order configuration, where the latter was recommended by CD-adapco for more effective computation of unsteady flow problems. Results from both PyFR and STAR-CCM+ demonstrate that third-order schemes can be more accurate than second-order schemes for a given cost e.g. going from second- to third-order, the PyFR simulations of the EV and TGV achieve 75× and 3× error reduction respectively for the same or reduced cost, and STAR-CCM+ simulations of the cylinder recovered wake statistics significantly more accurately for only twice the cost. Moreover, advancing to higher-order schemes on GPUs with PyFR was found to offer even further accuracy vs. cost benefits relative to industry-standard tools.

On the utility of GPU accelerated high-order methods for unsteady flow simulations: A comparison with industry-standard tools

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

Vermeire, B.C., E-mail: brian.vermeire@concordia.ca; Witherden, F.D.; Vincent, P.E.

First- and second-order accurate numerical methods, implemented for CPUs, underpin the majority of industrial CFD solvers. Whilst this technology has proven very successful at solving steady-state problems via a Reynolds Averaged Navier–Stokes approach, its utility for undertaking scale-resolving simulations of unsteady flows is less clear. High-order methods for unstructured grids and GPU accelerators have been proposed as an enabling technology for unsteady scale-resolving simulations of flow over complex geometries. In this study we systematically compare accuracy and cost of the high-order Flux Reconstruction solver PyFR running on GPUs and the industry-standard solver STAR-CCM+ running on CPUs when applied to amore » range of unsteady flow problems. Specifically, we perform comparisons of accuracy and cost for isentropic vortex advection (EV), decay of the Taylor–Green vortex (TGV), turbulent flow over a circular cylinder, and turbulent flow over an SD7003 aerofoil. We consider two configurations of STAR-CCM+: a second-order configuration, and a third-order configuration, where the latter was recommended by CD-adapco for more effective computation of unsteady flow problems. Results from both PyFR and STAR-CCM+ demonstrate that third-order schemes can be more accurate than second-order schemes for a given cost e.g. going from second- to third-order, the PyFR simulations of the EV and TGV achieve 75× and 3× error reduction respectively for the same or reduced cost, and STAR-CCM+ simulations of the cylinder recovered wake statistics significantly more accurately for only twice the cost. Moreover, advancing to higher-order schemes on GPUs with PyFR was found to offer even further accuracy vs. cost benefits relative to industry-standard tools.« less

SU-E-T-512: Electromagnetic Simulations of the Dielectric Wall Accelerator

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

Uselmann, A; Mackie, T

Purpose: To characterize and parametrically study the key components of a dielectric wall accelerator through electromagnetic modeling and particle tracking. Methods: Electromagnetic and particle tracking simulations were performed using a commercial code (CST Microwave Studio, CST Inc.) utilizing the finite integration technique. A dielectric wall accelerator consists of a series of stacked transmission lines sequentially fired in synchrony with an ion pulse. Numerous properties of the stacked transmission lines, including geometric, material, and electronic properties, were analyzed and varied in order to assess their impact on the transverse and axial electric fields. Additionally, stacks of transmission lines were simulated inmore » order to quantify the parasitic effect observed in closely packed lines. Particle tracking simulations using the particle-in-cell method were performed on the various stacks to determine the impact of the above properties on the resultant phase space of the ions. Results: Examination of the simulation results show that novel geometries can shape the accelerating pulse in order to reduce the energy spread and increase the average energy of accelerated ions. Parasitic effects were quantified for various geometries and found to vary with distance from the end of the transmission line and along the beam axis. An optimal arrival time of an ion pulse relative to the triggering of the transmission lines for a given geometry was determined through parametric study. Benchmark simulations of single transmission lines agree well with published experimental results. Conclusion: This work characterized the behavior of the transmission lines used in a dielectric wall accelerator and used this information to improve them in novel ways. Utilizing novel geometries, we were able to improve the accelerating gradient and phase space of the accelerated particle bunch. Through simulation, we were able to discover and optimize design issues with the device at low cost. Funding: Morgridge Institute for Research, Madison WI; Conflict of Interest: Dr. Mackie is an investor and board member at CPAC, a company developing compact accelerator designs similar to those discussed in this work, but designs discussed are not directed by CPAC. Funding: Morgridge Institute for Research, Madison WI; Conflict of Interest: Dr. Mackie is an investor and board member at CPAC, a company developing compact accelerator designs similar to those discussed in this work, but designs discussed are not directed by CPAC.« less

Consistent second-order boundary implementations for convection-diffusion lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Zhang, Liangqi; Yang, Shiliang; Zeng, Zhong; Chew, Jia Wei

2018-02-01

In this study, an alternative second-order boundary scheme is proposed under the framework of the convection-diffusion lattice Boltzmann (LB) method for both straight and curved geometries. With the proposed scheme, boundary implementations are developed for the Dirichlet, Neumann and linear Robin conditions in a consistent way. The Chapman-Enskog analysis and the Hermite polynomial expansion technique are first applied to derive the explicit expression for the general distribution function with second-order accuracy. Then, the macroscopic variables involved in the expression for the distribution function is determined by the prescribed macroscopic constraints and the known distribution functions after streaming [see the paragraph after Eq. (29) for the discussions of the "streaming step" in LB method]. After that, the unknown distribution functions are obtained from the derived macroscopic information at the boundary nodes. For straight boundaries, boundary nodes are directly placed at the physical boundary surface, and the present scheme is applied directly. When extending the present scheme to curved geometries, a local curvilinear coordinate system and first-order Taylor expansion are introduced to relate the macroscopic variables at the boundary nodes to the physical constraints at the curved boundary surface. In essence, the unknown distribution functions at the boundary node are derived from the known distribution functions at the same node in accordance with the macroscopic boundary conditions at the surface. Therefore, the advantages of the present boundary implementations are (i) the locality, i.e., no information from neighboring fluid nodes is required; (ii) the consistency, i.e., the physical boundary constraints are directly applied when determining the macroscopic variables at the boundary nodes, thus the three kinds of conditions are realized in a consistent way. It should be noted that the present focus is on two-dimensional cases, and theoretical derivations as well as the numerical validations are performed in the framework of the two-dimensional five-velocity lattice model.

Method for suppressing noise in measurements

NASA Technical Reports Server (NTRS)

Carson, Paul L. (Inventor); Madsen, Louis A. (Inventor); Leskowitz, Garett M. (Inventor); Weitekamp, Daniel P. (Inventor)

2000-01-01

Methods for suppressing noise in measurements by correlating functions based on at least two different measurements of a system at two different times. In one embodiment, a measurement operation is performed on at least a portion of a system that has a memory. A property of the system is measured during a first measurement period to produce a first response indicative of a first state of the system. Then the property of the system is measured during a second measurement period to produce a second response indicative of a second state of the system. The second measurement is performed after an evolution duration subsequent to the first measurement period when the system still retains a degree of memory of an aspect of the first state. Next, a first function of the first response is combined with a second function of the second response to form a second-order correlation function. Information of the system is then extracted from the second-order correlation function.

NIS, IR and Raman spectra with quantum mechanical calculations for analyzing the force field of hypericin model compounds

NASA Astrophysics Data System (ADS)

Ulicny, Jozef; Leulliot, Nicolas; Grajcar, Lydie; Baron, Marie-Hélène; Jobic, Hervé; Ghomi, Mahmoud

1999-06-01

Geometry optimization as well as harmonic force field calculations at HF and DFT levels of theory have been performed in order to elucidate the ground state properties of anthrone and emodin, two polycyclic conjugated molecules considered as hypericin model compounds. NIS, IR and FT-Raman spectra of these compounds have been recorded to validate the calculated results (geometry and vibrational modes). Calculated NIS spectra using the lowest energy conformers are in agreement with experiment. In addition, the intramolecular H-bonds in emodin predicted by the calculations can be evidenced using IR spectra as a function of temperature.

NIS, IR and Raman spectra with quantum mechanical calculations for analyzing the force field of hypericin model compounds

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

Ulicny, Jozef; Department of Biophysics, Safarik University, Jesenna 5, 04154 Kosice; Leulliot, Nicolas

1999-06-15

Geometry optimization as well as harmonic force field calculations at HF and DFT levels of theory have been performed in order to elucidate the ground state properties of anthrone and emodin, two polycyclic conjugated molecules considered as hypericin model compounds. NIS, IR and FT-Raman spectra of these compounds have been recorded to validate the calculated results (geometry and vibrational modes). Calculated NIS spectra using the lowest energy conformers are in agreement with experiment. In addition, the intramolecular H-bonds in emodin predicted by the calculations can be evidenced using IR spectra as a function of temperature.

Probe-fed semi circular microstrip antenna vis-à-vis circular microstrip antenna: a necessary revisit

NASA Astrophysics Data System (ADS)

Ghosh, S. K.; Varshney, S. K.; Chakraborty, S.; Singh, L. L. K.; Chattopadhyay, S.

2018-03-01

Microstrip patch antenna of semicircular geometry has been investigated in view of miniaturization of conventional circular geometry. The precise operating frequency of the semicircular microstrip patch antenna is the most significant parameter to be determined in order to design such antenna system to achieve the optimum performance. In the present investigation an improved formulation is presented for accurate determination of the resonant frequency of semicircular patch. Also, the radiation property of such patch is thoroughly investigated. Through comparisons are documented amongst the circular and semicircular patches. It is revealed that, the semicircular patch offers more better radiation performance compared to circular.

Second Harmonic Generation Confocal Microscopy of Collagen Type I from Rat Tendon Cryosections

PubMed Central

Theodossiou, Theodossis A.; Thrasivoulou, Christopher; Ekwobi, Chidi; Becker, David L.

2006-01-01

We performed second harmonic generation (SHG) imaging of collagen in rat-tendon cryosections, using femtosecond laser scanning confocal microscopy, both in backscattering and transmission geometries. SHG transmission images of collagen fibers were spatially resolved due to a coherent, directional SHG component. This effect was enhanced with the use of an index-matching fluid (ni = 1.52). The average SHG intensity oscillated with wavelength in the backscattered geometry (isotropic SHG component), whereas the spectral profile was consistent with quasi-phase-matching conditions in transmission geometry (forward propagating, coherent SHG component) around 440 nm (λp = 880 nm). Collagen type I from bovine Achilles tendon was imaged for SHG in the backscattered geometry and its first-order effective nonlinear coefficient was determined (\\documentclass[10pt]{article} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\pagestyle{empty} \\oddsidemargin -1.0in \\begin{document} \\begin{equation*}{\\vert}d_{{\\mathrm{eff}}}{\\vert}\\approx 0.085({\\pm}0.025){\\times}10^{-12}{\\mathrm{mV}}^{-1}\\end{equation*}\\end{document}) by comparison to samples of inorganic materials with known effective nonlinear coefficients (LiNbO3 and LiIO3). The SHG spectral response of collagen type I from bovine Achilles tendon matched that of the rat-tendon cryosections in backscattered geometry. Collagen types I, II, and VI powders (nonfibrous) did not show any detectable SHG, indicating a lack of noncentrosymmetric crystalline structure at the molecular level. The various stages of collagen thermal denaturation were investigated in rat-tendon cryosections using SHG and bright-field imaging. Thermal denaturation resulted in the gradual destruction of the SHG signal. PMID:17130233

Relationships between sliding behavior and internal geometry of laboratory fault zones and some creeping and locked strike-slip faults of California

USGS Publications Warehouse

Moore, Diane E.; Byerlee, J.

1992-01-01

Moore, D.E. and Byerlee, J., 1992. Relationships between sliding behavior and internal geometry of laboratory fault zones and some creeping and locked strike-slip faults of California. In: T. Mikumo, K. Aki, M. Ohnaka, L.J. Ruff and P.K.P. Spudich (Editors), Earthquake Source Physics and Earthquake Precursors. Tectonophysics, 211: 305-316. In order to relate fault geometries to sliding behavior, maps of recently active breaks within the Hayward fault of central California, which is characterized by fault creep, have been examined and compared to maps of the San Andreas fault. The patterns of recent breaks of the Hayward fault are consistent with those found within the creeping section of the San Andreas, and they appear to have plausible physical explanations in the findings of laboratory experiments. The distinguishing geometric features of the examined locked and creeping faults are: (1) P-type second-order traces predominate over R(Riedel)-type traces in creeping sections; and (2) R-type second-order traces make smaller angles to the local fault strike in creeping sections than they do in locked sections. Two different maps of the Hayward fault gave similar results, supporting the inference that the patterns identified are basic characteristics of the fault rather than artifacts of a particular mapping procedure. P shears predominate over R shears under laboratory conditions that allow dilation within the fault zone. In our own experiments, P-shear development was favored by the generation of excess pore-fluid pressures. We propose that creep in California faults also is the result of fluid overpressures that are maintained in a low-permeability gouge zone and that significantly lower effective stresses, thus helping to stabilize slip and producing high values of the ratio P/R. Small R-trace angles may also be an indicator of low effective stresses, but the evidence for this is not conclusive because other factors can also affect the size of the angles. ?? 1992.

Viscoelastic properties of dendrimers in the melt from nonequlibrium molecular dynamics

NASA Astrophysics Data System (ADS)

Bosko, Jaroslaw T.; Todd, B. D.; Sadus, Richard J.

2004-12-01

The viscoelastic properties of dendrimers of generation 1-4 are studied using nonequilibrium molecular dynamics. Flow properties of dendrimer melts under shear are compared to systems composed of linear chain polymers of the same molecular weight, and the influence of molecular architecture is discussed. Rheological material properties, such as the shear viscosity and normal stress coefficients, are calculated and compared for both systems. We also calculate and compare the microscopic properties of both linear chain and dendrimer molecules, such as their molecular alignment, order parameters and rotational velocities. We find that the highly symmetric shape of dendrimers and their highly constrained geometry allows for substantial differences in their material properties compared to traditional linear polymers of equivalent molecular weight.

A linguistic geometry for space applications

NASA Technical Reports Server (NTRS)

Stilman, Boris

1994-01-01

We develop a formal theory, the so-called Linguistic Geometry, in order to discover the inner properties of human expert heuristics, which were successful in a certain class of complex control systems, and apply them to different systems. This research relies on the formalization of search heuristics of high-skilled human experts which allow for the decomposition of complex system into the hierarchy of subsystems, and thus solve intractable problems reducing the search. The hierarchy of subsystems is represented as a hierarchy of formal attribute languages. This paper includes a formal survey of the Linguistic Geometry, and new example of a solution of optimization problem for the space robotic vehicles. This example includes actual generation of the hierarchy of languages, some details of trajectory generation and demonstrates the drastic reduction of search in comparison with conventional search algorithms.

Influence of intermolecular amide hydrogen bonding on the geometry, atomic charges, and spectral modes of acetanilide: An ab initio study

NASA Astrophysics Data System (ADS)

Binoy, J.; Prathima, N. B.; Murali Krishna, C.; Santhosh, C.; Hubert Joe, I.; Jayakumar, V. S.

2006-08-01

Acetanilide, a compound of pharmaceutical importance possessing pain-relieving properties due to its blocking the pulse dissipating along the nerve fiber, is subjected to vibrational spectral investigation using NIR FT Raman, FT-IR, and SERS. The geometry, Mulliken charges, and vibrational spectrum of acetanilide have been computed using the Hartree-Fock theory and density functional theory employing the 6-31G (d) basis set. To investigate the influence of intermolecular amide hydrogen bonding, the geometry, charge distribution, and vibrational spectrum of the acetanilide dimer have been computed at the HF/6-31G (d) level. The computed geometries reveal that the acetanilide molecule is planar, while twisting of the secondary amide group with respect to the phenyl ring is found upon hydrogen bonding. The trans isomerism and “amido” form of the secondary amide, hyperconjugation of the C=O group with the adjacent C-C bond, and donor-acceptor interaction have been investigated using computed geometry. The carbonyl stretching band position is found to be influenced by the tendency of the phenyl ring to withdraw nitrogen lone pair, intermolecular hydrogen bonding, conjugation, and hyperconjugation. A decrease in the NH and C=O bond orders and increase in the C-N bond orders due to donor-acceptor interaction can be observed in the vibrational spectra. The SERS spectral analysis reveals that the flat orientation of the molecule on the adsorption plane is preferred.

Assessing First- and Second-Order Equity for the Common-Item Nonequivalent Groups Design Using Multidimensional IRT

ERIC Educational Resources Information Center

Andrews, Benjamin James

2011-01-01

The equity properties can be used to assess the quality of an equating. The degree to which expected scores conditional on ability are similar between test forms is referred to as first-order equity. Second-order equity is the degree to which conditional standard errors of measurement are similar between test forms after equating. The purpose of…

Ultrastable gold substrates: Properties of a support for high-resolution electron cryomicroscopy of biological specimens

PubMed Central

Russo, Christopher J.; Passmore, Lori A.

2016-01-01

Electron cryomicroscopy (cryo-EM) allows structure determination of a wide range of biological molecules and specimens. All-gold supports improve cryo-EM images by reducing radiation-induced motion and image blurring. Here we compare the mechanical and electrical properties of all-gold supports to amorphous carbon foils. Gold supports are more conductive, and have suspended foils that are not compressed by differential contraction when cooled to liquid nitrogen temperatures. These measurements show how the choice of support material and geometry can reduce specimen movement by more than an order of magnitude during low-dose imaging. We provide methods for fabrication of all-gold supports and preparation of vitrified specimens. We also analyse illumination geometry for optimal collection of high resolution, low-dose data. Together, the support structures and methods herein can improve the resolution and quality of images from any electron cryomicroscope. PMID:26592474

The protonation of N2O reexamined - A case study on the reliability of various electron correlation methods for minima and transition states

NASA Technical Reports Server (NTRS)

Martin, J. M. L.; Lee, Timothy J.

1993-01-01

The protonation of N2O and the intramolecular proton transfer in N2OH(+) are studied using various basis sets and a variety of methods, including second-order many-body perturbation theory (MP2), singles and doubles coupled cluster (CCSD), the augmented coupled cluster (CCSD/T/), and complete active space self-consistent field (CASSCF) methods. For geometries, MP2 leads to serious errors even for HNNO(+); for the transition state, only CCSD/T/ produces a reliable geometry due to serious nondynamical correlation effects. The proton affinity at 298.15 K is estimated at 137.6 kcal/mol, in close agreement with recent experimental determinations of 137.3 +/- 1 kcal/mol.

Solution of second order supersymmetrical intertwining relations in Minkowski plane

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

Ioffe, M. V., E-mail: m.ioffe@spbu.ru; Kolevatova, E. V., E-mail: e.v.kolev@yandex.ru; Nishnianidze, D. N., E-mail: cutaisi@yahoo.com

2016-08-15

Supersymmetrical (SUSY) intertwining relations are generalized to the case of quantum Hamiltonians in Minkowski space. For intertwining operators (supercharges) of second order in derivatives, the intertwined Hamiltonians correspond to completely integrable systems with the symmetry operators of fourth order in momenta. In terms of components, the intertwining relations correspond to the system of nonlinear differential equations which are solvable with the simplest—constant—ansatzes for the “metric” matrix in second order part of the supercharges. The corresponding potentials are built explicitly both for diagonalizable and nondiagonalizable form of “metric” matrices, and their properties are discussed.

Analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductorlike polarizable continuum model calculation.

PubMed

Si, Dejun; Li, Hui

2011-10-14

The analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductorlike polarizable continuum model calculations are derived and implemented for spin-restricted closed shell (RMP2), Z-averaged spin-restricted open shell (ZAPT2), and spin-unrestricted open shell (UMP2) cases. Using these methods, the geometries of the S(0) ground state and the T(1) state of three nucleobase pairs (guanine-cytosine, adenine-thymine, and adenine-uracil) in the gas phase and aqueous solution phase are optimized. It is found that in both the gas phase and the aqueous solution phase the hydrogen bonds in the T(1) state pairs are weakened by ~1 kcal/mol as compared to those in the S(0) state pairs. © 2011 American Institute of Physics

Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl.

PubMed

Sebastian, S; Sundaraganesan, N; Karthikeiyan, B; Srinivasan, V

2011-02-01

The Fourier transform infrared (FT-IR) and FT-Raman of 4-methyl-2-cyanobiphenyl (4M2CBP) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge including atomic orbital (GIAO) method. The first order hyperpolarizability (β0) of this novel molecular system and related properties (β, α0 and Δα) of 4M2CBP are calculated using HF/6-311G(d,p) method on the finite-field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies (E2) confirms the occurrence of intramolecular charge transfer (ICT) within the molecule. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. Copyright © 2010 Elsevier B.V. All rights reserved.

Differential Geometry Applied To Least-Square Error Surface Approximations

NASA Astrophysics Data System (ADS)

Bolle, Ruud M.; Sabbah, Daniel

1987-08-01

This paper focuses on extraction of the parameters of individual surfaces from noisy depth maps. The basis for this are least-square error polynomial approximations to the range data and the curvature properties that can be computed from these approximations. The curvature properties are derived using the invariants of the Weingarten Map evaluated at the origin of local coordinate systems centered at the range points. The Weingarten Map is a well-known concept in differential geometry; a brief treatment of the differential geometry pertinent to surface curvature is given. We use the curvature properties for extracting certain surface parameters from the curvature properties of the approximations. Then we show that curvature properties alone are not enough to obtain all the parameters of the surfaces; higher order properties (information about change of curvature) are needed to obtain full parametric descriptions. This surface parameter estimation problem arises in the design of a vision system to recognize 3D objects whose surfaces are composed of planar patches and patches of quadrics of revolution. (Quadrics of revolution are quadrics that are surfaces of revolution.) A significant portion of man-made objects can be modeled using these surfaces. The actual process of recognition and parameter extraction is framed as a set of stacked parameter space transforms. The transforms are "stacked" in the sense that any one transform computes only a partial geometric description that forms the input to the next transform. Those who are interested in the organization and control of the recognition and parameter recognition process are referred to [Sabbah86], this paper briefly touches upon the organization, but concentrates mainly on geometrical aspects of the parameter extraction.

Effects of Mesh Irregularities on Accuracy of Finite-Volume Discretization Schemes

NASA Technical Reports Server (NTRS)

Diskin, Boris; Thomas, James L.

2012-01-01

The effects of mesh irregularities on accuracy of unstructured node-centered finite-volume discretizations are considered. The focus is on an edge-based approach that uses unweighted least-squares gradient reconstruction with a quadratic fit. For inviscid fluxes, the discretization is nominally third order accurate on general triangular meshes. For viscous fluxes, the scheme is an average-least-squares formulation that is nominally second order accurate and contrasted with a common Green-Gauss discretization scheme. Gradient errors, truncation errors, and discretization errors are separately studied according to a previously introduced comprehensive methodology. The methodology considers three classes of grids: isotropic grids in a rectangular geometry, anisotropic grids typical of adapted grids, and anisotropic grids over a curved surface typical of advancing layer grids. The meshes within the classes range from regular to extremely irregular including meshes with random perturbation of nodes. Recommendations are made concerning the discretization schemes that are expected to be least sensitive to mesh irregularities in applications to turbulent flows in complex geometries.

Smoothing and the second law

NASA Technical Reports Server (NTRS)

Merriam, Marshal L.

1987-01-01

The technique of obtaining second-order oscillation-free total -variation-diminishing (TVD), scalar difference schemes by adding a limited diffusive flux ('smoothing') to a second-order centered scheme is explored. It is shown that such schemes do not always converge to the correct physical answer. The approach presented here is to construct schemes that numerically satisfy the second law of thermodynamics on a cell-by-cell basis. Such schemes can only converge to the correct physical solution and in some cases can be shown to be TVD. An explicit scheme with this property and second-order spatial accuracy was found to have extremely restrictive time-step limitation. Switching to an implicit scheme removed the time-step limitation.

Periodic domain inversion in x-cut single-crystal lithium niobate thin film

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

Mackwitz, P., E-mail: peterm@mail.upb.de; Rüsing, M.; Berth, G.

2016-04-11

We report the fabrication of periodically poled domain patterns in x-cut lithium niobate thin-film. Here, thin films on insulator have drawn particular attention due to their intrinsic waveguiding properties offering high mode confinement and smaller devices compared to in-diffused waveguides in bulk material. In contrast to z-cut thin film lithium niobate, the x-cut geometry does not require back electrodes for poling. Further, the x-cut geometry grants direct access to the largest nonlinear and electro-optical tensor element, which overall promises smaller devices. The domain inversion was realized via electric field poling utilizing deposited aluminum top electrodes on a stack of LNmore » thin film/SiO{sub 2} layer/Bulk LN, which were patterned by optical lithography. The periodic domain inversion was verified by non-invasive confocal second harmonic microscopy. Our results show domain patterns in accordance to the electrode mask layout. The second harmonic signatures can be interpreted in terms of spatially, overlapping domain filaments which start their growth on the +z side.« less

Explosive bulk charge

DOEpatents

Miller, Jacob Lee

2015-04-21

An explosive bulk charge, including: a first contact surface configured to be selectively disposed substantially adjacent to a structure or material; a second end surface configured to selectively receive a detonator; and a curvilinear side surface joining the first contact surface and the second end surface. The first contact surface, the second end surface, and the curvilinear side surface form a bi-truncated hemispherical structure. The first contact surface, the second end surface, and the curvilinear side surface are formed from an explosive material. Optionally, the first contact surface and the second end surface each have a substantially circular shape. Optionally, the first contact surface and the second end surface consist of planar structures that are aligned substantially parallel or slightly tilted with respect to one another. The curvilinear side surface has one of a smooth curved geometry, an elliptical geometry, and a parabolic geometry.

Isometric Non-Rigid Shape-from-Motion with Riemannian Geometry Solved in Linear Time.

PubMed

Parashar, Shaifali; Pizarro, Daniel; Bartoli, Adrien

2017-10-06

We study Isometric Non-Rigid Shape-from-Motion (Iso-NRSfM): given multiple intrinsically calibrated monocular images, we want to reconstruct the time-varying 3D shape of a thin-shell object undergoing isometric deformations. We show that Iso-NRSfM is solvable from local warps, the inter-image geometric transformations. We propose a new theoretical framework based on the Riemmanian manifold to represent the unknown 3D surfaces as embeddings of the camera's retinal plane. This allows us to use the manifold's metric tensor and Christoffel Symbol (CS) fields. These are expressed in terms of the first and second order derivatives of the inverse-depth of the 3D surfaces, which are the unknowns for Iso-NRSfM. We prove that the metric tensor and the CS are related across images by simple rules depending only on the warps. This forms a set of important theoretical results. We show that current solvers cannot solve for the first and second order derivatives of the inverse-depth simultaneously. We thus propose an iterative solution in two steps. 1) We solve for the first order derivatives assuming that the second order derivatives are known. We initialise the second order derivatives to zero, which is an infinitesimal planarity assumption. We derive a system of two cubics in two variables for each image pair. The sum-of-squares of these polynomials is independent of the number of images and can be solved globally, forming a well-posed problem for N ≥ 3 images. 2) We solve for the second order derivatives by initialising the first order derivatives from the previous step. We solve a linear system of 4N-4 equations in three variables. We iterate until the first order derivatives converge. The solution for the first order derivatives gives the surfaces' normal fields which we integrate to recover the 3D surfaces. The proposed method outperforms existing work in terms of accuracy and computation cost on synthetic and real datasets.

Advancements in engineering turbulence modeling

NASA Technical Reports Server (NTRS)

Shih, T.-H.

1991-01-01

Some new developments in two-equation models and second order closure models are presented. Two-equation models (k-epsilon models) have been widely used in computational fluid dynamics (CFD) for engineering problems. Most of low-Reynolds number two-equation models contain some wall-distance damping functions to account for the effect of wall on turbulence. However, this often causes the confusion and difficulties in computing flows with complex geometry and also needs an ad hoc treatment near the separation and reattachment points. A set of modified two-equation models is proposed to remove the aforementioned shortcomings. The calculations using various two-equation models are compared with direct numerical simulations of channel flow and flat boundary layers. Development of a second order closure model is also discussed with emphasis on the modeling of pressure related correlation terms and dissipation rates in the second moment equations. All the existing models poorly predict the normal stresses near the wall and fail to predict the 3-D effect of mean flow on the turbulence (e.g. decrease in the shear stress caused by the cross flow in the boundary layer). The newly developed second order near-wall turbulence model is described and is capable of capturing the near-wall behavior of turbulence as well as the effect of 3-D mean flow on the turbulence.

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

PubMed Central

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

2018-01-01

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

Blood flow characteristics in the aortic arch

NASA Astrophysics Data System (ADS)

Prahl Wittberg, Lisa; van Wyk, Stevin; Mihaiescu, Mihai; Fuchs, Laszlo; Gutmark, Ephraim; Backeljauw, Philippe; Gutmark-Little, Iris

2012-11-01

The purpose with this study is to investigate the flow characteristics of blood in the aortic arch. Cardiovascular diseases are associated with specific locations in the arterial tree. Considering atherogenesis, it is claimed that the Wall Shear Stress (WSS) along with its temporal and spatial gradients play an important role in the development of the disease. The WSS is determined by the local flow characteristics, that in turn depends on the geometry as well as the rheological properties of blood. In this numerical work, the time dependent fluid flow during the entire cardiac cycle is fully resolved. The Quemada model is applied to account for the non-Newtonian properties of blood, an empirical model valid for different Red Blood Cell loading. Data obtained through Cardiac Magnetic Resonance Imaging have been used in order to reconstruct geometries of the the aortic arch. Here, three different geometries are studied out of which two display malformations that can be found in patients having the genetic disorder Turner's syndrome. The simulations show a highly complex flow with regions of secondary flow that is enhanced for the diseased aortas. The financial support from the Swedish Research Council (VR) and the Sweden-America Foundation is gratefully acknowledged.

Fast vortex oscillations in a ferrimagnetic disk near the angular momentum compensation point

NASA Astrophysics Data System (ADS)

Kim, Se Kwon; Tserkovnyak, Yaroslav

2017-07-01

We theoretically study the oscillatory dynamics of a vortex core in a ferrimagnetic disk near its angular momentum compensation point, where the spin density vanishes but the magnetization is finite. Due to the finite magnetostatic energy, a ferrimagnetic disk of suitable geometry can support a vortex as a ground state similar to a ferromagnetic disk. In the vicinity of the angular momentum compensation point, the dynamics of the vortex resemble those of an antiferromagnetic vortex, which is described by equations of motion analogous to Newton's second law for the motion of particles. Owing to the antiferromagnetic nature of the dynamics, the vortex oscillation frequency can be an order of magnitude larger than the frequency of a ferromagnetic vortex, amounting to tens of GHz in common transition-metal based alloys. We show that the frequency can be controlled either by applying an external field or by changing the temperature. In particular, the latter property allows us to detect the angular momentum compensation temperature, at which the lowest eigenfrequency attains its maximum, by performing ferromagnetic resonance measurements on the vortex disk. Our work proposes a ferrimagnetic vortex disk as a tunable source of fast magnetic oscillations and a useful platform to study the properties of ferrimagnets.

Passive, achromatic, nearly isochronous bending system

DOEpatents

Douglas, David R.; Yunn, Byung C.

2004-05-18

A particle beam bending system having a geometry that applies active bending only beyond the chord of the orbit for any momentum component. Using this bending configuration, all momentum components emerge dispersed in position only; all trajectories are parallel by construction. Combining a pair of such bends with reflective symmetry produces a bend cell that is, by construction, achromatic to all orders. By the particular choice of 45.degree. individual bends, a pair of such achromats can be used as the basis of a 180.degree. recirculation arc. Other rational fractions of a full 180.degree. bend serve equally well (e.g., 2 bends/cell.times.90.degree./bend.times.1 cell /arc; 2 bends/cell.times.30.degree./bend.times.3 cells/arc, etc), as do combinations of multiple bending numerologies (e.g., 2 bends/cell.times.22.5.degree./bend.times.2 cells+2 bends/cell.times.45.degree./bend.times.1 cell). By the choice of entry pole face rotation of the first magnet and exit pole face rotation of the second magnet (with a value to be determined from the particular beam stability requirements imposed by the choice of bending angle and beam properties to be used in any particular application), desirable focusing properties can be introduced and beam stability can be insured.

Theoretical investigations on the structure and properties of p-n-alkoxy benzoic acid based liquid crystals

NASA Astrophysics Data System (ADS)

Subhapriya, P.; Dhanapal, V.; Sadasivam, K.; Vijayanand, P. S.

2016-05-01

The present study focused on the structural conformations, alkoxy chain lengths and mesogenic properties of two mole of alkoxy benzoic acid(nOBA) and one mole of suberic acid (SA) hydrogen bonded (nOBASA) complexes (n=8 to 10) by density functional theory (DFT) calculations and the Fourier Transform Infrared (FT-IR) spectrum. The intermolecular hydrogen bond formation was confirmed by the optimized geometric bond lengths and bond angles obtained by computation. Using the natural bond orbital (NBO) analysis, the stability of the molecule arising from hyper conjugative interactions and charge delocalization has been analyzed. Results obtained shows that the charge in electron density (ED) in σ*and π* antibonding orbital and second order delocalization energies E(2) authorizes the occurrence of intermolecular charge transfer. The molecular electrostatic potential (MEP) surface map is plotted over the optimized geometry of the molecule to obtain the chemical reactivity of the molecule. From the local charge distributions, the mesomorphic behavior and the nematic phase stabilities for each of the molecule have been predicted. Finally the calculated result is applied to simulated infrared spectra of 8OBASA mesogens which shows good agreement with the observed spectra. The comparison of the theoretical results obtained with the experimental ones shows the reliability of this DFT method.

Density functional theory study of small X-doped Mg(n) (X = Fe, Co, Ni, n = 1-9) bimetallic clusters: equilibrium structures, stabilities, electronic and magnetic properties.

PubMed

Kong, Fanjie; Hu, Yanfei

2014-03-01

The geometries, stabilities, and electronic and magnetic properties of Mg(n) X (X = Fe, Co, Ni, n = 1-9) clusters were investigated systematically within the framework of the gradient-corrected density functional theory. The results show that the Mg(n)Fe, Mg(n)Co, and Mg(n)Ni clusters have similar geometric structures and that the X atom in Mg(n)X clusters prefers to be endohedrally doped. The average atomic binding energies, fragmentation energies, second-order differences in energy, and HOMO-LUMO gaps show that Mg₄X (X = Fe, Co, Ni) clusters possess relatively high stability. Natural population analysis was performed and the results showed that the 3s and 4s electrons always transfer to the 3d and 4p orbitals in the bonding atoms, and that electrons also transfer from the Mg atoms to the doped atoms (Fe, Co, Ni). In addition, the spin magnetic moments were analyzed and compared. Several clusters, such as Mg₁,₂,₃,₄,₅,₆,₈,₉Fe, Mg₁,₂,₄,₅,₆,₈,₉Co, and Mg₁,₂,₅,₆,₇,₉Ni, present high magnetic moments (4 μ(B), 3 μ(B), and 2 μ(B), respectively).

Surface Properties of a Hooked Steel Fiber and their Effects on the Fiber Pullout and Composite Cracking 1. Experimental Study

NASA Astrophysics Data System (ADS)

Zesers, A.; Krūmiņš, J.

2014-09-01

Concrete as a material is brittle, but adding short steel fibers to the matrix can significantly improve its mechanical properties. The chemical adhesion between concrete and steel is weak, and the fiber pullout properties are based on fiber geometry and frictional forces. Single-fiber pullout tests of steel fibers with toothed and smooth surfaces were performed in order to characterize the effects of fiber surface facture. The influence of fiber form, surface facture, and fiber orientation (relative to the pullout direction) on the fiber withdrawal resistance and the maximum pullout force were studied.

Percolation of networks with directed dependency links

NASA Astrophysics Data System (ADS)

Niu, Dunbiao; Yuan, Xin; Du, Minhui; Stanley, H. Eugene; Hu, Yanqing

2016-04-01

The self-consistent probabilistic approach has proven itself powerful in studying the percolation behavior of interdependent or multiplex networks without tracking the percolation process through each cascading step. In order to understand how directed dependency links impact criticality, we employ this approach to study the percolation properties of networks with both undirected connectivity links and directed dependency links. We find that when a random network with a given degree distribution undergoes a second-order phase transition, the critical point and the unstable regime surrounding the second-order phase transition regime are determined by the proportion of nodes that do not depend on any other nodes. Moreover, we also find that the triple point and the boundary between first- and second-order transitions are determined by the proportion of nodes that depend on no more than one node. This implies that it is maybe general for multiplex network systems, some important properties of phase transitions can be determined only by a few parameters. We illustrate our findings using Erdős-Rényi networks.

Multiwell fracturing experiments. [Nitrogen foam fracture treatment

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

Warpinski, N.

The objective of the Multiwell fracturing experiments is to test and develop the technology for the efficient stimulation of tight, lenticular gas sands. This requires basic understanding of: (1) fracture behavior and geometry in this complex lithologic environment, and (2) subsequent production into the created fracture. The intricate interplay of the hydraulic fracture with the lens geometry, the internal reservoir characteristics (fractures, reservoir breaks, etc.), the in situ stresses, and the mechanical defects (fracture, bedding, etc.) need to be defined in order to develop a successful stimulation program. The stimulation phase of the Multiwell Experiment is concerned with: (1) determiningmore » important rock/reservoir properties that influence or control fracture geometry and behavior, (2) designing fracture treatments to achieve a desired size and objectives, and (3) conducting post-treatment analyses to evaluate the effectiveness of the treatment. Background statement, project description, results and evaluation of future plans are presented. 5 refs., 2 figs., 2 tabs.« less

Prediction of nonlinear optical properties of organic materials. General theoretical considerations

NASA Technical Reports Server (NTRS)

Cardelino, B.; Moore, C.; Zutaut, S.

1993-01-01

The prediction of nonlinear optical properties of organic materials is geared to assist materials scientists in the selection of good candidate molecules. A brief summary of the quantum mechanical methods used for estimating hyperpolarizabilities will be presented. The advantages and limitations of each technique will be discussed. Particular attention will be given to the finite-field method for calculating first and second order hyperpolarizabilities, since this method is better suited for large molecules. Corrections for dynamic fields and bulk effects will be discussed in detail, focusing on solvent effects, conformational isomerization, core effects, dispersion, and hydrogen bonding. Several results will be compared with data obtained from third-harmonic-generation (THG) and dc-induced second harmonic generation (EFISH) measurements. These comparisons will demonstrate the qualitative ability of the method to predict the relative strengths of hyperpolarizabilities of a class of compounds. The future application of molecular mechanics, as well as other techniques, in the study of bulk properties and solid state defects will be addressed. The relationship between large values for nonlinear optical properties and large conjugation lengths is well known, and is particularly important for third-order processes. For this reason, the materials with the largest observed nonresonant third-order properties are conjugated polymers. An example of this type of polymer is polydiacetylene. One of the problems in dealing with polydiacetylene is that substituents which may enhance its nonlinear properties may ultimately prevent it from polymerizing. A model which attempts to predict the likelihood of solid-state polymerization is considered, along with the implications of the assumptions that are used. Calculations of the third-order optical properties and their relationship to first-order properties and energy gaps will be discussed. The relationship between monomeric and polymeric third-order optical properties will also be considered.

Characterization of Viscoelastic Materials Through an Active Mixer by Direct-Ink Writing

NASA Astrophysics Data System (ADS)

Drake, Eric

The goal of this thesis is two-fold: First, to determine mixing effectiveness of an active mixer attachment to a three-dimensional (3D) printer by characterizing actively-mixed, three-dimensionally printed silicone elastomers. Second, to understand mechanical properties of a printed lattice structure with varying geometry and composition. Ober et al defines mixing effectiveness as a measureable quantity characterized by two key variables: (i) a dimensionless impeller parameter (O ) that depends on mixer geometry as well as Peclet number (Pe) and (ii) a coefficient of variation (COV) that describes the mixer effectiveness based upon image intensity. The first objective utilizes tungsten tracer particles distributed throughout a batch of Dow Corning SE1700 (two parts silicone) - ink "A". Ink "B" is made from pure SE1700. Using the in-site active mixer, both ink "A" and "B" coalesce to form a hybrid ink just before extrusion. Two samples of varying mixer speeds and composition ratios are printed and analyzed by microcomputed tomography (MicroCT). A continuous stirred tank reactor (CSTR) model is applied to better understand mixing behavior. Results are then compared with computer models to verify the hypothesis. Data suggests good mixing for the sample with higher impeller speed. A Radial Distrubtion Function (RDF) macro is used to provide further qualitative analysis of mixing efficiency. The second objective of this thesis utilized three-dimensionally printed samples of varying geometry and composition to ascertain mechanical properties. Samples were printed using SE1700 provided by Lawrence Livermore National Laboratory with a face-centered tetragonal (FCT) structure. Hardness testing is conducted using a Shore OO durometer guided by a computer-controlled, three-axis translation stage to provide precise movements. Data is collected across an 'x-y' plane of the specimen. To explain the data, a simply supported beam model is applied to a single unit cell which yields basic structural behavior per cell. Characterizing the sample as a whole requires a more rigorous approach and non-trivial complexities due to varying geometries and compositions exist. The data demonstrates a uniform change in hardness as a function of position. Additionally, the data indicates periodicities in the lattice structure.

Superconductivity in the Penson-Kolb Model on a Triangular Lattice

NASA Astrophysics Data System (ADS)

Ptok, A.; Mierzejewski, M.

2008-07-01

We investigate properties of the two-dimensional Penson-Kolb model with repulsive pair hopping interaction. In the case of a bipartite square lattice this interaction may lead to the η-type pairing, when the phase of superconducting order parameter changes from one lattice site to the neighboring one. We show that this interaction may be responsible for the onset of superconductivity also for a triangular lattice. We discuss the spatial dependence of the superconducting order parameter and demonstrate that the total momentum of the paired electrons is determined by the lattice geometry.

Synthesis, Spectroscopic, and Antimicrobial Studies on Bivalent Nickel and Copper Complexes of Bis(thiosemicrbazone)

PubMed Central

Chandra, Sulekh; Raizada, Smriti; Tyagi, Monika; Gautam, Archana

2007-01-01

A series of metal complexes of Cu(II) and Ni(II) having the general composition [M(L)X2] with benzil bis(thiosemicarbazone) has been prepared and characterized by element chemical analysis, molar conductance, magnetic susceptibility measurements, and spectral (electronic, IR, EPR, mass) studies. The IR spectral data suggest the involvement of sulphur and azomethane nitrogen in coordination to the central metal ion. On the basis of spectral studies, an octahedral geometry has been assigned for Ni(II) complexes but a tetragonal geometry for Cu(II) complexes. The free ligand and its metal complexes have been tested in vitro against a number of microorganisms in order to assess their antimicrobial properties. PMID:18273385

Impulsively Generated Wave Trains in Coronal Structures. II. Effects of Transverse Structuring on Sausage Waves in Pressurelesss Slabs

NASA Astrophysics Data System (ADS)

Li, Bo; Guo, Ming-Zhe; Yu, Hui; Chen, Shao-Xia

2018-03-01

Impulsively generated sausage wave trains in coronal structures are important for interpreting a substantial number of observations of quasi-periodic signals with quasi-periods of order seconds. We have previously shown that the Morlet spectra of these wave trains in coronal tubes depend crucially on the dispersive properties of trapped sausage waves, the existence of cutoff axial wavenumbers, and the monotonicity of the dependence of the axial group speed on the axial wavenumber in particular. This study examines the difference a slab geometry may introduce, for which purpose we conduct a comprehensive eigenmode analysis, both analytically and numerically, on trapped sausage modes in coronal slabs with a considerable number of density profiles. For the profile descriptions examined, coronal slabs can trap sausage waves with longer axial wavelengths, and the group speed approaches the internal Alfvén speed more rapidly at large wavenumbers in the cylindrical case. However, common to both geometries, cutoff wavenumbers exist only when the density profile falls sufficiently rapidly at distances far from coronal structures. Likewise, the monotonicity of the group speed curves depends critically on the profile steepness right at the structure axis. Furthermore, the Morlet spectra of the wave trains are shaped by the group speed curves for coronal slabs and tubes alike. Consequently, we conclude that these spectra have the potential for inferring the subresolution density structuring inside coronal structures, although their detection requires an instrumental cadence of better than ∼1 s.

Second order finite-difference ghost-point multigrid methods for elliptic problems with discontinuous coefficients on an arbitrary interface

NASA Astrophysics Data System (ADS)

Coco, Armando; Russo, Giovanni

2018-05-01

In this paper we propose a second-order accurate numerical method to solve elliptic problems with discontinuous coefficients (with general non-homogeneous jumps in the solution and its gradient) in 2D and 3D. The method consists of a finite-difference method on a Cartesian grid in which complex geometries (boundaries and interfaces) are embedded, and is second order accurate in the solution and the gradient itself. In order to avoid the drop in accuracy caused by the discontinuity of the coefficients across the interface, two numerical values are assigned on grid points that are close to the interface: a real value, that represents the numerical solution on that grid point, and a ghost value, that represents the numerical solution extrapolated from the other side of the interface, obtained by enforcing the assigned non-homogeneous jump conditions on the solution and its flux. The method is also extended to the case of matrix coefficient. The linear system arising from the discretization is solved by an efficient multigrid approach. Unlike the 1D case, grid points are not necessarily aligned with the normal derivative and therefore suitable stencils must be chosen to discretize interface conditions in order to achieve second order accuracy in the solution and its gradient. A proper treatment of the interface conditions will allow the multigrid to attain the optimal convergence factor, comparable with the one obtained by Local Fourier Analysis for rectangular domains. The method is robust enough to handle large jump in the coefficients: order of accuracy, monotonicity of the errors and good convergence factor are maintained by the scheme.

Complex Chern-Simons from M5-branes on the squashed three-sphere

NASA Astrophysics Data System (ADS)

Córdova, Clay; Jafferis, Daniel L.

2017-11-01

We derive an equivalence between the (2,0) superconformal M5-brane field theory dimensionally reduced on a squashed three-sphere, and Chern-Simons theory with complex gauge group. In the reduction, the massless fermions obtain an action which is second order in derivatives and are reinterpreted as ghosts for gauge fixing the emergent non-compact gauge symmetry. A squashing parameter in the geometry controls the imaginary part of the complex Chern-Simons level.

Smoothing and the second law

NASA Technical Reports Server (NTRS)

Merriam, Marshal L.

1986-01-01

The technique of obtaining second order, oscillation free, total variation diminishing (TVD), scalar difference schemes by adding a limited diffusion flux (smoothing) to a second order centered scheme is explored. It is shown that such schemes do not always converge to the correct physical answer. The approach presented here is to construct schemes that numerically satisfy the second law of thermodynamics on a cell by cell basis. Such schemes can only converge to the correct physical solution and in some cases can be shown to be TVD. An explicit scheme with this property and second order spatial accuracy was found to have an extremely restrictive time step limitation (Delta t less than Delta x squared). Switching to an implicit scheme removed the time step limitation.

Implicit time-marching solution of the Navier-Stokes equations for thrust reversing and thrust vectoring nozzle flows

NASA Technical Reports Server (NTRS)

Imlay, S. T.

1986-01-01

An implicit finite volume method is investigated for the solution of the compressible Navier-Stokes equations for flows within thrust reversing and thrust vectoring nozzles. Thrust reversing nozzles typically have sharp corners, and the rapid expansion and large turning angles near these corners are shown to cause unacceptable time step restrictions when conventional approximate factorization methods are used. In this investigation these limitations are overcome by using second-order upwind differencing and line Gauss-Siedel relaxation. This method is implemented with a zonal mesh so that flows through complex nozzle geometries may be efficiently calculated. Results are presented for five nozzle configurations including two with time varying geometries. Three cases are compared with available experimental data and the results are generally acceptable.

Quantum mechanical energy-based screening of combinatorially generated library of tautomers. TauTGen: a tautomer generator program.

PubMed

Harańczyk, Maciej; Gutowski, Maciej

2007-01-01

We describe a procedure of finding low-energy tautomers of a molecule. The procedure consists of (i) combinatorial generation of a library of tautomers, (ii) screening based on the results of geometry optimization of initial structures performed at the density functional level of theory, and (iii) final refinement of geometry for the top hits at the second-order Möller-Plesset level of theory followed by single-point energy calculations at the coupled cluster level of theory with single, double, and perturbative triple excitations. The library of initial structures of various tautomers is generated with TauTGen, a tautomer generator program. The procedure proved to be successful for these molecular systems for which common chemical knowledge had not been sufficient to predict the most stable structures.

Bonded orthotropic strips with cracks

NASA Technical Reports Server (NTRS)

Delale, F.; Erdogan, F.

1978-01-01

The elastostatic problem for a nonhomogeneous plane which consists of two sets of periodically arranged dissimilar orthotropic strips is considered. First, the problem of cracks fully imbedded into the homogeneous strips is considered. Then, the singular behavior of the stresses for two special crack geometries is studied in some detail. The first is the case of a broken laminate in which the crack tips touch the interfaces. The second is the case of cracks crossing the interfaces. A number of numerical examples are worked out in order to separate the primary material parameters influencing the stress intensity factors and the powers of stress singularity, and to determine the trends regarding the influence of the secondary parameters. Finally, some numerical results are given for the stress intensity factors in certain basic crack geometries and for typical material combinations.

Ultrafast Plasmonic Control of Second Harmonic Generation

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

Davidson, Roderick B.; Yanchenko, Anna; Ziegler, Jed I.

Efficient frequency conversion techniques are crucial to the development of plasmonic metasurfaces for information processing and signal modulation. In principle, nanoscale electric-field confinement in nonlinear materials enables higher harmonic conversion efficiencies per unit volume than those attainable in bulk materials. Here we demonstrate efficient second-harmonic generation (SHG) in a serrated nanogap plasmonic geometry that generates steep electric field gradients on a dielectric metasurface. An ultrafast control pulse is used to control plasmon-induced electric fields in a thin-film material with inversion symmetry that, without plasmonic enhancement, does not exhibit an even-order nonlinear optical response. The temporal evolution of the plasmonic near-fieldmore » is characterized with ~100 as resolution using a novel nonlinear interferometric technique. The serrated nanogap is a unique platform in which to investigate optically controlled, plasmonically enhanced harmonic generation in dielectric materials on an ultrafast time scale. Lastly, this metamaterial geometry can also be readily extended to all-optical control of other nonlinear phenomena, such as four-wave mixing and sum- and difference-frequency generation, in a wide variety of dielectric materials.« less

Ultrafast Plasmonic Control of Second Harmonic Generation

DOE PAGES

Davidson, Roderick B.; Yanchenko, Anna; Ziegler, Jed I.; ...

2016-06-01

Efficient frequency conversion techniques are crucial to the development of plasmonic metasurfaces for information processing and signal modulation. In principle, nanoscale electric-field confinement in nonlinear materials enables higher harmonic conversion efficiencies per unit volume than those attainable in bulk materials. Here we demonstrate efficient second-harmonic generation (SHG) in a serrated nanogap plasmonic geometry that generates steep electric field gradients on a dielectric metasurface. An ultrafast control pulse is used to control plasmon-induced electric fields in a thin-film material with inversion symmetry that, without plasmonic enhancement, does not exhibit an even-order nonlinear optical response. The temporal evolution of the plasmonic near-fieldmore » is characterized with ~100 as resolution using a novel nonlinear interferometric technique. The serrated nanogap is a unique platform in which to investigate optically controlled, plasmonically enhanced harmonic generation in dielectric materials on an ultrafast time scale. Lastly, this metamaterial geometry can also be readily extended to all-optical control of other nonlinear phenomena, such as four-wave mixing and sum- and difference-frequency generation, in a wide variety of dielectric materials.« less

Invariant classification of second-order conformally flat superintegrable systems

NASA Astrophysics Data System (ADS)

Capel, J. J.; Kress, J. M.

2014-12-01

In this paper we continue the work of Kalnins et al in classifying all second-order conformally-superintegrable (Laplace-type) systems over conformally flat spaces, using tools from algebraic geometry and classical invariant theory. The results obtained show, through Stäckel equivalence, that the list of known nondegenerate superintegrable systems over three-dimensional conformally flat spaces is complete. In particular, a seven-dimensional manifold is determined such that each point corresponds to a conformal class of superintegrable systems. This manifold is foliated by the nonlinear action of the conformal group in three dimensions. Two systems lie in the same conformal class if and only if they lie in the same leaf of the foliation. This foliation is explicitly described using algebraic varieties formed from representations of the conformal group. The proof of these results rely heavily on Gröbner basis calculations using the computer algebra software packages Maple and Singular.

Chemical bond imaging using higher eigenmodes of tuning fork sensors in atomic force microscopy

NASA Astrophysics Data System (ADS)

Ebeling, Daniel; Zhong, Qigang; Ahles, Sebastian; Chi, Lifeng; Wegner, Hermann A.; Schirmeisen, André

2017-05-01

We demonstrate the ability of resolving the chemical structure of single organic molecules using non-contact atomic force microscopy with higher normal eigenmodes of quartz tuning fork sensors. In order to achieve submolecular resolution, CO-functionalized tips at low temperatures are used. The tuning fork sensors are operated in ultrahigh vacuum in the frequency modulation mode by exciting either their first or second eigenmode. Despite the high effective spring constant of the second eigenmode (on the order of several tens of kN/m), the force sensitivity is sufficiently high to achieve atomic resolution above the organic molecules. This is observed for two different tuning fork sensors with different tip geometries (small tip vs. large tip). These results represent an important step towards resolving the chemical structure of single molecules with multifrequency atomic force microscopy techniques where two or more eigenmodes are driven simultaneously.

Blade Assessment for Ice Impact (BLASIM). User's manual, version 1.0

NASA Technical Reports Server (NTRS)

Reddy, E. S.; Abumeri, G. H.

1993-01-01

The Blade Assessment Ice Impact (BLASIM) computer code can analyze solid, hollow, composite, and super hybrid blades. The solid blade is made up of a single material where hollow, composite, and super hybrid blades are constructed with prescribed composite layup. The properties of a composite blade can be specified by inputting one of two options: (1) individual ply properties, or (2) fiber/matrix combinations. When the second option is selected, BLASIM utilizes ICAN (Integrated Composite ANalyzer) to generate the temperature/moisture dependent ply properties of the composite blade. Two types of geometry input can be given: airfoil coordinates or NASTRAN type finite element model. These features increase the flexibility of the program. The user's manual provides sample cases to facilitate efficient use of the code while gaining familiarity.

Reconstruction of Human Monte Carlo Geometry from Segmented Images

NASA Astrophysics Data System (ADS)

Zhao, Kai; Cheng, Mengyun; Fan, Yanchang; Wang, Wen; Long, Pengcheng; Wu, Yican

2014-06-01

Human computational phantoms have been used extensively for scientific experimental analysis and experimental simulation. This article presented a method for human geometry reconstruction from a series of segmented images of a Chinese visible human dataset. The phantom geometry could actually describe detailed structure of an organ and could be converted into the input file of the Monte Carlo codes for dose calculation. A whole-body computational phantom of Chinese adult female has been established by FDS Team which is named Rad-HUMAN with about 28.8 billion voxel number. For being processed conveniently, different organs on images were segmented with different RGB colors and the voxels were assigned with positions of the dataset. For refinement, the positions were first sampled. Secondly, the large sums of voxels inside the organ were three-dimensional adjacent, however, there were not thoroughly mergence methods to reduce the cell amounts for the description of the organ. In this study, the voxels on the organ surface were taken into consideration of the mergence which could produce fewer cells for the organs. At the same time, an indexed based sorting algorithm was put forward for enhancing the mergence speed. Finally, the Rad-HUMAN which included a total of 46 organs and tissues was described by the cuboids into the Monte Carlo Monte Carlo Geometry for the simulation. The Monte Carlo geometry was constructed directly from the segmented images and the voxels was merged exhaustively. Each organ geometry model was constructed without ambiguity and self-crossing, its geometry information could represent the accuracy appearance and precise interior structure of the organs. The constructed geometry largely retaining the original shape of organs could easily be described into different Monte Carlo codes input file such as MCNP. Its universal property was testified and high-performance was experimentally verified

Economical and accurate protocol for calculating hydrogen-bond-acceptor strengths.

PubMed

El Kerdawy, Ahmed; Tautermann, Christofer S; Clark, Timothy; Fox, Thomas

2013-12-23

A series of density functional/basis set combinations and second-order Møller-Plesset calculations have been used to test their ability to reproduce the trends observed experimentally for the strengths of hydrogen-bond acceptors in order to identify computationally efficient techniques for routine use in the computational drug-design process. The effects of functionals, basis sets, counterpoise corrections, and constraints on the optimized geometries were tested and analyzed, and recommendations (M06-2X/cc-pVDZ and X3LYP/cc-pVDZ with single-point counterpoise corrections or X3LYP/aug-cc-pVDZ without counterpoise) were made for suitable moderately high-throughput techniques.

A mechanistic model (BCC-PSSICO) to predict changes in the hydraulic properties for bio-amended variably saturated soils

NASA Astrophysics Data System (ADS)

Carles Brangarí, Albert; Sanchez-Vila, Xavier; Freixa, Anna; M. Romaní, Anna; Rubol, Simonetta; Fernà ndez-Garcia, Daniel

2017-01-01

The accumulation of biofilms in porous media is likely to influence the overall hydraulic properties and, consequently, a sound understanding of the process is required for the proper design and management of many technological applications. In order to bring some light into this phenomenon we present a mechanistic model to study the variably saturated hydraulic properties of bio-amended soils. Special emphasis is laid on the distribution of phases at pore-scale and the mechanisms to retain and let water flow through, providing valuable insights into phenomena behind bioclogging. Our approach consists in modeling the porous media as an ensemble of capillary tubes, obtained from the biofilm-free water retention curve. This methodology is extended by the incorporation of a biofilm composed of bacterial cells and extracellular polymeric substances (EPS). Moreover, such a microbial consortium displays a channeled geometry that shrinks/swells with suction. Analytical equations for the volumetric water content and the relative permeability can then be derived by assuming that biomass reshapes the pore space following specific geometrical patterns. The model is discussed by using data from laboratory studies and other approaches already existing in the literature. It can reproduce (i) displacements of the retention curve toward higher saturations and (ii) permeability reductions of distinct orders of magnitude. Our findings also illustrate how even very small amounts of biofilm may lead to significant changes in the hydraulic properties. We, therefore, state the importance of accounting for the hydraulic characteristics of biofilms and for a complex/more realistic geometry of colonies at the pore-scale.

Influence of adhesion and friction on the geometry of packings of spherical particles

NASA Astrophysics Data System (ADS)

Martin, C. L.; Bordia, R. K.

2008-03-01

We study the effect of both adhesion and friction on the geometry of monosized packings of spheres by means of discrete element simulations. We use elastic properties that are characteristic of materials typically used for particulate processing (Young’s modulus in the range 20-200 GPa). The geometrical features, both global and local, of the packings are studied using a variety of approaches in order to investigate their ability to quantify the effect of adhesion and/or friction. We show that both adhesion and friction interaction decrease the packing fraction. The very localized ordering that adhesion triggers is particularly investigated by use of the radial distribution function, the ordering parameter Q6 , and four triclinic cells that allow a description of the microstructure at the local level. We show that the probability of occurrence of these triclinic cells is approximately proportional to their degree of freedom when neither adhesion nor friction plays a role. We find that the introduction of adhesive interactions increases the probability of occurrence of those cells that have the lowest degree of freedom.

Issues on 3D noncommutative electromagnetic duality

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

Rodrigues, Davi C.; Wotzasek, Clovis

We extend the ordinary 3D electromagnetic duality to the noncommutative (NC) space-time through a Seiberg-Witten map to second order in the noncommutativity parameter {theta}, defining a new scalar field model. There are similarities with the 4D NC duality; these are exploited to clarify properties of both cases. Up to second order in {theta}, we find that duality interchanges the 2-form {theta} with its 1-form Hodge dual *{theta} times the gauge coupling constant, i.e., {theta}{yields}*{theta}g{sup 2} (similar to the 4D NC electromagnetic duality). We directly prove that this property is false in the third order expansion in both 3D and 4Dmore » space-times, unless the slowly varying fields limit is imposed. Outside this limit, starting from the third order expansion, {theta} cannot be rescaled to attain an S-duality. In addition to possible applications on effective models, the 3D space-time is useful for studying general properties of NC theories. In particular, in this dimension, we deduce an expression that significantly simplifies the Seiberg-Witten mapped Lagrangian to all orders in {theta}.« less

Investigation of magnetic and magneto-transport properties of ferromagnetic-charge ordered core-shell nanostructures

NASA Astrophysics Data System (ADS)

Das, Kalipada

2017-10-01

In our present study, we address in detail the magnetic and magneto-transport properties of ferromagnetic-charge ordered core-shell nanostructures. In these core-shell nanostructures, well-known half metallic La0.67Sr0.33MnO3 nanoparticles (average particle size, ˜20 nm) are wrapped by the charge ordered antiferromagnetic Pr0.67Ca0.33MnO3 (PCMO) matrix. The intrinsic properties of PCMO markedly modify it into such a core-shell form. The robustness of the PCMO matrix becomes fragile and melts at an external magnetic field (H) of ˜20 kOe. The analysis of magneto-transport data indicates the systematic reduction of the electron-electron and electron-magnon interactions in the presence of an external magnetic field in these nanostructures. The pronounced training effect appears in this phase separated compound, which was analyzed by considering the second order tunneling through the grain boundaries of the nanostructures. Additionally, the analysis of low field magnetoconductance data supports the second order tunneling and shows the close value of the universal limit (˜1.33).

Incorporation of New Benzofulvene Derivatives Into Polymers to Give New NLO Materials

NASA Technical Reports Server (NTRS)

Bowens, Andrea D.; Bu, Xiu; Mintz, Eric A.; Zhang, Yue

1996-01-01

The need for fast electro-optic switches and modulators for optical communication, and laser frequency conversion has created a demand for new second-order non-linear optical materials. One approach to produce such materials is to align chromophores with large molecular hyperpolarizabilities in polymers. Recently fulvenes and benzofulvenes which contain electron donating groups have been shown to exhibit large second-order non-linear optical properties. The resonance structures shown below suggest that intramolecular charge transfer (ICT) should be favorable in omega - (hydroxyphenyl)benzofulvenes and even more favorable in omega-omega - (phenoxy)benzofulvenes because of the enhanced donor properties of the O group. This ICT should lead to enormously enhanced second-order hyperpolarizability. We have prepared all three new omega - (hydroxyphenyl)benzofulvenes by the condensation of indene with the appropriate hydroxyaryl aldehyde in MeOH or MeOH/H2O under base catalysis. In a similar fashion we have prepared substituted benzofulvenes with multipal donor groups. Preliminary studies show that some of our benzofulvene derivatives exhibit second order harmonic generation (SHG). Measurements were carried out by preparing host-guest polymers. The results of our work on benzofulvene derivatives in host-guest polymers when covalently bonded in the polymer will be described.

Orienteering in Knowledge Spaces: The Hyperbolic Geometry of Wikipedia Mathematics

PubMed Central

Leibon, Gregory; Rockmore, Daniel N.

2013-01-01

In this paper we show how the coupling of the notion of a network with directions with the adaptation of the four-point probe from materials testing gives rise to a natural geometry on such networks. This four-point probe geometry shares many of the properties of hyperbolic geometry wherein the network directions take the place of the sphere at infinity, enabling a navigation of the network in terms of pairs of directions: the geodesic through a pair of points is oriented from one direction to another direction, the pair of which are uniquely determined. We illustrate this in the interesting example of the pages of Wikipedia devoted to Mathematics, or “The MathWiki.” The applicability of these ideas extends beyond Wikipedia to provide a natural framework for visual search and to prescribe a natural mode of navigation for any kind of “knowledge space” in which higher order concepts aggregate various instances of information. Other examples would include genre or author organization of cultural objects such as books, movies, documents or even merchandise in an online store. PMID:23844017

Orienteering in knowledge spaces: the hyperbolic geometry of Wikipedia Mathematics.

PubMed

Leibon, Gregory; Rockmore, Daniel N

2013-01-01

In this paper we show how the coupling of the notion of a network with directions with the adaptation of the four-point probe from materials testing gives rise to a natural geometry on such networks. This four-point probe geometry shares many of the properties of hyperbolic geometry wherein the network directions take the place of the sphere at infinity, enabling a navigation of the network in terms of pairs of directions: the geodesic through a pair of points is oriented from one direction to another direction, the pair of which are uniquely determined. We illustrate this in the interesting example of the pages of Wikipedia devoted to Mathematics, or "The MathWiki." The applicability of these ideas extends beyond Wikipedia to provide a natural framework for visual search and to prescribe a natural mode of navigation for any kind of "knowledge space" in which higher order concepts aggregate various instances of information. Other examples would include genre or author organization of cultural objects such as books, movies, documents or even merchandise in an online store.

A comparative study of the structures and electronic properties of graphene fragments: A DFT and MP2 survey

NASA Astrophysics Data System (ADS)

de Carvalho, E. F. V.; Lopez-Castillo, A.; Roberto-Neto, O.

2018-01-01

Graphene can be viewed as sheet of benzene rings fused together forming a variety of structures including the trioxotriangulenes (TOTs) which is a class of organic molecules with electro-active properties. In order to clarify such properties, structures and electronic properties of the graphene fragments phenalenyl, triangulene, 6-oxophenalenoxyl, and X3TOT (X = H, F, Cl) are computed. Validation of the methodologies are carried out using the density functionals B3LYP, M06-2X, B2PLYP-D, and the MP2 theory, giving equilibrium geometries of benzene, naphthalene, and anthracene with mean unsigned error (MUE) of only 0.003, 0.007, 0.004, and 0.007 Å, respectively in relation to experiment.

The crustal structure of the north-eastern Gulf of Aden continental margin: insights from wide-angle seismic data

NASA Astrophysics Data System (ADS)

Watremez, L.; Leroy, S.; Rouzo, S.; D'Acremont, E.; Unternehr, P.; Ebinger, C.; Lucazeau, F.; Al-Lazki, A.

2011-02-01

The wide-angle seismic (WAS) and gravity data of the Encens survey allow us to determine the deep crustal structure of the north-eastern Gulf of Aden non-volcanic passive margin. The Gulf of Aden is a young oceanic basin that began to open at least 17.6 Ma ago. Its current geometry shows first- and second-order segmentation: our study focusses on the Ashawq-Salalah second-order segment, between Alula-Fartak and Socotra-Hadbeen fracture zones. Modelling of the WAS and gravity data (three profiles across and three along the margin) gives insights into the first- and second-order structures. (1) Continental thinning is abrupt (15-20 km thinning across 50-100 km distance). It is accommodated by several tilted blocks. (2) The ocean-continent transition (OCT) is narrow (15 km wide). The velocity modelling provides indications on its geometry: oceanic-type upper-crust (4.5 km s-1) and continental-type lower crust (>6.5 km s-1). (3) The thickness of the oceanic crust decreases from West (10 km) to the East (5.5 km). This pattern is probably linked to a variation of magma supply along the nascent slow-spreading ridge axis. (4) A 5 km thick intermediate velocity body (7.6 to 7.8 km s-1) exists at the crust-mantle interface below the thinned margin, the OCT and the oceanic crust. We interpret it as an underplated mafic body, or partly intruded mafic material emplaced during a `post-rift' event, according to the presence of a young volcano evidenced by heat-flow measurement (Encens-Flux survey) and multichannel seismic reflection (Encens survey). We propose that the non-volcanic passive margin is affected by post-rift volcanism suggesting that post-rift melting anomalies may influence the late evolution of non-volcanic passive margins.

Laser Beam Shaping

NASA Astrophysics Data System (ADS)

Aït-Ameur, Kamel; Passilly, Nicolas; de Saint Denis, R.; Fromager, Michaël

2008-09-01

We consider the promising properties of very simple Diffractive Optical Elements (DOE) for reshaping the intensity profile of a laser beam. The first type of DOE that we have considered is a phase aperture which consists in a transparent plate with a circular relief introducing a π phase shift in the central region of the incident beam. The phase aperture is able to convert a Gaussian beam into a super-Gaussian, a ring-shaped or a doughnut profile. The second DOE that has been considered is an adjustable axicon able to transform a Gaussian laser beam into a dark hollow beam or a Bessel-Gauss beam. The desired conical geometry is obtained from a deformable mirror formed by a 2 inches, 0.25mm thick silicon wafer supported by a standard 2 inches optical mount. To achieve the adequate deformation a small metallic ball pushes the back of the mirror wafer. The realized shape is monitored with a Shack-Hartmann wave-front sensor and it is shown that conical shape cannot be achieved. Nevertheless, recorded wave fronts exhibit important third order spherical aberration able to achieve beam profile transformation as conical lenses.

Study on laser welding of austenitic stainless steel by varying incident angle of pulsed laser beam

NASA Astrophysics Data System (ADS)

Kumar, Nikhil; Mukherjee, Manidipto; Bandyopadhyay, Asish

2017-09-01

In the present work, AISI 304 stainless steel sheets are laser welded in butt joint configuration using a robotic control 600 W pulsed Nd:YAG laser system. The objective of the work is of twofold. Firstly, the study aims to find out the effect of incident angle on the weld pool geometry, microstructure and tensile property of the welded joints. Secondly, a set of experiments are conducted, according to response surface design, to investigate the effects of process parameters, namely, incident angle of laser beam, laser power and welding speed, on ultimate tensile strength by developing a second order polynomial equation. Study with three different incident angle of laser beam 89.7 deg, 85.5 deg and 83 deg has been presented in this work. It is observed that the weld pool geometry has been significantly altered with the deviation in incident angle. The weld pool shape at the top surface has been altered from semispherical or nearly spherical shape to tear drop shape with decrease in incident angle. Simultaneously, planer, fine columnar dendritic and coarse columnar dendritic structures have been observed at 89.7 deg, 85.5 deg and 83 deg incident angle respectively. Weld metals with 85.5 deg incident angle has higher fraction of carbide and δ-ferrite precipitation in the austenitic matrix compared to other weld conditions. Hence, weld metal of 85.5 deg incident angle achieved higher micro-hardness of ∼280 HV and tensile strength of 579.26 MPa followed by 89.7 deg and 83 deg incident angle welds. Furthermore, the predicted maximum value of ultimate tensile strength of 580.50 MPa has been achieved for 85.95 deg incident angle using the developed equation where other two optimum parameter settings have been obtained as laser power of 455.52 W and welding speed of 4.95 mm/s. This observation has been satisfactorily validated by three confirmatory tests.

Mechanical and water soaking properties of medium density fiberboard with wood fiber and soybean protein adhesive.

PubMed

Li, Xin; Li, Yonghui; Zhong, Zhikai; Wang, Donghai; Ratto, Jo A; Sheng, Kuichuan; Sun, Xiuzhi Susan

2009-07-01

Soybean protein is a renewable and abundant material that offers an alternative to formaldehyde-based resins. In this study, soybean protein was modified with sodium dodecyl sulfate (SDS) as an adhesive for wood fiber medium density fiberboard (MDF) preparation. Second-order response surface regression models were used to study the effects and interactions of initial moisture content (IMC) of coated wood fiber, press time (PT) and temperature on mechanical and water soaking properties of MDF. Results showed that IMC of coated fiber was the dominant influencing factor. Mechanical and soaking properties improved as IMC increased and reached their highest point at an IMC of 35%. Press time and temperature also had a significant effect on mechanical and water soaking properties of MDF. Second-order regression results showed that there were strong relationships between mechanical and soaking properties of MDF and processing parameters. Properties of MDF made using soybean protein adhesive are similar to those of commercial board.

A Kramers-Moyal approach to the analysis of third-order noise with applications in option valuation.

PubMed

Popescu, Dan M; Lipan, Ovidiu

2015-01-01

We propose the use of the Kramers-Moyal expansion in the analysis of third-order noise. In particular, we show how the approach can be applied in the theoretical study of option valuation. Despite Pawula's theorem, which states that a truncated model may exhibit poor statistical properties, we show that for a third-order Kramers-Moyal truncation model of an option's and its underlier's price, important properties emerge: (i) the option price can be written in a closed analytical form that involves the Airy function, (ii) the price is a positive function for positive skewness in the distribution, (iii) for negative skewness, the price becomes negative only for price values that are close to zero. Moreover, using third-order noise in option valuation reveals additional properties: (iv) the inconsistencies between two popular option pricing approaches (using a "delta-hedged" portfolio and using an option replicating portfolio) that are otherwise equivalent up to the second moment, (v) the ability to develop a measure R of how accurately an option can be replicated by a mixture of the underlying stocks and cash, (vi) further limitations of second-order models revealed by introducing third-order noise.

A Kramers-Moyal Approach to the Analysis of Third-Order Noise with Applications in Option Valuation

PubMed Central

Popescu, Dan M.; Lipan, Ovidiu

2015-01-01

We propose the use of the Kramers-Moyal expansion in the analysis of third-order noise. In particular, we show how the approach can be applied in the theoretical study of option valuation. Despite Pawula’s theorem, which states that a truncated model may exhibit poor statistical properties, we show that for a third-order Kramers-Moyal truncation model of an option’s and its underlier’s price, important properties emerge: (i) the option price can be written in a closed analytical form that involves the Airy function, (ii) the price is a positive function for positive skewness in the distribution, (iii) for negative skewness, the price becomes negative only for price values that are close to zero. Moreover, using third-order noise in option valuation reveals additional properties: (iv) the inconsistencies between two popular option pricing approaches (using a “delta-hedged” portfolio and using an option replicating portfolio) that are otherwise equivalent up to the second moment, (v) the ability to develop a measure R of how accurately an option can be replicated by a mixture of the underlying stocks and cash, (vi) further limitations of second-order models revealed by introducing third-order noise. PMID:25625856

Synthetic magnetism for photon fluids

NASA Astrophysics Data System (ADS)

Westerberg, N.; Maitland, C.; Faccio, D.; Wilson, K.; Öhberg, P.; Wright, E. M.

2016-08-01

We develop a theory of artificial gauge fields in photon fluids for the cases of both second-order and third-order optical nonlinearities. This applies to weak excitations in the presence of pump fields carrying orbital angular momentum and is thus a type of Bogoliubov theory. The resulting artificial gauge fields experienced by the weak excitations are an interesting generalization of previous cases and reflect the PT-symmetry properties of the underlying non-Hermitian Hamiltonian. We illustrate the observable consequences of the resulting synthetic magnetic fields for examples involving both second-order and third-order nonlinearities.

Møller-Plesset perturbation theory gradient in the generalized hybrid orbital quantum mechanical and molecular mechanical method

NASA Astrophysics Data System (ADS)

Jung, Jaewoon; Sugita, Yuji; Ten-no, S.

2010-02-01

An analytic gradient expression is formulated and implemented for the second-order Møller-Plesset perturbation theory (MP2) based on the generalized hybrid orbital QM/MM method. The method enables us to obtain an accurate geometry at a reasonable computational cost. The performance of the method is assessed for various isomers of alanine dipepetide. We also compare the optimized structures of fumaramide-derived [2]rotaxane and cAMP-dependent protein kinase with experiment.

Numerical methods for axisymmetric and 3D nonlinear beams

NASA Astrophysics Data System (ADS)

Pinton, Gianmarco F.; Trahey, Gregg E.

2005-04-01

Time domain algorithms that solve the Khokhlov--Zabolotzskaya--Kuznetsov (KZK) equation are described and implemented. This equation represents the propagation of finite amplitude sound beams in a homogenous thermoviscous fluid for axisymmetric and fully three dimensional geometries. In the numerical solution each of the terms is considered separately and the numerical methods are compared with known solutions. First and second order operator splitting are used to combine the separate terms in the KZK equation and their convergence is examined.

The effect of carbon concentration and plastic deformation on ultrasonic higher order elastic properties of steel

NASA Technical Reports Server (NTRS)

Heyman, J. S.; Allison, S. G.; Salama, K.

1985-01-01

The behavior of higher order elastic properties, which are much more sensitive to material state than are second order properties, has been studied for steel alloys AISI 1016, 1045, 1095, and 8620 by measuring the stress derivative of the acoustic natural velocity to determine the stress acoustic constants (SAC's). Results of these tests show a 20 percent linear variation of SAC's with carbon content as well as even larger variations with prestrain (plastic deformation). The use of higher order elastic characterization permits quantitative evaluation of solids and may prove useful in studies of fatigue and fracture.

Variable-geometry turbocharger with asymmetric divided volute for engine exhaust gas pulse optimization

DOEpatents

Serres, Nicolas

2010-11-09

A turbine assembly for a variable-geometry turbocharger includes a turbine housing defining a divided volute having first and second scrolls, wherein the first scroll has a substantially smaller volume than the second scroll. The first scroll feeds exhaust gas to a first portion of a turbine wheel upstream of the throat of the wheel, while the second scroll feeds gas to a second portion of the wheel at least part of which is downstream of the throat. Flow from the second scroll is regulated by a sliding piston. The first scroll can be optimized for low-flow conditions such that the turbocharger can operate effectively like a small fixed-geometry turbocharger when the piston is closed. The turbine housing defines an inlet that is divided by a dividing wall into two portions respectively feeding gas to the two scrolls, a leading edge of the dividing wall being downstream of the inlet mouth.

On a Microscopic Representation of Space-Time V

NASA Astrophysics Data System (ADS)

Dahm, R.

2017-01-01

In previous parts of this publication series, starting from the Dirac algebra and SU*(4), the ’dual’ compact rank-3 group SU(4) and Lie theory, we have developed some arguments and the reasoning to use (real) projective and (line) Complex geometry directly. Here, we want to extend this approach further in terms of line and Complex geometry and give some analytical examples. As such, we start from quadratic Complexe which we’ve identified in parts III and IV already as yielding naturally the ’light cone’ x_12 + x_22 + x_32 - x_02 = 0 when being related to (homogeneous) point coordinates x_α ^2 and infinitesimal dynamics by tetrahedral Complexe (or line elements). This introduces naturally projective transformations by preserving anharmonic ratios. We summarize some old work of Plücker relating quadratic Complexe to optics and discuss briefly their relation to spherical (and Schrödinger-type) equations as well as an obvious interpretation based on homogeneous coordinates and relations to conics and second order surfaces. Discussing (linear) symplectic symmetry and line coordinates, the main purpose and thread within this paper, however, is the identification and discussion of special relativity as direct invariance properties of line/Complex coordinates as well as their relation to ’quantum field theory’ by complexification of point coordinates or Complexe. This can be established by the Lie mapping1 which relates lines/Complexe to sphere geometry so that SU(2), SU(2)×U(1), SU(2)×SU(2) and the Dirac spinor description emerge without additional assumptions. We give a short outlook in that quadratic Complexe are related to dynamics e.g. power expressions in terms of six-vector products of Complexe, and action principles may be applied. (Quadratic) products like {Fμ ν }{Fμ ν }{{ or }}{Fα {{ }μ ν }}Fμ ν ^α ,1 ≤ α ≤ 3 are natural quadratic Complex expressions which may be extended by line constraints λk · ɛ = 0 with respect to an ’action principle’ so that we identify ’quantum field theory’ with projective or line/Complex geometry having applied the Lie mapping.

Friction Stir Welding of Al-B4C Composite Fabricated by Accumulative Roll Bonding: Evaluation of Microstructure and Mechanical Behavior

NASA Astrophysics Data System (ADS)

Moradi Faradonbeh, Alireza; Shamanian, Morteza; Edris, Hossein; Paidar, Moslem; Bozkurt, Yahya

2018-02-01

In this investigation, friction stir welding (FSW) of Al-B4C composite fabricated by 10 cycles accumulative roll bonding was conducted. In order to investigate the influences of pin geometry on microstructure and mechanical properties, four different pin geometries (cylindrical, square, triangular and hexagonal) were selected. It was found that FSW parameters had a major effect on the fragmentation and distribution of reinforcement particles in stir zone. When the tool travel speed was increased, the distribution of B4C particles was become gradually uniform in the aluminum matrix. The effect of tool rotational speed on the peak temperature was determined to be greater than the tool travel speed. The attained data of tensile properties and microhardness tests showed that the tool travel speed had bilateral effect on the tensile strength. The maximum tensile joint efficiency was obtained as 238% for FSWed of Al-2%B4C composite to annealed base Al sheet.

Directed assembly of bio-inspired hierarchical materials with controlled nanofibrillar architectures

NASA Astrophysics Data System (ADS)

Tseng, Peter; Napier, Bradley; Zhao, Siwei; Mitropoulos, Alexander N.; Applegate, Matthew B.; Marelli, Benedetto; Kaplan, David L.; Omenetto, Fiorenzo G.

2017-05-01

In natural systems, directed self-assembly of structural proteins produces complex, hierarchical materials that exhibit a unique combination of mechanical, chemical and transport properties. This controlled process covers dimensions ranging from the nano- to the macroscale. Such materials are desirable to synthesize integrated and adaptive materials and systems. We describe a bio-inspired process to generate hierarchically defined structures with multiscale morphology by using regenerated silk fibroin. The combination of protein self-assembly and microscale mechanical constraints is used to form oriented, porous nanofibrillar networks within predesigned macroscopic structures. This approach allows us to predefine the mechanical and physical properties of these materials, achieved by the definition of gradients in nano- to macroscale order. We fabricate centimetre-scale material geometries including anchors, cables, lattices and webs, as well as functional materials with structure-dependent strength and anisotropic thermal transport. Finally, multiple three-dimensional geometries and doped nanofibrillar constructs are presented to illustrate the facile integration of synthetic and natural additives to form functional, interactive, hierarchical networks.

Stiffness Indices and Fractal Dimension relationship in Arterial Pressure and Diameter Time Series in-Vitro

NASA Astrophysics Data System (ADS)

Cymberknop, L.; Legnani, W.; Pessana, F.; Bia, D.; Zócalo, Y.; Armentano, R. L.

2011-12-01

The advent of vascular diseases, such as hypertension and atherosclerosis, is associated to significant alterations in the physical properties of arterial vessels. Evaluation of arterial biomechanical behaviour is related to the assessment of three representative indices: arterial compliance, arterial distensibility and arterial stiffness index. Elasticity is the most important mechanical property of the arterial wall, whose natures is strictly non-linear. Intervention of elastin and collagen fibres, passive constituent elements of the arterial wall, is related to the applied wall stress level. Concerning this, appropriate tools are required to analyse the temporal dynamics of the signals involved, in order to characterize the whole phenomenon. Fractal geometry can be mentioned as one of those techniques. The aim of this study consisted on arterial pressure and diameter signals processing, by means of nonlinear techniques based on fractal geometry. Time series morphology was related to different arterial stiffness states, generated by means of blood flow variations, during experiences performed in vitro.

Multi-scale Eulerian model within the new National Environmental Modeling System

NASA Astrophysics Data System (ADS)

Janjic, Zavisa; Janjic, Tijana; Vasic, Ratko

2010-05-01

The unified Non-hydrostatic Multi-scale Model on the Arakawa B grid (NMMB) is being developed at NCEP within the National Environmental Modeling System (NEMS). The finite-volume horizontal differencing employed in the model preserves important properties of differential operators and conserves a variety of basic and derived dynamical and quadratic quantities. Among these, conservation of energy and enstrophy improves the accuracy of nonlinear dynamics of the model. Within further model development, advection schemes of fourth order of formal accuracy have been developed. It is argued that higher order advection schemes should not be used in the thermodynamic equation in order to preserve consistency with the second order scheme used for computation of the pressure gradient force. Thus, the fourth order scheme is applied only to momentum advection. Three sophisticated second order schemes were considered for upgrade. Two of them, proposed in Janjic(1984), conserve energy and enstrophy, but with enstrophy calculated differently. One of them conserves enstrophy as computed by the most accurate second order Laplacian operating on stream function. The other scheme conserves enstrophy as computed from the B grid velocity. The third scheme (Arakawa 1972) is arithmetic mean of the former two. It does not conserve enstrophy strictly, but it conserves other quadratic quantities that control the nonlinear energy cascade. Linearization of all three schemes leads to the same second order linear advection scheme. The second order term of the truncation error of the linear advection scheme has a special form so that it can be eliminated by simply preconditioning the advected quantity. Tests with linear advection of a cone confirm the advantage of the fourth order scheme. However, if a localized, large amplitude and high wave-number pattern is present in initial conditions, the clear advantage of the fourth order scheme disappears. In real data runs, problems with noisy data may appear due to mountains. Thus, accuracy and formal accuracy may not be synonymous. The nonlinear fourth order schemes are quadratic conservative and reduce to the Arakawa Jacobian in case of non-divergent flow. In case of general flow the conservation properties of the new momentum advection schemes impose stricter constraint on the nonlinear cascade than the original second order schemes. However, for non-divergent flow, the conservation properties of the fourth order schemes cannot be proven in the same way as those of the original second order schemes. Therefore, nonlinear tests were carried out in order to check how well the fourth order schemes control the nonlinear energy cascade. In the tests nonlinear shallow water equations are solved in a rotating rectangular domain (Janjic, 1984). The domain is covered with only 17 x 17 grid points. A diagnostic quantity is used to monitor qualitative changes in the spectrum over 116 days of simulated time. All schemes maintained meaningful solutions throughout the test. Among the second order schemes, the best result was obtained with the scheme that conserved enstrophy as computed by the second order Laplacian of the stream function. It was closely followed by the Arakawa (1972) scheme, while the remaining scheme was distant third. The fourth order schemes ranked in the same order, and were competitive throughout the experiments with their second order counterparts in preventing accumulation of energy at small scales. Finally, the impact was examined of the fourth order momentum advection on global medium range forecasts. The 500 mb anomaly correlation coefficient is used as a measure of success of the forecasts. Arakawa, A., 1972: Design of the UCLA general circulation model. Tech. Report No. 7, Department of Meteorology, University of California, Los Angeles, 116 pp. Janjic, Z. I., 1984: Non-linear advection schemes and energy cascade on semi-staggered grids. Monthly Weather Review, 112, 1234-1245.

Properties of thermospheric gravity waves on earth, Venus and Mars

NASA Technical Reports Server (NTRS)

Mayr, H. G.; Harris, I.; Pesnell, W. D.

1992-01-01

A spectral model with spherical harmonics and Fourier components that can simulate atmospheric perturbations in the global geometry of a multiconstituent atmosphere is presented. The boundaries are the planetary surface where the transport velocities vanish and the exobase where molecular heat conduction and viscosity dominate. The time consuming integration of the conservation equations is reduced to computing the transfer function (TF) which describes the dynamic properties of the medium divorced from the complexities in the temporal and horizontal variations of the excitation source. Given the TF, the atmospheric response to a chosen source distribution is then obtained in short order. Theoretical studies are presented to illuminate some properties of gravity waves on earth, Venus and Mars.

Effect of mechanical and electrical stimuli in conductive atomic force microscopy with noble metal-coated tips

NASA Astrophysics Data System (ADS)

Zade, Vishal; Kang, Hung-Sen; Lee, Min Hwan

2018-01-01

Conductive atomic force microscopy has been widely employed to study the localized electrical properties of a wide range of substrates in non-vacuum conditions by the use of noble metal-coated tips. However, quantitative characterization of the electrical properties was often precluded by unpredictable changes in the tip apex morphology, and/or electronic transport characteristics of undesired oxide overcoats on the tip. In this paper, the impact of mechanical and electrical stimuli on the apex geometry of gold coated tips and electrical conduction properties at the tip-substrate contact is discussed by choosing gold and highly ordered pyrolytic graphite as the representative tip and substrate materials, respectively.

Analysis of the structure of poly-3-hydroxybutyrate ultrathin fibers modified with iron (III) complex with tetraphenylporphyrin

NASA Astrophysics Data System (ADS)

Olkhov, A. A.; Karpova, S. G.; Lobanov, A. V.; Tyubaeva, P. M.; Artemov, N. S.; Iordansky, A. L.

2017-12-01

In the treatment of many infectious diseases and cancer, transdermal systems based on solid polymer matrices or gels containing functional substances with antiseptic (antibacterial) properties are often used. One of the most promising types of matrices with antiseptic properties are the ones of nano- and microfiber-bonded cloth obtained by electrospinning based on biopolymer poly(3-hydroxybutyrate). The present work investigates the effects of iron (III) complex with tetraphenylporphyrin and the influence on the geometry, crystalline order and molecular dynamics in the intercrystalline (amorphous phase) of ultrathin PHB fibers.

Quantum mechanical design of efficient second-order nonlinear optical materials based on heteroaromatic imido-substituted hexamolybdates: first theoretical framework of POM-based heterocyclic aromatic rings.

PubMed

Janjua, Muhammad Ramzan Saeed Ashraf

2012-11-05

This work was inspired by a previous report (Janjua et al. J. Phys. Chem. A 2009, 113, 3576-3587) in which the nonlinear-optical (NLO) response strikingly improved with an increase in the conjugation path of the ligand and the nature of hexamolybdates (polyoxometalates, POMs) was changed into a donor by altering the direction of charge transfer with a second aromatic ring. Herein, the first theoretical framework of POM-based heteroaromatic rings is found to be another class of excellent NLO materials having double heteroaromatic rings. First hyperpolarizabilities of a large number of push-pull-substituted conjugated systems with heteroaromatic rings have been calculated. The β components were computed at the density functional theory (DFT) level (BP86 geometry optimizations and LB94 time-dependent DFT). The largest β values are obtained with a donor (hexamolybdates) on the benzene ring and an acceptor (-NO(2)) on pyrrole, thiophene, and furan rings. The pyrrole imido-substituted hexamolybdate (system 1c) has a considerably large first hyperpolarizability, 339.00 × 10(-30) esu, and it is larger than that of (arylimido)hexamolybdate, calculated as 0.302 × 10(-30) esu (reference system 1), because of the double aromatic rings in the heteroaromatic imido-substituted hexamolybdates. The heteroaromatic rings act as a conjugation bridge between the electron acceptor (-NO(2)) and donor (polyanion). The introduction of an electron donor into heteroaromatic rings significantly enhances the first hyperpolarizabilities because the electron-donating ability is substantially enhanced when the electron donor is attached to the heterocyclic aromatic rings. Interposing five-membered auxiliary fragments between strong donor (polyanion) or acceptor (-NO(2)) groups results in a large computed second-order NLO response. The present investigation provides important insight into the NLO properties of (heteroaromatic) imido-substituted hexamolybdate derivatives because these compounds exhibit enhanced hyperpolarizabilities compared to typical NLO arylimido hexamolybdates and heterocyclic aromatic rings reported in the literature.

Low-concentrated solar-pumped laser via transverse excitation fiber-laser geometry.

PubMed

Masuda, Taizo; Iyoda, Mitsuhiro; Yasumatsu, Yuta; Endo, Masamori

2017-09-01

We demonstrate an extremely low-concentrated solar-pumped laser (SPL) using a fiber laser with transverse excitation geometry. A low concentration factor is highly desired in SPLs to eliminate the need for precise solar tracking and to considerably increase the practical applications of SPL technology. In this Letter, we have exploited the intrinsic low-loss property of silica fibers to compensate for the extremely low gain coefficient of the weakly pumped active medium. A 40 m long Nd 3+ -doped fiber coil is packed in a ring-shaped chamber filled with a sensitizer solution. We demonstrated a lasing threshold that is 15 times the concentration of natural sunlight and two orders of magnitude smaller than those of conventional SPLs.

DNA-Based Self-Assembly of Fluorescent Nanodiamonds.

PubMed

Zhang, Tao; Neumann, Andre; Lindlau, Jessica; Wu, Yuzhou; Pramanik, Goutam; Naydenov, Boris; Jelezko, Fedor; Schüder, Florian; Huber, Sebastian; Huber, Marinus; Stehr, Florian; Högele, Alexander; Weil, Tanja; Liedl, Tim

2015-08-12

As a step toward deterministic and scalable assembly of ordered spin arrays we here demonstrate a bottom-up approach to position fluorescent nanodiamonds (NDs) with nanometer precision on DNA origami structures. We have realized a reliable and broadly applicable surface modification strategy that results in DNA-functionalized and perfectly dispersed NDs that were then self-assembled in predefined geometries. With optical studies we show that the fluorescence properties of the nitrogen-vacancy color centers in NDs are preserved during surface modification and DNA assembly. As this method allows the nanoscale arrangement of fluorescent NDs together with other optically active components in complex geometries, applications based on self-assembled spin lattices or plasmon-enhanced spin sensors as well as improved fluorescent labeling for bioimaging could be envisioned.

Simulation of radiofrequency ablation in real human anatomy.

PubMed

Zorbas, George; Samaras, Theodoros

2014-12-01

The objective of the current work was to simulate radiofrequency ablation treatment in computational models with realistic human anatomy, in order to investigate the effect of realistic geometry in the treatment outcome. The body sites considered in the study were liver, lung and kidney. One numerical model for each body site was obtained from Duke, member of the IT'IS Virtual Family. A spherical tumour was embedded in each model and a single electrode was inserted into the tumour. The same excitation voltage was used in all cases to underline the differences in the resulting temperature rise, due to different anatomy at each body site investigated. The same numerical calculations were performed for a two-compartment model of the tissue geometry, as well as with the use of an analytical approximation for a single tissue compartment. Radiofrequency ablation (RFA) therapy appears efficient for tumours in liver and lung, but less efficient in kidney. Moreover, the time evolution of temperature for a realistic geometry differs from that for a two-compartment model, but even more for an infinite homogenous tissue model. However, it appears that the most critical parameters of computational models for RFA treatment planning are tissue properties rather than tissue geometry. Computational simulations of realistic anatomy models show that the conventional technique of a single electrode inside the tumour volume requires a careful choice of both the excitation voltage and treatment time in order to achieve effective treatment, since the ablation zone differs considerably for various body sites.

Laboratory Observations of Sand Ripple Evolution in a Small Oscillatory Flow Tunnel

NASA Astrophysics Data System (ADS)

Calantoni, J.; Palmsten, M. L.; Chu, J.; Landry, B. J.; Penko, A.

2014-12-01

The dynamics of sand ripples are vital to understanding numerous coastal processes such as sediment transport, wave attenuation, boundary layer development, and seafloor acoustic properties. Experimental work was conducted in a small oscillatory flow tunnel at the Sediment Dynamics Laboratory at the Naval Research Laboratory, Stennis Space Center. Six different monochromatic oscillatory forcings, three with velocity asymmetry and three without, were used to investigate sand ripple dynamics using a unimodal grain size distribution with D50=0.65 mm. The experiments represent an extension of previous work using bimodal grain size distributions. A DSLR camera with a 180-degree fisheye lens collected images of the sediment bed profile every 2 seconds to resolve changes in ripple geometries and migration rates resulting from the different flow conditions for over 127 hours (229,388 images). Matlab © algorithms undistorted the fisheye images and quantified the ripple geometries, wavelengths, heights, and migration rates as a function of flow forcing. The mobility number was kept nearly constant by increasing and decreasing the semi-excursion amplitude and the wave frequency, respectively. We observed distinct changes in ripple geometry and migration rate for the pair of oscillatory forcings having nearly identical mobility numbers. The results suggested that the commonly used mobility number might not be appropriate to characterize ripple geometry or migration rates.

Managing search complexity in linguistic geometry.

PubMed

Stilman, B

1997-01-01

This paper is a new step in the development of linguistic geometry. This formal theory is intended to discover and generalize the inner properties of human expert heuristics, which have been successful in a certain class of complex control systems, and apply them to different systems. In this paper, we investigate heuristics extracted in the form of hierarchical networks of planning paths of autonomous agents. Employing linguistic geometry tools the dynamic hierarchy of networks is represented as a hierarchy of formal attribute languages. The main ideas of this methodology are shown in the paper on two pilot examples of the solution of complex optimization problems. The first example is a problem of strategic planning for the air combat, in which concurrent actions of four vehicles are simulated as serial interleaving moves. The second example is a problem of strategic planning for the space comb of eight autonomous vehicles (with interleaving moves) that requires generation of the search tree of the depth 25 with the branching factor 30. This is beyond the capabilities of modern and conceivable future computers (employing conventional approaches). In both examples the linguistic geometry tools showed deep and highly selective searches in comparison with conventional search algorithms. For the first example a sketch of the proof of optimality of the solution is considered.

Centrifugal forming and mechanical properties of silicone-based elastomers for soft robotic actuators

NASA Astrophysics Data System (ADS)

Kulkarni, Parth

This thesis describes the centrifugal forming and resulting mechanical properties of silicone-based elastomers for the manufacture of soft robotic actuators. This process is effective at removing bubbles that get entrapped within 3D-printed, enclosed molds. Conventional methods for rapid prototyping of soft robotic actuators to remove entrapped bubbles typically involve degassing under vacuum, with open-faced molds that limit the layout of formed parts to raised 2D geometries. As the functionality and complexity of soft robots increase, there is a need to mold complete 3D structures with controlled thicknesses or curvatures on multiples surfaces. In addition, characterization of the mechanical properties of common elastomers for these soft robots has lagged the development of new designs. As such, relationships between resulting material properties and processing parameters are virtually non-existent. One of the goals of this thesis is to provide guidelines and physical insights to relate the design, processing conditions, and resulting properties of soft robotic components to each other. Centrifugal forming with accelerations on the order of 100 g's is capable of forming bubble-free, true 3D components for soft robotic actuators, and resulting demonstrations in this work include an aquatic locomotor, soft gripper, and an actuator that straightens when pressurized. Finally, this work shows that the measured mechanical properties of 3D geometries fabricated within enclosed molds through centrifugal forming possess comparable mechanical properties to vacuumed materials formed from open-faced molds with raised 2D features.

Second-Nearest-Neighbor Effects upon N NMR Shieldings in Models for Solid Si 3N 4and C 3N 4

NASA Astrophysics Data System (ADS)

Tossell, J. A.

1997-07-01

NMR shifts are generally determined mainly by the nearest-neighbor environment of an atom, with fairly small changes in the shift arising from differences in the second-nearest-neighbor environment. Previous calculations on the (SiH3)3N molecule used as a model for the local environment of N in crystalline α- and β-Si3N4gave N NMR shieldings much larger than those measured in the solids and gave the wrong order for the shifts of the inequivalent N sites (e.g., N1 and N2 in β-Si3N4). We have now calculated the N NMR shieldings in larger molecular models for the N2 site of β-Si3N4and have found that the N2 shielding is greatly reduced when additional N1 atoms (second-nearest-neighbors to the central N2) are included. The calculated N2 shieldings (using the GIAO method with the 6-31G* basis set and 6-31G* SCF optimized geometries) are 288.1, 244.7, and 206.0 ppm for the molecules (SiH3)3N, Si6N5H15, and Si9N9H21(central N2), respectively, while the experimental shielding of N2 in β-Si3N4is about 155 ppm. Second-nearest-neighbor effects of only slightly smaller magnitude are calculated for the analog C molecules. At the same time, the effects of molecule size upon Si NMR shieldings and N electric field gradients are small. The local geometries at the N2-like Ns in C6N5H15and C9N9H21are calculated to be planar, consistent with the planar local geometry recently calculated for N in crystalline C3N4using density functional theory.

Atomistic modeling of interphases in spider silk fibers

NASA Astrophysics Data System (ADS)

Fossey, Stephen Andrew

The objective of this work is to create an atomistic model to account for the unusual physical properties of silk fibers. Silk fibers have exceptional mechanical toughness, which makes them of interest as high performance fibers. In order to explain the toughness, a model for the molecular structure based on simple geometric reasoning was formulated. The model consists of very small crystallites, on the order of 5 nm, connected by a noncrystalline interphase. The interphase is a region between the crystalline phase and the amorphous phase, which is defined by the geometry of the system. The interphase is modeled as a very thin (<5 nm) film of noncrystalline polymer constructed using a Monte Carlo, rotational isomeric states approach followed by simulated annealing in order to achieve equilibrium chain configurations and density. No additional assumptions are made about density, orientation, or packing. The mechanical properties of the interphase are calculated using the method of Theodoreau and Suter. Finally, observable properties such as wide angle X-ray scattering and methyl rotation rates are calculated and compared with experimental data available in the literature.

Advanced thermal energy management: A thermal test bed and heat pipe simulation

NASA Technical Reports Server (NTRS)

Barile, Ronald G.

1986-01-01

Work initiated on a common-module thermal test simulation was continued, and a second project on heat pipe simulation was begun. The test bed, constructed from surplus Skylab equipment, was modeled and solved for various thermal load and flow conditions. Low thermal load caused the radiator fluid, Coolanol 25, to thicken due to its temperature avoided by using a regenerator-heat-exchanger. Other possible solutions modeled include a radiator heater and shunting heat from the central thermal bus to the radiator. Also, module air temperature can become excessive with high avionics load. A second preoject concerning advanced heat pipe concepts was initiated. A program was written which calculates fluid physical properties, liquid and vapor pressure in the evaporator and condenser, fluid flow rates, and thermal flux. The program is directed to evaluating newer heat pipe wicks and geometries, especially water in an artery surrounded by six vapor channels. Effects of temperature, groove and slot dimensions, and wick properties are reported.

Fractal geometry in an expanding, one-dimensional, Newtonian universe.

PubMed

Miller, Bruce N; Rouet, Jean-Louis; Le Guirriec, Emmanuel

2007-09-01

Observations of galaxies over large distances reveal the possibility of a fractal distribution of their positions. The source of fractal behavior is the lack of a length scale in the two body gravitational interaction. However, even with new, larger, sample sizes from recent surveys, it is difficult to extract information concerning fractal properties with confidence. Similarly, three-dimensional N-body simulations with a billion particles only provide a thousand particles per dimension, far too small for accurate conclusions. With one-dimensional models these limitations can be overcome by carrying out simulations with on the order of a quarter of a million particles without compromising the computation of the gravitational force. Here the multifractal properties of two of these models that incorporate different features of the dynamical equations governing the evolution of a matter dominated universe are compared. For each model at least two scaling regions are identified. By employing criteria from dynamical systems theory it is shown that only one of them can be geometrically significant. The results share important similarities with galaxy observations, such as hierarchical clustering and apparent bifractal geometry. They also provide insights concerning possible constraints on length and time scales for fractal structure. They clearly demonstrate that fractal geometry evolves in the mu (position, velocity) space. The observed patterns are simply a shadow (projection) of higher-dimensional structure.

Theory of Multifarious Quantum Phases and Large Anomalous Hall Effect in Pyrochlore Iridate Thin Films

PubMed Central

Hwang, Kyusung; Kim, Yong Baek

2016-01-01

We theoretically investigate emergent quantum phases in the thin film geometries of the pyrochore iridates, where a number of exotic quantum ground states are proposed to occur in bulk materials as a result of the interplay between electron correlation and strong spin-orbit coupling. The fate of these bulk phases as well as novel quantum states that may arise only in the thin film platforms, are studied via a theoretical model that allows layer-dependent magnetic structures. It is found that the magnetic order develop in inhomogeneous fashions in the thin film geometries. This leads to a variety of magnetic metal phases with modulated magnetic ordering patterns across different layers. Both the bulk and boundary electronic states in these phases conspire to promote unusual electronic properties. In particular, such phases are akin to the Weyl semimetal phase in the bulk system and they would exhibit an unusually large anomalous Hall effect. PMID:27418293

Modeling TAE Response To Nonlinear Drives

NASA Astrophysics Data System (ADS)

Zhang, Bo; Berk, Herbert; Breizman, Boris; Zheng, Linjin

2012-10-01

Experiment has detected the Toroidal Alfven Eigenmodes (TAE) with signals at twice the eigenfrequency.These harmonic modes arise from the second order perturbation in amplitude of the MHD equation for the linear modes that are driven the energetic particle free energy. The structure of TAE in realistic geometry can be calculated by generalizing the linear numerical solver (AEGIS package). We have have inserted all the nonlinear MHD source terms, where are quadratic in the linear amplitudes, into AEGIS code. We then invert the linear MHD equation at the second harmonic frequency. The ratio of amplitudes of the first and second harmonic terms are used to determine the internal field amplitude. The spatial structure of energy and density distribution are investigated. The results can be directly employed to compare with experiments and determine the Alfven wave amplitude in the plasma region.

Sensitivity of Optimal Solutions to Control Problems for Second Order Evolution Subdifferential Inclusions.

PubMed

Bartosz, Krzysztof; Denkowski, Zdzisław; Kalita, Piotr

In this paper the sensitivity of optimal solutions to control problems described by second order evolution subdifferential inclusions under perturbations of state relations and of cost functionals is investigated. First we establish a new existence result for a class of such inclusions. Then, based on the theory of sequential [Formula: see text]-convergence we recall the abstract scheme concerning convergence of minimal values and minimizers. The abstract scheme works provided we can establish two properties: the Kuratowski convergence of solution sets for the state relations and some complementary [Formula: see text]-convergence of the cost functionals. Then these two properties are implemented in the considered case.

An Optimally Stable and Accurate Second-Order SSP Runge-Kutta IMEX Scheme for Atmospheric Applications

NASA Astrophysics Data System (ADS)

Rokhzadi, Arman; Mohammadian, Abdolmajid; Charron, Martin

2018-01-01

The objective of this paper is to develop an optimized implicit-explicit (IMEX) Runge-Kutta scheme for atmospheric applications focusing on stability and accuracy. Following the common terminology, the proposed method is called IMEX-SSP2(2,3,2), as it has second-order accuracy and is composed of diagonally implicit two-stage and explicit three-stage parts. This scheme enjoys the Strong Stability Preserving (SSP) property for both parts. This new scheme is applied to nonhydrostatic compressible Boussinesq equations in two different arrangements, including (i) semiimplicit and (ii) Horizontally Explicit-Vertically Implicit (HEVI) forms. The new scheme preserves the SSP property for larger regions of absolute monotonicity compared to the well-studied scheme in the same class. In addition, numerical tests confirm that the IMEX-SSP2(2,3,2) improves the maximum stable time step as well as the level of accuracy and computational cost compared to other schemes in the same class. It is demonstrated that the A-stability property as well as satisfying "second-stage order" and stiffly accurate conditions lead the proposed scheme to better performance than existing schemes for the applications examined herein.

Dimensional analysis yields the general second-order differential equation underlying many natural phenomena: the mathematical properties of a phenomenon's data plot then specify a unique differential equation for it.

PubMed

Kepner, Gordon R

2014-08-27

This study uses dimensional analysis to derive the general second-order differential equation that underlies numerous physical and natural phenomena described by common mathematical functions. It eschews assumptions about empirical constants and mechanisms. It relies only on the data plot's mathematical properties to provide the conditions and constraints needed to specify a second-order differential equation that is free of empirical constants for each phenomenon. A practical example of each function is analyzed using the general form of the underlying differential equation and the observable unique mathematical properties of each data plot, including boundary conditions. This yields a differential equation that describes the relationship among the physical variables governing the phenomenon's behavior. Complex phenomena such as the Standard Normal Distribution, the Logistic Growth Function, and Hill Ligand binding, which are characterized by data plots of distinctly different sigmoidal character, are readily analyzed by this approach. It provides an alternative, simple, unifying basis for analyzing each of these varied phenomena from a common perspective that ties them together and offers new insights into the appropriate empirical constants for describing each phenomenon.

The theory of cyclic voltammetry of electrochemically heterogeneous surfaces: comparison of different models for surface geometry and applications to highly ordered pyrolytic graphite.

PubMed

Ward, Kristopher R; Lawrence, Nathan S; Hartshorne, R Seth; Compton, Richard G

2012-05-28

The cyclic voltammetry at electrodes composed of multiple electroactive materials, where zones of one highly active material are distributed over a substrate of a second, less active material, is investigated by simulation. The two materials are assumed to differ in terms of their electrochemical rate constants towards any given redox couple. For a one-electron oxidation or reduction, the effect on voltammetry of the size and relative surface coverages of the zones as well as the rate constant of the slower zone are considered for systems where it is much slower than the rate constant of the faster zones. The occurrence of split peak cyclic voltammetry where two peaks are observed in the forward sweep, is studied in terms of the diffusional effects present in the system. A number of surface geometries are compared: specifically the more active zones are modelled as long, thin bands, as steps in the surface, as discs, and as rings (similar to a partially blocked electrode). Similar voltammetry for the band, step and ring models is seen but the disc geometry shows significant differences. Finally, the simulation technique is applied to the modelling of highly-ordered pyrolytic graphite (HOPG) surface and experimental conditions under which it may be possible to observe split peak voltammetry are predicted.

Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine

NASA Astrophysics Data System (ADS)

Srivastava, Santosh K.; Singh, Vipin B.

2013-11-01

Vibrational spectra and molecular structure of anhydrous caffeine have been systematically investigated by second order Moller-Plesset (MP2) perturbation theory and density functional theory (DFT) calculations. Vibrational assignments have been made and many previous ambiguous assignments in IR and Raman spectra are amended. The calculated DFT frequencies and intensities at B3LYP/6-311++G(2d,2p) level, were found to be in better agreement with the experimental values. It was found that DFT with B3LYP functional predicts harmonic vibrational wave numbers more close to experimentally observed value when it was performed on MP2 optimized geometry rather than DFT geometry. The calculated TD-DFT vertical excitation electronic energies of the valence excited states of anhydrous caffeine are found to be in consonance to the experimental absorption peaks.

Analysis of statistical properties of laser speckles, forming in skin and mucous of colon: potential application in laser surgery

NASA Astrophysics Data System (ADS)

Rubtsov, Vladimir; Kapralov, Sergey; Chalyk, Iuri; Ulianova, Onega; Ulyanov, Sergey

2013-02-01

Statistical properties of laser speckles, formed in skin and mucous of colon have been analyzed and compared. It has been demonstrated that first and second order statistics of "skin" speckles and "mucous" speckles are quite different. It is shown that speckles, formed in mucous, are not Gaussian one. Layered structure of colon mucous causes formation of speckled biospeckles. First- and second- order statistics of speckled speckles have been reviewed in this paper. Statistical properties of Fresnel and Fraunhofer doubly scattered and cascade speckles are described. Non-gaussian statistics of biospeckles may lead to high localization of intensity of coherent light in human tissue during the laser surgery. Way of suppression of highly localized non-gaussian speckles is suggested.

Beam and tissue factors affecting Cherenkov image intensity for quantitative entrance and exit dosimetry on human tissue

PubMed Central

Zhang, Rongxiao; Glaser, Adam K.; Andreozzi, Jacqueline; Jiang, Shudong; Jarvis, Lesley A.; Gladstone, David J.; Pogue, Brian W.

2017-01-01

This study’s goal was to determine how Cherenkov radiation emission observed in radiotherapy is affected by predictable factors expected in patient imaging. Factors such as tissue optical properties, radiation beam properties, thickness of tissues, entrance/exit geometry, curved surface effects, curvature and imaging angles were investigated through Monte Carlo simulations. The largest physical cause of variation of the correlation factor between of Cherenkov emission and dose was the entrance/exit geometry (~50%). The largest human tissue effect was from different optical properties (~45%). Beyond these, clinical beam energy varies the correlation factor significantly (~20% for x-ray beams), followed by curved surfaces (~15% for x-ray beams and ~8% for electron beams), and finally, the effect of field size (~5% for x-ray beams). Other investigated factors which caused variations less than 5% were tissue thicknesses and source to surface distance. The effect of non-Lambertian emission was negligible for imaging angles smaller than 60 degrees. The spectrum of Cherenkov emission tends to blue-shift along the curved surface. A simple normalization approach based on the reflectance image was experimentally validated by imaging a range of tissue phantoms, as a first order correction for different tissue optical properties. PMID:27507213

Phenylazopyridine as Switch in Photochemical Reactions. A Detailed Computational Description of the Mechanism of Its Photoisomerization

PubMed Central

Casellas, Josep; Alcover-Fortuny, Gerard; de Graaf, Coen

2017-01-01

Azo compounds are organic photochromic systems that have the possibility of switching between cis and trans isomers under irradiation. The different photochemical properties of these isomers make azo compounds into good light-triggered switches, and their significantly different geometries make them very interesting as components in molecular engines or mechanical switches. For instance, azo ligands are used in coordination complexes to trigger photoresponsive properties. The light-induced trans-to-cis isomerization of phenylazopyridine (PAPy) plays a fundamental role in the room-temperature switchable spin crossover of Ni-porphyrin derivatives. In this work, we present a computational study developed at the SA-CASSCF/CASPT2 level (State Averaged Complete Active Space Self Consistent Field/CAS second order Perturbation Theory) to elucidate the mechanism, up to now unknown, of the cis–trans photoisomerization of 3-PAPy. We have analyzed the possible reaction pathways along its lowest excited states, generated by excitation of one or two electrons from the lone pairs of the N atoms of the azo group (nazoπ*2 and nazo2π*2 states), from a π delocalized molecular orbital (ππ* state), or from the lone pair of the N atom of the pyridine moiety (npyπ* state). Our results show that the mechanism proceeds mainly along the rotation coordinate in both the nazoπ* and ππ* excited states, although the nazo2π*2 state can also be populated temporarily, while the npyπ* does not intervene in the reaction. For rotationally constrained systems, accessible paths to reach the cis minimum along planar geometries have also been located, again on the nazoπ* and ππ* potential energy surfaces, while the nazo2π*2 and npyπ* states are not involved in the reaction. The relative energies of the different paths differ from those found for azobenzene in a previous work, so our results predict some differences between the reactivities of both compounds. PMID:29168765

Nanoscale Pore Features and Associated Fluid Behavior in Shale

NASA Astrophysics Data System (ADS)

Cole, D. R.; Striolo, A.

2017-12-01

Unconventional hydrocarbons occurring in economic abundance require greater than industry-standard levels of technology or investment to exploit. Geological formations that host unconventional oil and gas are extraordinarily heterogeneous and exhibit a wide range of physical and chemical features that can vary over many orders of magnitude in length scale. The size, distribution and connectivity of these confined geometries, the chemistry of the solid, the chemistry of the fluids and their physical properties collectively dictate how fluids migrate into and through these micro- and nano-environments, wet and ultimately react with the solid surfaces. Our current understanding of the rates and mechanisms of fluid and mass transport and interaction within these multiporosity systems at the molecular scale is far less robust than we would like. This presentation will take a two-fold approach to this topic area. First, a brief overview is provided that highlights the use of advanced electron microscopy and neutrons scattering methods to quantify the nature of the nanopore system that hosts hydrocarbons in representative gas shale formations such as the Utica, Marcellus and Eagle Ford. Second, results will be presented that leverage the application of state-of-the-art experimental, analytical and computational tools to assess key features of the fluid-matrix interaction relevant to shale settings. The multidisciplinary approaches highlighted will include neutron scattering and NMR experiments, thermodynamic measurements and molecular-level simulations to quantitatively assess molecular properties of C-O-H fluids confined to well-characterized porous media, subjected to temperatures and pressures relevant to subsurface energy systems. These studies conducted in concert are beginning to provide a fundamental understanding at the molecular level of how intrinsically different hydrocarbon-bearing fluids behave in confined geometries compared to bulk systems, and shed light on key geochemical processes such as fluid wetting, competitive sorption and the onset of mineral dissolution and precipitation.

Numerical analysis of seawater circulation in carbonate platforms: I. Geothermal convection

USGS Publications Warehouse

Sanford, W.E.; Whitaker, F.F.; Smart, P.L.; Jones, G.

1998-01-01

Differences in fluid density between cold ocean water and warm ground water can drive the circulation of seawater through carbonate platforms. The circulating water can be the major source of dissolved constituents for diagenetic reactions such as dolomitization. This study was undertaken to investigate the conditions under which such circulation can occur and to determine which factors control both the flux and the patterns of fluid circulation and temperature distribution, given the expected ranges of those factors in nature. Results indicate that the magnitude and distribution of permeability within a carbonate platform are the most important parameters. Depending on the values of horizontal and vertical permeability, heat transport within a platform can occur by one of three mechanisms: conduction, forced convection, or free convection. Depth-dependent relations for porosity and permeability in carbonate platforms suggest circulation may decrease rapidly with depth. The fluid properties of density and viscosity are controlled primarily by their dependency on temperature. The bulk thermal conductivity of the rocks within the platform affects the conductive regime to some extent, especially if evaporite minerals are present within the section. Platform geometry has only a second-order effect on circulation. The relative position of sealevel can create surface conditions that range from exposed (with a fresh-water lens present) to shallow water (with hypersaline conditions created by evaporation in constricted flow conditions) to submerged or drowned (with free surface water circulation), but these boundary conditions and associated ocean temperature profiles have only a second-order effect on fluid circulation. Deep, convective circulation can be caused by horizon tal temperature gradients and can occur even at depths below the ocean bottom. Temperature data from deep holes in the Florida and Bahama platforms suggest that geothermal circulation is actively occurring today to depths as great as several kilometers.

Spatial confinement governs orientational order in patchy particles

NASA Astrophysics Data System (ADS)

Iwashita, Yasutaka; Kimura, Yasuyuki

2016-06-01

Orientational order in condensed matter plays a key role in determining material properties such as ferromagnetism, viscoelasticity or birefringence. We studied purely orientational ordering in closely-packed one-patch colloidal particles confined between flat substrates, where the particles can only rotate and are ordered via the sticky interaction between the patches. For the first time, we experimentally realized a rich variety of mesoscopic patterns through orientational ordering of colloids by controlling patch size and confinement thickness. The combination of experiment and numerical simulation reveals the decisive role of confinement: An ordered state(s) is selected from the (meta)stable options in bulk when it is commensurate with the system geometry and boundary conditions; otherwise, frustration induces a unique order. Our study offers a new means of systematic control over mesoscopic structures via orientational ordering in patchy particles. The system would also possess unique functionalities through the rotational response of the particles to external stimuli.

Nonlinear estimation theory applied to orbit determination

NASA Technical Reports Server (NTRS)

Choe, C. Y.

1972-01-01

The development of an approximate nonlinear filter using the Martingale theory and appropriate smoothing properties is considered. Both the first order and the second order moments were estimated. The filter developed can be classified as a modified Gaussian second order filter. Its performance was evaluated in a simulated study of the problem of estimating the state of an interplanetary space vehicle during both a simulated Jupiter flyby and a simulated Jupiter orbiter mission. In addition to the modified Gaussian second order filter, the modified truncated second order filter was also evaluated in the simulated study. Results obtained with each of these filters were compared with numerical results obtained with the extended Kalman filter and the performance of each filter is determined by comparison with the actual estimation errors. The simulations were designed to determine the effects of the second order terms in the dynamic state relations, the observation state relations, and the Kalman gain compensation term. It is shown that the Kalman gain-compensated filter which includes only the Kalman gain compensation term is superior to all of the other filters.

Accelerating navigation in the VecGeom geometry modeller

NASA Astrophysics Data System (ADS)

Wenzel, Sandro; Zhang, Yang; pre="for the"> VecGeom Developers,

2017-10-01

The VecGeom geometry library is a relatively recent effort aiming to provide a modern and high performance geometry service for particle detector simulation in hierarchical detector geometries common to HEP experiments. One of its principal targets is the efficient use of vector SIMD hardware instructions to accelerate geometry calculations for single track as well as multi-track queries. Previously, excellent performance improvements compared to Geant4/ROOT could be reported for elementary geometry algorithms at the level of single shape queries. In this contribution, we will focus on the higher level navigation algorithms in VecGeom, which are the most important components as seen from the simulation engines. We will first report on our R&D effort and developments to implement SIMD enhanced data structures to speed up the well-known “voxelised” navigation algorithms, ubiquitously used for particle tracing in complex detector modules consisting of many daughter parts. Second, we will discuss complementary new approaches to improve navigation algorithms in HEP. These ideas are based on a systematic exploitation of static properties of the detector layout as well as automatic code generation and specialisation of the C++ navigator classes. Such specialisations reduce the overhead of generic- or virtual function based algorithms and enhance the effectiveness of the SIMD vector units. These novel approaches go well beyond the existing solutions available in Geant4 or TGeo/ROOT, achieve a significantly superior performance, and might be of interest for a wide range of simulation backends (GeantV, Geant4). We exemplify this with concrete benchmarks for the CMS and ALICE detectors.

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

Harak, B. A. de; Bartschat, K.; Martin, N. L. S.

Angular distribution and spectral (e,2e) measurements are reported for the helium autoionizing levels (2s{sup 2}){sup 1}S, (2p{sup 2}){sup 1}D, and (2s2p){sup 1}P. A special out-of-plane geometry is used where the ejected electrons are emitted in a plane perpendicular to the scattered electron direction. The kinematics are chosen so that this plane contains the momentum-transfer direction. While the recoil peak almost vanishes in the angular distribution for direct ionization, it remains significant for the autoionizing levels and exhibits a characteristic shape for each orbital angular momentum L=0,1,2. A second-order model in the projectile-target interaction correctly reproduces the observed magnitudes of themore » recoil peaks, but is a factor of 2 too large in the central out-of-plane region. Observed (e,2e) energy spectra for the three resonances over the full angular range are well reproduced by the second-order calculation. Calculations using a first-order model fail to reproduce both the magnitudes of the recoil peaks and the spectral line profiles.« less

Photon migration through fetal head in utero using continuous wave, near infrared spectroscopy: clinical and experimental model studies

NASA Astrophysics Data System (ADS)

Ramanujam, Nirmala; Vishnoi, Gargi; Hielscher, Andreas H.; Rode, Martha; Forouzan, Iraj; Chance, Britton

2000-04-01

Near infrared (NIR) measurements were made from the maternal abdomen (clinical studies) and laboratory tissue phantoms (experimental studies) to gain insight into photon migration through the fetal head in utero. Specifically, a continuous wave spectrometer was modified and employed to make NIR measurements at 760 and 850 nm, at a large (10 cm) and small (2.5/4 cm) source-detector separation, simultaneously, on the maternal abdomen, directly above the fetal head. A total of 19 patients were evaluated, whose average gestational age and fetal head depth, were 37 weeks +/- 3 and 2.25 cm +/- 0.7, respectively. At the large source-detector separation, the photons are expected to migrate through both the underlying maternal and fetal tissues before being detected at the surface, while at the short source-detector separation, the photons are expected to migrate primarily through the superficial maternal tissues before being detected. Second, similar NIR measurements were made on laboratory tissue phantoms, with variable optical properties and physical geometries. The variable optical properties were obtained using different concentrations of India ink and Intralipid in water, while the variable physical geometries were realized by employing glass containers of different shapes and sizes. Third, the NIR measurements, which were made on the laboratory tissue phantoms, were compared to the NIR measurements made on the maternal abdomen to determine which tissue phantom best simulates the photon migration path through the fetal head in utero. The results of the comparison were used to provide insight into the optical properties and physical geometry of the maternal and fetal tissues in the photon migration path.

Effects of Second-Order Hydrodynamics on a Semisubmersible Floating Offshore Wind Turbine: Preprint

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

Bayati, I.; Jonkman, J.; Robertson, A.

2014-07-01

The objective of this paper is to assess the second-order hydrodynamic effects on a semisubmersible floating offshore wind turbine. Second-order hydrodynamics induce loads and motions at the sum- and difference-frequencies of the incident waves. These effects have often been ignored in offshore wind analysis, under the assumption that they are significantly smaller than first-order effects. The sum- and difference-frequency loads can, however, excite eigenfrequencies of the system, leading to large oscillations that strain the mooring system or vibrations that cause fatigue damage to the structure. Observations of supposed second-order responses in wave-tank tests performed by the DeepCwind consortium at themore » MARIN offshore basin suggest that these effects might be more important than originally expected. These observations inspired interest in investigating how second-order excitation affects floating offshore wind turbines and whether second-order hydrodynamics should be included in offshore wind simulation tools like FAST in the future. In this work, the effects of second-order hydrodynamics on a floating semisubmersible offshore wind turbine are investigated. Because FAST is currently unable to account for second-order effects, a method to assess these effects was applied in which linearized properties of the floating wind system derived from FAST (including the 6x6 mass and stiffness matrices) are used by WAMIT to solve the first- and second-order hydrodynamics problems in the frequency domain. The method has been applied to the OC4-DeepCwind semisubmersible platform, supporting the NREL 5-MW baseline wind turbine. The loads and response of the system due to the second-order hydrodynamics are analysed and compared to first-order hydrodynamic loads and induced motions in the frequency domain. Further, the second-order loads and induced response data are compared to the loads and motions induced by aerodynamic loading as solved by FAST.« less

Higher Order, Hybrid BEM/FEM Methods Applied to Antenna Modeling

NASA Technical Reports Server (NTRS)

Fink, P. W.; Wilton, D. R.; Dobbins, J. A.

2002-01-01

In this presentation, the authors address topics relevant to higher order modeling using hybrid BEM/FEM formulations. The first of these is the limitation on convergence rates imposed by geometric modeling errors in the analysis of scattering by a dielectric sphere. The second topic is the application of an Incomplete LU Threshold (ILUT) preconditioner to solve the linear system resulting from the BEM/FEM formulation. The final tOpic is the application of the higher order BEM/FEM formulation to antenna modeling problems. The authors have previously presented work on the benefits of higher order modeling. To achieve these benefits, special attention is required in the integration of singular and near-singular terms arising in the surface integral equation. Several methods for handling these terms have been presented. It is also well known that achieving he high rates of convergence afforded by higher order bases may als'o require the employment of higher order geometry models. A number of publications have described the use of quadratic elements to model curved surfaces. The authors have shown in an EFIE formulation, applied to scattering by a PEC .sphere, that quadratic order elements may be insufficient to prevent the domination of modeling errors. In fact, on a PEC sphere with radius r = 0.58 Lambda(sub 0), a quartic order geometry representation was required to obtain a convergence benefi.t from quadratic bases when compared to the convergence rate achieved with linear bases. Initial trials indicate that, for a dielectric sphere of the same radius, - requirements on the geometry model are not as severe as for the PEC sphere. The authors will present convergence results for higher order bases as a function of the geometry model order in the hybrid BEM/FEM formulation applied to dielectric spheres. It is well known that the system matrix resulting from the hybrid BEM/FEM formulation is ill -conditioned. For many real applications, a good preconditioner is required to obtain usable convergence from an iterative solver. The authors have examined the use of an Incomplete LU Threshold (ILUT) preconditioner . to solver linear systems stemming from higher order BEM/FEM formulations in 2D scattering problems. Although the resulting preconditioner provided aD excellent approximation to the system inverse, its size in terms of non-zero entries represented only a modest improvement when compared with the fill-in associated with a sparse direct solver. Furthermore, the fill-in of the preconditioner could not be substantially reduced without the occurrence of instabilities. In addition to the results for these 2D problems, the authors will present iterative solution data from the application of the ILUT preconditioner to 3D problems.

Lagrangian and Hamiltonian constraints for guiding-center Hamiltonian theories

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

Tronko, Natalia; Brizard, Alain J.

A consistent guiding-center Hamiltonian theory is derived by Lie-transform perturbation method, with terms up to second order in magnetic-field nonuniformity. Consistency is demonstrated by showing that the guiding-center transformation presented here satisfies separate Jacobian and Lagrangian constraints that have not been explored before. A new first-order term appearing in the guiding-center phase-space Lagrangian is identified through a calculation of the guiding-center polarization. It is shown that this new polarization term also yields a simpler expression of the guiding-center toroidal canonical momentum, which satisfies an exact conservation law in axisymmetric magnetic geometries. Finally, an application of the guiding-center Lagrangian constraint onmore » the guiding-center Hamiltonian yields a natural interpretation for its higher-order corrections.« less

3D printed, bio-inspired prototypes and analytical models for structured suture interfaces with geometrically-tuned deformation and failure behavior

NASA Astrophysics Data System (ADS)

Lin, Erica; Li, Yaning; Ortiz, Christine; Boyce, Mary C.

2014-12-01

Geometrically structured interfaces in nature possess enhanced, and often surprising, mechanical properties, and provide inspiration for materials design. This paper investigates the mechanics of deformation and failure mechanisms of suture interface designs through analytical models and experiments on 3D printed polymer physical prototypes. Suture waveforms with generalized trapezoidal geometries (trapezoidal, rectangular, anti-trapezoidal, and triangular) are studied and characterized by several important geometric parameters: the presence or absence of a bonded tip region, the tip angle, and the geometry. It is shown that a wide range (in some cases as great as an order of magnitude) in stiffness, strength, and toughness is achievable dependent on tip bonding, tip angle, and geometry. Suture interfaces with a bonded tip region exhibit a higher initial stiffness due to the greater load bearing by the skeletal teeth, a double peak in the stress-strain curve corresponding to the failure of the bonded tip and the failure of the slanted interface region or tooth, respectively, and an additional failure and toughening mechanism due to the failure of the bonded tip. Anti-trapezoidal geometries promote the greatest amplification of properties for suture interfaces with a bonded tip due the large tip interface area. The tip angle and geometry govern the stress distributions in the teeth and the ratio of normal to shear stresses in the interfacial layers, which together determine the failure mechanism of the interface and/or the teeth. Rectangular suture interfaces fail by simple shearing of the interfaces. Trapezoidal and triangular suture interfaces fail by a combination of shear and tensile normal stresses in the interface, leading to plastic deformation, cavitation events, and subsequent stretching of interface ligaments with mostly elastic deformation in the teeth. Anti-trapezoidal suture interfaces with small tip angles have high stress concentrations in the teeth and fail catastrophically by tooth failure, whereas larger tip angles exhibit a shear failure of the interfaces. Therefore, larger tip angles and trapezoidal or triangular geometries promote graceful failure, and smaller tip angles and anti-trapezoidal geometries promote more brittle-like failure. This dependence is reminiscent of biological systems, which exhibit a range of failure behaviors with limited materials and varied geometry. Triangular geometries uniquely exhibit uniform stress distributions in its teeth and promote the greatest amplification of mechanical properties. In both the bonded and unbonded cases, the predictions from the presented analytical models and experimental results on 3D printed prototypes show excellent agreement. This validates the analytical models and allows for the models to be used as a tool for the design of new materials and interfaces with tailored mechanical behavior.

A Least-Squares Transport Equation Compatible with Voids

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

Hansen, Jon; Peterson, Jacob; Morel, Jim

Standard second-order self-adjoint forms of the transport equation, such as the even-parity, odd-parity, and self-adjoint angular flux equation, cannot be used in voids. Perhaps more important, they experience numerical convergence difficulties in near-voids. Here we present a new form of a second-order self-adjoint transport equation that has an advantage relative to standard forms in that it can be used in voids or near-voids. Our equation is closely related to the standard least-squares form of the transport equation with both equations being applicable in a void and having a nonconservative analytic form. However, unlike the standard least-squares form of the transportmore » equation, our least-squares equation is compatible with source iteration. It has been found that the standard least-squares form of the transport equation with a linear-continuous finite-element spatial discretization has difficulty in the thick diffusion limit. Here we extensively test the 1D slab-geometry version of our scheme with respect to void solutions, spatial convergence rate, and the intermediate and thick diffusion limits. We also define an effective diffusion synthetic acceleration scheme for our discretization. Our conclusion is that our least-squares S n formulation represents an excellent alternative to existing second-order S n transport formulations« less

Birefringence of wood at terahertz frequencies

NASA Astrophysics Data System (ADS)

Todoruk, Tara M.; Schneider, Jon; Hartley, Ian D.; Reid, Matthew

2008-06-01

Fibre content of solid wood plays an important role in the wood products industry in terms of value. Additionally, fibre structure in composite wood products such as Oriented Strand Board (OSB) and paper products plays an important role in terms of strength properties. The effect of moisture content on wood properties is important in the manufacturing process and final product performance, and therefore its effect on the birefringence is of considerable interest. Since solid wood exhibits strong birefringence at terahertz frequencies, there may be potential applications of terahertz spectroscopy to fibre content and structure sensing. There are two potential sources for this strong birefringence: (i) form birefringence resulting from the porous structure of solid wood and (ii) intrinsic birefringence resulting from the dielectric properties of the material itself. In this report, the variability of birefringence within and between species, the dependence of the birefringence on moisture content and the relative contributions from form and intrinsic birefringence are examined. In order to clarify the role of these contributions to the measured birefringence, polarized terahertz reflection spectroscopy is examined and compared to the results obtained in a transmission geometry. Comparison of the birefringence measured in transmission and reflection geometries suggests that form birefringence may dominate.

A mathematical study of a random process proposed as an atmospheric turbulence model

NASA Technical Reports Server (NTRS)

Sidwell, K.

1977-01-01

A random process is formed by the product of a local Gaussian process and a random amplitude process, and the sum of that product with an independent mean value process. The mathematical properties of the resulting process are developed, including the first and second order properties and the characteristic function of general order. An approximate method for the analysis of the response of linear dynamic systems to the process is developed. The transition properties of the process are also examined.

Dipolar Second-Order Nonlinear Optical Chromophores Containing Ferrocene, Octamethylferrocene, and Ruthenocene Donors and Strong π-Acceptors: Crystal Structures and Comparison of π-Donor Strengths

PubMed Central

Kinnibrugh, Tiffany L.; Salman, Seyhan; Getmanenko, Yulia A.; Coropceanu, Veaceslav; Porter, William W.; Timofeeva, Tatiana V.; Matzger, Adam J.; Brédas, Jean-Luc; Marder, Seth R.; Barlow, Stephen

2009-01-01

Crystal structures have been determined for six dipolar polyene chromophores with metallocenyl – ferrocenyl (Fc), octamethylferrocenyl (Fc″), or ruthenocenyl (Rc) – donors and strong heterocyclic acceptors based on 1,3-diethyl-2-thiobarbituric acid or 3-dicyanomethylidene-2,3-dihydrobenzothiophene-1,1-dioxide. In each case, crystals were found to belong to centrosymmetric space groups. For one example, polymer-induced heteronucleation revealed the existence of two additional polymorphs, which were inactive in second-harmonic generation, suggesting that they were also centrosymmetric. The bond-length alternations between the formally double and single bonds of the polyene bridges are reduced compared to simple polyenes, indicating significant contribution from charge-separated resonance structures, although the metallocenes are not significantly distorted towards the [(η6-fulvene)(η5-cyclopentadienyl)metal(II)]+ extreme. DFT geometries are in excellent agreement with those determined crystallographically; while the π-donor strengths of the three metallocenyl groups are insufficiently different to result in detectable differences in the crystallographic bond-length alternations, the DFT geometries, as well as DFT-calculations of partial charges for atoms, suggest that π-donor strength decreases in the order Fc″ ≫ Fc > Rc. NMR, IR and electrochemical evidence also suggests that octamethylferrocenyl is the stronger π-donor, exhibiting similar π-donor strength to a p-(dialkylamino)phenyl group, while ferrocenyl and ruthenocenyl show very similar π-donor strengths to one another in chromophores of this type. PMID:20047010

Preparation of nanocrystals and nanocomposites of nanocrystal-conjugated polymer, and their photophysical properties in confined geometries

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

Xu, Jun

2007-01-01

Semiconductors nanocrystals (NCs), also called quantum dots (QDs), have attracted tremendous interest over the past decade in the fields of physics, chemistry, and engineering. Due to the quantum-confined nature of QDs, the variation of particle size provides continuous and predictable changes in fluorescence emission. On the other hand, conjugated polymers (CPs) have been extensively studied for two decades due to their semiconductor-like optical and electronic properties. The electron and energy transfer between NCs and CPs occur in solar cells and light emitting diodes (LEDs), respectively. Placing CPs in direct contact with a NC (i.e., preparing NC-CP nanocomposites) carries advantage overmore » cases where NC aggregation dominates. Such NC-CP nanocomposites possess a well-defined interface that significantly promotes the charge or energy transfer between these two components. However, very few studies have centered on such direct integration. We prepared NCs and NC-CP nanocomposites based on heck coupling and investigated the energy and charge transfer between semiconductor NCs (i.e., CdSe QDs), CPs (i.e., poly(3-hexyl thiophene) (P3HT)) in the nanocomposites in confined geometries. Two novel strategies were used to confine NC and/or NC-CP nanocomposites: (a) directly immobilizing nanohybrids, QDs and nanorods in nanoscopic porous alumina membrane (PAM) , and (b) confining the QDs and CPs in sphere-on-flat geometry to induce self-assembly. While investigating the confinement effect, gradient concentric ring patterns of high regularity form spontaneously simply by allowing a droplet of solution containing either conjugated polymer or semiconductor nanocrystal in a consecutive stick-slip mothion in a confined geometry. Such constrained evaporation can be utilized as a simple, cheap, and robust strategy for self-assembling various materials with easily tailored optical and electronic properties into spatially ordered, two-dimensional patterns. These self-organized patterns of functional nanoscale materials over large areas offer a tremendous potential for applications in optoelectronic devices, LEDs, solar cells, and biosensors. Meanwhile, spherical nanocrystals (i.e. CdSe/ZnS core/shell QDs) were placed in a hexagonal array of highly ordered cylindrical nanopores of PAMs by a simple dip-coating method and vacuum suction process, respectively. The fluorescence of CdSe/ZnS QD was retained after being filled inside PAMs and the filling contents were obtained via transmission UV-vis measurements.« less

Modeling of additive manufacturing processes for metals: Challenges and opportunities

DOE PAGES

Francois, Marianne M.; Sun, Amy; King, Wayne E.; ...

2017-01-09

Here, with the technology being developed to manufacture metallic parts using increasingly advanced additive manufacturing processes, a new era has opened up for designing novel structural materials, from designing shapes and complex geometries to controlling the microstructure (alloy composition and morphology). The material properties used within specific structural components are also designable in order to meet specific performance requirements that are not imaginable with traditional metal forming and machining (subtractive) techniques.

An electrostatically and a magnetically confined electron gun lens system

NASA Technical Reports Server (NTRS)

Bernius, Mark T.; Man, Kin F.; Chutjian, Ara

1988-01-01

Focal properties, electron trajectory calculations, and geometries are given for two electron 'gun' lens systems that have a variety of applications in, for example, electron-neutral and electron-ion scattering experiments. One nine-lens system utilizes only electrostatic confinement and is capable of focusing electrons onto a fixed target with extremely small divergence angles, over a range of final energies 1-790 eV. The second gun lens system is a simpler three-lens system suitable for use in a uniform, solenoidal magnetic field. While the focusing properties of such a magnetically confined lens systenm are simpler to deal with, the system does illustrate features of electron extraction and Brillouin flow that have not been suitably emphasized in the literature.

Asymptotic analysis of discrete schemes for non-equilibrium radiation diffusion

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

Cui, Xia, E-mail: cui_xia@iapcm.ac.cn; Yuan, Guang-wei; Shen, Zhi-jun

Motivated by providing well-behaved fully discrete schemes in practice, this paper extends the asymptotic analysis on time integration methods for non-equilibrium radiation diffusion in [2] to space discretizations. Therein studies were carried out on a two-temperature model with Larsen's flux-limited diffusion operator, both the implicitly balanced (IB) and linearly implicit (LI) methods were shown asymptotic-preserving. In this paper, we focus on asymptotic analysis for space discrete schemes in dimensions one and two. First, in construction of the schemes, in contrast to traditional first-order approximations, asymmetric second-order accurate spatial approximations are devised for flux-limiters on boundary, and discrete schemes with second-ordermore » accuracy on global spatial domain are acquired consequently. Then by employing formal asymptotic analysis, the first-order asymptotic-preserving property for these schemes and furthermore for the fully discrete schemes is shown. Finally, with the help of manufactured solutions, numerical tests are performed, which demonstrate quantitatively the fully discrete schemes with IB time evolution indeed have the accuracy and asymptotic convergence as theory predicts, hence are well qualified for both non-equilibrium and equilibrium radiation diffusion. - Highlights: • Provide AP fully discrete schemes for non-equilibrium radiation diffusion. • Propose second order accurate schemes by asymmetric approach for boundary flux-limiter. • Show first order AP property of spatially and fully discrete schemes with IB evolution. • Devise subtle artificial solutions; verify accuracy and AP property quantitatively. • Ideas can be generalized to 3-dimensional problems and higher order implicit schemes.« less

A Brief History of Non-Euclidean Geometry

ERIC Educational Resources Information Center

Marshall, Daniel; Scott, Paul

2004-01-01

Around 300 BC, Euclid wrote "The Elements", a major treatise on the geometry of the time, and what would be considered "geometry" for many years after. Arguably "The Elements" is the second most read book of the western world, falling short only to The Bible. In his book, Euclid states five postulates of geometry which he uses as the foundation…

GPU-accelerated depth map generation for X-ray simulations of complex CAD geometries

NASA Astrophysics Data System (ADS)

Grandin, Robert J.; Young, Gavin; Holland, Stephen D.; Krishnamurthy, Adarsh

2018-04-01

Interactive x-ray simulations of complex computer-aided design (CAD) models can provide valuable insights for better interpretation of the defect signatures such as porosity from x-ray CT images. Generating the depth map along a particular direction for the given CAD geometry is the most compute-intensive step in x-ray simulations. We have developed a GPU-accelerated method for real-time generation of depth maps of complex CAD geometries. We preprocess complex components designed using commercial CAD systems using a custom CAD module and convert them into a fine user-defined surface tessellation. Our CAD module can be used by different simulators as well as handle complex geometries, including those that arise from complex castings and composite structures. We then make use of a parallel algorithm that runs on a graphics processing unit (GPU) to convert the finely-tessellated CAD model to a voxelized representation. The voxelized representation can enable heterogeneous modeling of the volume enclosed by the CAD model by assigning heterogeneous material properties in specific regions. The depth maps are generated from this voxelized representation with the help of a GPU-accelerated ray-casting algorithm. The GPU-accelerated ray-casting method enables interactive (> 60 frames-per-second) generation of the depth maps of complex CAD geometries. This enables arbitrarily rotation and slicing of the CAD model, leading to better interpretation of the x-ray images by the user. In addition, the depth maps can be used to aid directly in CT reconstruction algorithms.

Inexact trajectory planning and inverse problems in the Hamilton–Pontryagin framework

PubMed Central

Burnett, Christopher L.; Holm, Darryl D.; Meier, David M.

2013-01-01

We study a trajectory-planning problem whose solution path evolves by means of a Lie group action and passes near a designated set of target positions at particular times. This is a higher-order variational problem in optimal control, motivated by potential applications in computational anatomy and quantum control. Reduction by symmetry in such problems naturally summons methods from Lie group theory and Riemannian geometry. A geometrically illuminating form of the Euler–Lagrange equations is obtained from a higher-order Hamilton–Pontryagin variational formulation. In this context, the previously known node equations are recovered with a new interpretation as Legendre–Ostrogradsky momenta possessing certain conservation properties. Three example applications are discussed as well as a numerical integration scheme that follows naturally from the Hamilton–Pontryagin principle and preserves the geometric properties of the continuous-time solution. PMID:24353467

All-electron molecular Dirac-Hartree-Fock calculations - Properties of the group IV monoxides GeO, SnO, and PbO

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.

1993-01-01

Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

All-electron molecular Dirac-Hartree-Fock calculations: Properties of the group IV monoxides GeO, SnO and PbO

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.

1991-01-01

Dirac-Hartree-Fock calculations have been carried out on the ground states of the group IV monoxides GeO, SnO and PbO. Geometries, dipole moments and infrared data are presented. For comparison, nonrelativistic, first-order perturbation and relativistic effective core potential calculations have also been carried out. Where appropriate the results are compared with the experimental data and previous calculations. Spin-orbit effects are of great importance for PbO, where first-order perturbation theory including only the mass-velocity and Darwin terms is inadequate to predict the relativistic corrections to the properties. The relativistic effective core potential results show a larger deviation from the all-electron values than for the hydrides, and confirm the conclusions drawn on the basis of the hydride calculations.

Large-eddy simulation of flow past a circular cylinder

NASA Technical Reports Server (NTRS)

Mittal, R.

1995-01-01

Some of the most challenging applications of large-eddy simulation are those in complex geometries where spectral methods are of limited use. For such applications more conventional methods such as finite difference or finite element have to be used. However, it has become clear in recent years that dissipative numerical schemes which are routinely used in viscous flow simulations are not good candidates for use in LES of turbulent flows. Except in cases where the flow is extremely well resolved, it has been found that upwind schemes tend to damp out a significant portion of the small scales that can be resolved on the grid. Furthermore, it has been found that even specially designed higher-order upwind schemes that have been used successfully in the direct numerical simulation of turbulent flows produce too much dissipation when used in conjunction with large-eddy simulation. The objective of the current study is to perform a LES of incompressible flow past a circular cylinder at a Reynolds number of 3900 using a solver which employs an energy-conservative second-order central difference scheme for spatial discretization and compare the results obtained with those of Beaudan & Moin (1994) and with the experiments in order to assess the performance of the central scheme for this relatively complex geometry.

A symmetric integral identity for Bessel functions with applications to integral geometry

NASA Astrophysics Data System (ADS)

Salman, Yehonatan

2017-12-01

In the article of Kunyansky (Inverse Probl 23(1):373-383, 2007) a symmetric integral identity for Bessel functions of the first and second kind was proved in order to obtain an explicit inversion formula for the spherical mean transform where our data is given on the unit sphere in Rn . The aim of this paper is to prove an analogous symmetric integral identity in case where our data for the spherical mean transform is given on an ellipse E in R2 . For this, we will use the recent results obtained by Cohl and Volkmer (J Phys A Math Theor 45:355204, 2012) for the expansions into eigenfunctions of Bessel functions of the first and second kind in elliptical coordinates.

Numerical and experimental investigation of the effect of geometry on combustion characteristics of solid-fuel ramjet

NASA Astrophysics Data System (ADS)

Gong, Lunkun; Chen, Xiong; Musa, Omer; Yang, Haitao; Zhou, Changsheng

2017-12-01

Numerical and experimental investigation on the solid-fuel ramjet was carried out to study the effect of geometry on combustion characteristics. The two-dimensional axisymmetric program developed in the present study adopted finite rate chemistry and second-order moment turbulence-chemistry models, together with k-ω shear stress transport (SST) turbulence model. Experimental data were obtained by burning cylindrical polyethylene using a connected pipe facility. The simulation results show that a fuel-rich zone near the solid fuel surface and an air-rich zone in the core exist in the chamber, and the chemical reactions occur mainly in the interface of this two regions; The physical reasons for the effect of geometry on regression rate is the variation of turbulent viscosity due to the geometry change. Port-to-inlet diameter ratio is the main parameter influencing the turbulent viscosity, and a linear relationship between port-to-inlet diameter and regression rate were obtained. The air mass flow rate and air-fuel ratio are the main influencing factors on ramjet performances. Based on the simulation results, the correlations between geometry and air-fuel ratio were obtained, and the effect of geometry on ramjet performances was analyzed according to the correlation. Three-dimensional regression rate contour obtained experimentally indicates that the regression rate which shows axisymmetric distribution due to the symmetry structure increases sharply, followed by slow decrease in axial direction. The radiation heat transfer in recirculation zone cannot be ignored. Compared with the experimental results, the deviations of calculated average regression rate and characteristic velocity are about 5%. Concerning the effect of geometry on air-fuel ratio, the deviations between experimental and theoretical results are less than 10%.

Electromagnetic properties of material coated surfaces

NASA Technical Reports Server (NTRS)

Beard, L.; Berrie, J.; Burkholder, R.; Dominek, A.; Walton, E.; Wang, N.

1989-01-01

The electromagnetic properties of material coated conducting surfaces were investigated. The coating geometries consist of uniform layers over a planar surface, irregularly shaped formations near edges and randomly positioned, electrically small, irregularly shaped formations over a surface. Techniques to measure the scattered field and constitutive parameters from these geometries were studied. The significance of the scattered field from these geometries warrants further study.

Reduced order model based on principal component analysis for process simulation and optimization

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

Lang, Y.; Malacina, A.; Biegler, L.

2009-01-01

It is well-known that distributed parameter computational fluid dynamics (CFD) models provide more accurate results than conventional, lumped-parameter unit operation models used in process simulation. Consequently, the use of CFD models in process/equipment co-simulation offers the potential to optimize overall plant performance with respect to complex thermal and fluid flow phenomena. Because solving CFD models is time-consuming compared to the overall process simulation, we consider the development of fast reduced order models (ROMs) based on CFD results to closely approximate the high-fidelity equipment models in the co-simulation. By considering process equipment items with complicated geometries and detailed thermodynamic property models,more » this study proposes a strategy to develop ROMs based on principal component analysis (PCA). Taking advantage of commercial process simulation and CFD software (for example, Aspen Plus and FLUENT), we are able to develop systematic CFD-based ROMs for equipment models in an efficient manner. In particular, we show that the validity of the ROM is more robust within well-sampled input domain and the CPU time is significantly reduced. Typically, it takes at most several CPU seconds to evaluate the ROM compared to several CPU hours or more to solve the CFD model. Two case studies, involving two power plant equipment examples, are described and demonstrate the benefits of using our proposed ROM methodology for process simulation and optimization.« less

FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 7-chloro-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one.

PubMed

Muthu, S; Prasath, M; Paulraj, E Isac; Balaji, R Arun

2014-01-01

The Fourier Transform infrared and Fourier Transform Raman spectra of 7-chloro-5 (2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one (7C3D4B) were recorded in the regions 4000-400 and 4000-100 cm(-1), respectively. The appropriate theoretical spectrograms for the IR and Raman spectra of the title molecule were also constructed. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with experimental IR spectra and they supported each other. Stability of the molecule arising from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond-like weak interaction has been analyzed using natural bond orbital (NBO) analysis by using B3LYP/6-31G(d,p) method. The results show that electron density (ED) in the σ* and π* antibonding orbitals and second-order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ, and Δα) are calculated using HF/6-31G(d,p) and B3LYP/6-31G(d,p) methods based on the finite-field approach. Copyright © 2013 Elsevier B.V. All rights reserved.

Analysis and simulation of the I C engine Otto cycle using the second law of thermodynamics

NASA Astrophysics Data System (ADS)

Abdel-Rahim, Y. M.

The present investigation is an application of the second law of thermodynamics to the spark ignition engine cycle. A comprehensive thermodynamic analysis of the air standard cycle is conducted using the first and second laws of thermodynamics, the ideal gas equation of state and the perfect gas properties for air. The study investigates the effect of the cycle parameters on the cycle performance reflected by the first and second law efficiencies, the heat added, the work done, the available energy added as well as the history of the internal, available and unavailable energies along the cycle. The study shows that the second law efficiency is a function of the compression ratio, the initial temperature, the maximum temperature as well as the dead state temperature. A non-dimensional comprehensive thermodynamic simulation model for the actual Otto cycle is developed to study the effects of the design and operating parameters of the cycle on the cycle performance. The analysis takes into account engine geometry, mixture strength, heat transfer, piston motion, engine speed, mechanical friction, spark advance and combustion duration.

TH-E-BRE-07: Development of Dose Calculation Error Predictors for a Widely Implemented Clinical Algorithm

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

Egan, A; Laub, W

2014-06-15

Purpose: Several shortcomings of the current implementation of the analytic anisotropic algorithm (AAA) may lead to dose calculation errors in highly modulated treatments delivered to highly heterogeneous geometries. Here we introduce a set of dosimetric error predictors that can be applied to a clinical treatment plan and patient geometry in order to identify high risk plans. Once a problematic plan is identified, the treatment can be recalculated with more accurate algorithm in order to better assess its viability. Methods: Here we focus on three distinct sources dosimetric error in the AAA algorithm. First, due to a combination of discrepancies inmore » smallfield beam modeling as well as volume averaging effects, dose calculated through small MLC apertures can be underestimated, while that behind small MLC blocks can overestimated. Second, due the rectilinear scaling of the Monte Carlo generated pencil beam kernel, energy is not properly transported through heterogeneities near, but not impeding, the central axis of the beamlet. And third, AAA overestimates dose in regions very low density (< 0.2 g/cm{sup 3}). We have developed an algorithm to detect the location and magnitude of each scenario within the patient geometry, namely the field-size index (FSI), the heterogeneous scatter index (HSI), and the lowdensity index (LDI) respectively. Results: Error indices successfully identify deviations between AAA and Monte Carlo dose distributions in simple phantom geometries. Algorithms are currently implemented in the MATLAB computing environment and are able to run on a typical RapidArc head and neck geometry in less than an hour. Conclusion: Because these error indices successfully identify each type of error in contrived cases, with sufficient benchmarking, this method can be developed into a clinical tool that may be able to help estimate AAA dose calculation errors and when it might be advisable to use Monte Carlo calculations.« less

Apparatus and methods for using achromatic phase matching at high orders of dispersion

DOEpatents

Richman, Bruce; Trebino, Rick; Bisson, Scott; Sidick, Erkin

2001-01-01

Achromatic phase-matching (APM) is used for efficiently multiplying the frequency of broad bandwidth light by using a nonlinear optical medium comprising a second-harmonic generation (SHG) crystal. Stationary optical elements whose configuration, properties, and arrangement have been optimized to match the dispersion characteristics of the SHG crystal to at least the second order. These elements include a plurality of prismatic elements for directing an input light beam onto the SHG crystal such that each ray wavelength is aligned to match the phase-matching angle for the crystal at each wavelength of light to at least the second order and such that every ray wavelength overlap within the crystal.

Optical response of semiconductors in a dc-electric field

NASA Astrophysics Data System (ADS)

Prussel, Lucie; Veniard, Valerie

A deep understanding of the optical properties of solids is crucial for the improvement of nonlinear materials and devices. It offers the opportunity to search for new materials with specific properties. One way to tune some of those properties is to apply an electrostatic field. This gives rise to electro-optic effects. The most known among those is the Pockel or linear electro-optic effect (LEO), which is a second order response property described by the susceptibility χ (2) (- ω ω , 0) . An important nonlinear process is the second harmonic generation (SHG), where two photons are absorbed by the material. While this process is sensitive to the symmetry of the material, adding a static field would enable a nonlinear response from every material, including centrosymmetric ones. This happens through a third order process, named EFISH (Electric Field Induced Second Harmonic) for which the susceptibility of interest is χ (3) (- 2 ω ω , ω , 0) . We have developed a theoretical approach and a numerical tool to study these two nonlinear properties (LEO and EFISH) in the context of Time-dependent Density Functional Theory (TDDFT), and we have applied it to the case of bulk SiC and GaAs as well as layered systems such as Ge/SiGe.

Deciphering the nonlocal entanglement entropy of fracton topological orders

NASA Astrophysics Data System (ADS)

Shi, Bowen; Lu, Yuan-Ming

2018-04-01

The ground states of topological orders condense extended objects and support topological excitations. This nontrivial property leads to nonzero topological entanglement entropy Stopo for conventional topological orders. Fracton topological order is an exotic class of models which is beyond the description of TQFT. With some assumptions about the condensates and the topological excitations, we derive a lower bound of the nonlocal entanglement entropy Snonlocal (a generalization of Stopo). The lower bound applies to Abelian stabilizer models including conventional topological orders as well as type-I and type-II fracton models, and it could be used to distinguish them. For fracton models, the lower bound shows that Snonlocal could obtain geometry-dependent values, and Snonlocal is extensive for certain choices of subsystems, including some choices which always give zero for TQFT. The stability of the lower bound under local perturbations is discussed.

Adsorption of bentazon on CAT and CARBOPAL activated carbon: Experimental and computational study

NASA Astrophysics Data System (ADS)

Spaltro, Agustín; Simonetti, Sandra; Torrellas, Silvia Alvarez; Rodriguez, Juan Garcia; Ruiz, Danila; Juan, Alfredo; Allegretti, Patricia

2018-03-01

Removal of the bentazon by adsorption on two different types of activated carbon was investigated under various experimental conditions.Kinetics of adsorption is followed and the adsorption isotherms of the pesticide are determined. The effects of the changes in pH, ionic strength and temperature are analyzed. Computational simulation was employed to analyze the geometry and the energy of pesticide absorption on activated carbon. Concentration of bentazon decreases while increase all the variables, from the same initial concentration. Experimental data for equilibrium was analyzed by three models: Langmuir, Freundlich and Guggenheim-Anderson-de Boer isotherms. Pseudo-first and pseudo-second-order kinetics are tested with the experimental data, and pseudo-second-order kinetics was the best for the adsorption of bentazon by CAT and CARBOPAL with coefficients of correlation R2 = 0.9996 and R2 = 0.9993, respectively. The results indicated that both CAT and CARBOPAL are very effective for the adsorption of bentazon from aqueous solutions, but CAT carbon has the greater capacity.

Molecular hyperpolarizabilities of new bimetallic ferrocenyl derivatives

NASA Astrophysics Data System (ADS)

Loucif-Saïbi, R.; Delaire, J. A.; Bonazzola, L.; Doisneau, G.; Balavoine, G.; Fillebeen-Khan, T.; Ledoux, I.; Puccetti, G.

1992-11-01

We have investigated the influence of complexation of ferrocenyl derivatives on the second-order hyperpolarizabilities β. This was performed using dc electric field induced second harmonic generation (EFISHG) technique at 1.34 and 1.9 μm. For these new bimetallic ferrocenyl derivatives, significantly increased β values were observed. Our best β value (123.5 × 10 -30 esu at 1.34 μm) is comparable to the highest reported values for organometallic complexes. The nature of the second metal ion has a weak influence on the β values, in consequence to the change of geometry of the associated complex. The validity of the two-level model has been examined in detail: we found that it applies fairly well for the monometallic complexes if one takes into account only the low energy MLCT transition but the contribution of upper levels cannot be ruled out for bimetallic complexes.

Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Győrffy, Werner; Knizia, Gerald; Werner, Hans-Joachim

2017-12-01

We present the theory and algorithms for computing analytical energy gradients for explicitly correlated second-order Møller-Plesset perturbation theory (MP2-F12). The main difficulty in F12 gradient theory arises from the large number of two-electron integrals for which effective two-body density matrices and integral derivatives need to be calculated. For efficiency, the density fitting approximation is used for evaluating all two-electron integrals and their derivatives. The accuracies of various previously proposed MP2-F12 approximations [3C, 3C(HY1), 3*C(HY1), and 3*A] are demonstrated by computing equilibrium geometries for a set of molecules containing first- and second-row elements, using double-ζ to quintuple-ζ basis sets. Generally, the convergence of the bond lengths and angles with respect to the basis set size is strongly improved by the F12 treatment, and augmented triple-ζ basis sets are sufficient to closely approach the basis set limit. The results obtained with the different approximations differ only very slightly. This paper is the first step towards analytical gradients for coupled-cluster singles and doubles with perturbative treatment of triple excitations, which will be presented in the second part of this series.

Analytical RISM-MP2 free energy gradient method: Application to the Schlenk equilibrium of Grignard reagent

NASA Astrophysics Data System (ADS)

Mori, Toshifumi; Kato, Shigeki

2007-03-01

We present a method to evaluate the analytical gradient of reference interaction site model Møller-Plesset second order free energy with respect to solute nuclear coordinates. It is applied to calculate the geometries and energies in the equilibria of the Grignard reagent (CH 3MgCl) in dimethylether solvent. The Mg-Mg and Mg-Cl distances as well as the binding energies of solvents are largely affected by the dynamical electron correlation. The solvent effect on the Schlenk equilibrium is examined.

Miniature drag-force anemometer

NASA Technical Reports Server (NTRS)

Krause, L. N.; Fralick, G. C.

1981-01-01

A miniature drag force anemometer is described which is capable of measuring unsteady as well as steady state velocity head and flow direction. It consists of a cantilevered beam with strain gages located at the base of the beam as the force measuring element. The dynamics of the beam are like those of lightly damped second order system with a natural frequency as high as 40 kilohertz depending on beam geometry and material. The anemometer is used in both forward and reversed flow. Anemometer characteristics and several designs are presented along with discussions of several applications.

Video flow active control by means of adaptive shifted foveal geometries

NASA Astrophysics Data System (ADS)

Urdiales, Cristina; Rodriguez, Juan A.; Bandera, Antonio J.; Sandoval, Francisco

2000-10-01

This paper presents a control mechanism for video transmission that relies on transmitting non-uniform resolution images depending on the delay of the communication channel. These images are built in an active way to keep the areas of interest of the image at the highest resolution available. In order to shift the area of high resolution over the image and to achieve a data structure easy to process by using conventional algorithms, a shifted fovea multi resolution geometry of adaptive size is used. Besides, if delays are nevertheless too high, the different areas of resolution of the image can be transmitted at different rates. A functional system has been developed for corridor surveillance with static cameras. Tests with real video images have proven that the method allows an almost constant rate of images per second as long as the channel is not collapsed.

Optimization of numerical weather/wave prediction models based on information geometry and computational techniques

NASA Astrophysics Data System (ADS)

Galanis, George; Famelis, Ioannis; Kalogeri, Christina

2014-10-01

The last years a new highly demanding framework has been set for environmental sciences and applied mathematics as a result of the needs posed by issues that are of interest not only of the scientific community but of today's society in general: global warming, renewable resources of energy, natural hazards can be listed among them. Two are the main directions that the research community follows today in order to address the above problems: The utilization of environmental observations obtained from in situ or remote sensing sources and the meteorological-oceanographic simulations based on physical-mathematical models. In particular, trying to reach credible local forecasts the two previous data sources are combined by algorithms that are essentially based on optimization processes. The conventional approaches in this framework usually neglect the topological-geometrical properties of the space of the data under study by adopting least square methods based on classical Euclidean geometry tools. In the present work new optimization techniques are discussed making use of methodologies from a rapidly advancing branch of applied Mathematics, the Information Geometry. The latter prove that the distributions of data sets are elements of non-Euclidean structures in which the underlying geometry may differ significantly from the classical one. Geometrical entities like Riemannian metrics, distances, curvature and affine connections are utilized in order to define the optimum distributions fitting to the environmental data at specific areas and to form differential systems that describes the optimization procedures. The methodology proposed is clarified by an application for wind speed forecasts in the Kefaloniaisland, Greece.

Strain Measurements within Fibre Boards. Part II: Strain Concentrations at the Crack Tip of MDF Specimens Tested by the Wedge Splitting Method

PubMed Central

Sinn, Gerhard; Müller, Ulrich; Konnerth, Johannes; Rathke, Jörn

2012-01-01

This is the second part of an article series where the mechanical and fracture mechanical properties of medium density fiberboard (MDF) were studied. While the first part of the series focused on internal bond strength and density profiles, this article discusses the fracture mechanical properties of the core layer. Fracture properties were studied with a wedge splitting setup. The critical stress intensity factors as well as the specific fracture energies were determined. Critical stress intensity factors were calculated from maximum splitting force and two-dimensional isotropic finite elements simulations of the specimen geometry. Size and shape of micro crack zone were measured with electronic laser speckle interferometry. The process zone length was approx. 5 mm. The specific fracture energy was determined to be 45.2 ± 14.4 J/m2 and the critical stress intensity factor was 0.11 ± 0.02 MPa.

Intertwined and vestigial order with ultracold atoms in multiple cavity modes

NASA Astrophysics Data System (ADS)

Gopalakrishnan, Sarang; Shchadilova, Yulia E.; Demler, Eugene

2017-12-01

Atoms in transversely pumped optical cavities "self-organize" by forming a density wave and emitting superradiantly into the cavity mode(s). For a single-mode cavity, the properties of this self-organization transition are well characterized both theoretically and experimentally. Here, we explore the self-organization of a Bose-Einstein condensate in the presence of two cavity modes—a system that recently was realized experimentally [Léonard et al., Nature (London) 543, 87 (2017), 10.1038/nature21067]. We argue that this system can exhibit a "vestigially ordered" phase in which neither cavity mode exhibits superradiance but the cavity modes are mutually phase locked by the atoms. We argue that this vestigially ordered phase should generically be present in multimode cavity geometries.

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

NASA Astrophysics Data System (ADS)

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

2017-06-01

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

Influence of uniaxial single-ion anisotropy on the magnetic and thermal properties of Heisenberg antiferromagnets within unified molecular field theory

NASA Astrophysics Data System (ADS)

Johnston, David C.

2017-03-01

The influence of uniaxial single-ion anisotropy -D Sz2 on the magnetic and thermal properties of Heisenberg antiferromagnets (AFMs) is investigated. The uniaxial anisotropy is treated exactly and the Heisenberg interactions are treated within unified molecular field theory (MFT) [Phys. Rev. B 91, 064427 (2015), 10.1103/PhysRevB.91.064427], where thermodynamic variables are expressed in terms of directly measurable parameters. The properties of collinear AFMs with ordering along the z axis (D >0 ) in applied field Hz=0 are calculated versus D and temperature T , including the ordered moment μ , the Néel temperature TN, the magnetic entropy, internal energy, heat capacity, and the anisotropic magnetic susceptibilities χ∥ and χ⊥ in the paramagnetic (PM) and AFM states. The high-field average magnetization per spin μz(Hz,D ,T ) is found, and the critical field Hc(D ,T ) is derived at which the second-order AFM to PM phase transition occurs. The magnetic properties of the spin-flop (SF) phase are calculated, including the zero-field properties TN(D ) and μ (D ,T ) . The high-field μz(Hz,D ,T ) is determined, together with the associated spin-flop field HSF(D ,T ) at which a second-order SF to PM phase transition occurs. The free energies of the AFM, SF, and PM phases are derived from which Hz-T phase diagrams are constructed. For fJ=-1 and -0.75 , where fJ=θp J/TN J and θp J and TN J are the Weiss temperature in the Curie-Weiss law and the Néel temperature due to exchange interactions alone, respectively, phase diagrams in the Hz-T plane similar to previous results are obtained. However, for fJ=0 we find a topologically different phase diagram where a spin-flop bubble with PM and AFM boundaries occurs at finite Hz and T . Also calculated are properties arising from a perpendicular magnetic field, including the perpendicular susceptibility χ⊥(D ,T ) , the associated effective torque at low fields arising from the -D Sz2 term in the Hamiltonian, the high-field perpendicular magnetization μ⊥, and the perpendicular critical field Hc ⊥ at which the second-order AFM to PM phase transition occurs. In addition to the above results for D >0 , the TN(D ) and ordered moment μ (T ,D ) for collinear AFM ordering along the x axis with D <0 are determined. In order to compare the properties of the above spin systems with those of noninteracting systems with -D Sz2 uniaxial anisotropy with either sign of D , Supplemental Material is provided in which results for the thermal and magnetic properties of such noninteracting spin systems are given.

Comparison of Microinstability Properties for Stellarator Magnetic Geometries

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

G. Rewoldt; L.-P. Ku; W.M. Tang

2005-06-16

The microinstability properties of seven distinct magnetic geometries corresponding to different operating and planned stellarators with differing symmetry properties are compared. Specifically, the kinetic stability properties (linear growth rates and real frequencies) of toroidal microinstabilities (driven by ion temperature gradients and trapped-electron dynamics) are compared, as parameters are varied. The familiar ballooning representation is used to enable efficient treatment of the spatial variations along the equilibrium magnetic field lines. These studies provide useful insights for understanding the differences in the relative strengths of the instabilities caused by the differing localizations of good and bad magnetic curvature and of the presencemore » of trapped particles. The associated differences in growth rates due to magnetic geometry are large for small values of the temperature gradient parameter n identical to d ln T/d ln n, whereas for large values of n, the mode is strongly unstable for all of the different magnetic geometries.« less

AELAS: Automatic ELAStic property derivations via high-throughput first-principles computation

NASA Astrophysics Data System (ADS)

Zhang, S. H.; Zhang, R. F.

2017-11-01

The elastic properties are fundamental and important for crystalline materials as they relate to other mechanical properties, various thermodynamic qualities as well as some critical physical properties. However, a complete set of experimentally determined elastic properties is only available for a small subset of known materials, and an automatic scheme for the derivations of elastic properties that is adapted to high-throughput computation is much demanding. In this paper, we present the AELAS code, an automated program for calculating second-order elastic constants of both two-dimensional and three-dimensional single crystal materials with any symmetry, which is designed mainly for high-throughput first-principles computation. Other derivations of general elastic properties such as Young's, bulk and shear moduli as well as Poisson's ratio of polycrystal materials, Pugh ratio, Cauchy pressure, elastic anisotropy and elastic stability criterion, are also implemented in this code. The implementation of the code has been critically validated by a lot of evaluations and tests on a broad class of materials including two-dimensional and three-dimensional materials, providing its efficiency and capability for high-throughput screening of specific materials with targeted mechanical properties. Program Files doi:http://dx.doi.org/10.17632/f8fwg4j9tw.1 Licensing provisions: BSD 3-Clause Programming language: Fortran Nature of problem: To automate the calculations of second-order elastic constants and the derivations of other elastic properties for two-dimensional and three-dimensional materials with any symmetry via high-throughput first-principles computation. Solution method: The space-group number is firstly determined by the SPGLIB code [1] and the structure is then redefined to unit cell with IEEE-format [2]. Secondly, based on the determined space group number, a set of distortion modes is automatically specified and the distorted structure files are generated. Afterwards, the total energy for each distorted structure is calculated by the first-principles codes, e.g. VASP [3]. Finally, the second-order elastic constants are determined from the quadratic coefficients of the polynomial fitting of the energies vs strain relationships and other elastic properties are accordingly derived. References [1] http://atztogo.github.io/spglib/. [2] A. Meitzler, H.F. Tiersten, A.W. Warner, D. Berlincourt, G.A. Couqin, F.S. Welsh III, IEEE standard on piezoelectricity, Society, 1988. [3] G. Kresse, J. Furthmüller, Phys. Rev. B 54 (1996) 11169.

Stochastic Geometry and Quantum Gravity: Some Rigorous Results

NASA Astrophysics Data System (ADS)

Zessin, H.

The aim of these lectures is a short introduction into some recent developments in stochastic geometry which have one of its origins in simplicial gravity theory (see Regge Nuovo Cimento 19: 558-571, 1961). The aim is to define and construct rigorously point processes on spaces of Euclidean simplices in such a way that the configurations of these simplices are simplicial complexes. The main interest then is concentrated on their curvature properties. We illustrate certain basic ideas from a mathematical point of view. An excellent representation of this area can be found in Schneider and Weil (Stochastic and Integral Geometry, Springer, Berlin, 2008. German edition: Stochastische Geometrie, Teubner, 2000). In Ambjørn et al. (Quantum Geometry Cambridge University Press, Cambridge, 1997) you find a beautiful account from the physical point of view. More recent developments in this direction can be found in Ambjørn et al. ("Quantum gravity as sum over spacetimes", Lect. Notes Phys. 807. Springer, Heidelberg, 2010). After an informal axiomatic introduction into the conceptual foundations of Regge's approach the first lecture recalls the concepts and notations used. It presents the fundamental zero-infinity law of stochastic geometry and the construction of cluster processes based on it. The second lecture presents the main mathematical object, i.e. Poisson-Delaunay surfaces possessing an intrinsic random metric structure. The third and fourth lectures discuss their ergodic behaviour and present the two-dimensional Regge model of pure simplicial quantum gravity. We terminate with the formulation of basic open problems. Proofs are given in detail only in a few cases. In general the main ideas are developed. Sufficiently complete references are given.

Analogy and Dynamic Geometry System Used to Introduce Three-Dimensional Geometry

ERIC Educational Resources Information Center

Mammana, M. F.; Micale, B.; Pennisi, M.

2012-01-01

We present a sequence of classroom activities on Euclidean geometry, both plane and space geometry, used to make three dimensional geometry more catchy and simple. The activity consists of a guided research activity that leads the students to discover unexpected properties of two apparently distant geometrical entities, quadrilaterals and…

Structural Integrity of an Electron Beam Melted Titanium Alloy.

PubMed

Lancaster, Robert; Davies, Gareth; Illsley, Henry; Jeffs, Spencer; Baxter, Gavin

2016-06-14

Advanced manufacturing encompasses the wide range of processes that consist of "3D printing" of metallic materials. One such method is Electron Beam Melting (EBM), a modern build technology that offers significant potential for lean manufacture and a capability to produce fully dense near-net shaped components. However, the manufacture of intricate geometries will result in variable thermal cycles and thus a transient microstructure throughout, leading to a highly textured structure. As such, successful implementation of these technologies requires a comprehensive assessment of the relationships of the key process variables, geometries, resultant microstructures and mechanical properties. The nature of this process suggests that it is often difficult to produce representative test specimens necessary to achieve a full mechanical property characterisation. Therefore, the use of small scale test techniques may be exploited, specifically the small punch (SP) test. The SP test offers a capability for sampling miniaturised test specimens from various discrete locations in a thin-walled component, allowing a full characterisation across a complex geometry. This paper provides support in working towards development and validation strategies in order for advanced manufactured components to be safely implemented into future gas turbine applications. This has been achieved by applying the SP test to a series of Ti-6Al-4V variants that have been manufactured through a variety of processing routes including EBM and investigating the structural integrity of each material and how this controls the mechanical response.

Spherical Harmonic-based Random Fields Based on Real Particle 3D Data: Improved Numerical Algorithm and Quantitative Comparison to Real Particles

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

X Liu; E Garboczi; m Grigoriu

Many parameters affect the cyclone efficiency, and these parameters can have different effects in different flow regimes. Therefore the maximum-efficiency cyclone length is a function of the specific geometry and operating conditions in use. In this study, we obtained a relationship describing the minimum particle diameter or maximum cyclone efficiency by using a theoretical approach based on cyclone geometry and fluid properties. We have compared the empirical predictions with corresponding literature data and observed good agreement. The results address the importance of fluid properties. Inlet and vortex finder cross-sections, cone-apex diameter, inlet Reynolds number and surface roughness are found tomore » be the other important parameters affecting cyclone height. The surface friction coefficient, on the other hand, is difficult to employ in the calculations.We developed a theoretical approach to find the maximum-efficiency heights for cyclones with tangential inlet and we suggested a relation for this height as a function of cyclone geometry and operating parameters. In order to generalize use of the relation, two dimensionless parameters, namely for geometric and operational variables, we defined and results were presented in graphical form such that one can calculate and enter the values of these dimensionless parameters and then can find the maximum efficiency height of his own specific cyclone.« less

Low energy isomers of (H2O)25 from a hierarchical method based on Monte Carlo Temperature Basin Paving and Molecular Tailoring Approaches benchmarked by full MP2 calculations

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

Sahu, Nityananda; Gadre, Shridhar R.; Bandyopadhyay, Pradipta

We report new global minimum candidate structures for the (H2O)25 cluster that are lower in energy than the ones reported previously and correspond to hydrogen bonded networks with 42 hydrogen bonds and an interior, fully coordinated water molecule. These were obtained as a result of a hierarchical approach based on initial Monte Carlo Temperature Basin Paving (MCTBP) sampling of the cluster’s Potential Energy Surface (PES) with the Effective Fragment Potential (EFP), subsequent geometry optimization using the Molecular Tailoring fragmentation Approach (MTA) and final refinement at the second order Møller Plesset perturbation (MP2) level of theory. The MTA geometry optimizations usedmore » between 14 and 18 main fragments with maximum sizes between 11 and 14 water molecules and average size of 10 water molecules, whose energies and gradients were computed at the MP2 level. The MTA-MP2 optimized geometries were found to be quite close (within < 0.5 kcal/mol) to the ones obtained from the MP2 optimization of the whole cluster. The grafting of the MTA-MP2 energies yields electronic energies that are within < 5×10-4 a.u. from the MP2 results for the whole cluster while preserving their energy order. The MTA-MP2 method was also found to reproduce the MP2 harmonic vibrational frequencies in both the HOH bending and the OH stretching regions.« less

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

PubMed

Alarcón-Waess, O

2010-04-14

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

Solar-pumped fiber laser with transverse-excitation geometry

NASA Astrophysics Data System (ADS)

Masuda, Taizo; Iyoda, Mitsuhiro; Yasumatu, Yuta; Yamashita, Tomohiro; Sasaki, Kiyoto; Endo, Masamori

2018-02-01

In this paper, we demonstrate an extremely low-concentrated solar-pumped laser (SPL) that uses a transversely excited fiber laser geometry. To eliminate the need for precise solar tracking with an aggressive cooling system and to considerably increase the number of laser applications, low-concentration factors in SPLs are highly desired. We investigate the intrinsic low-loss property of SiO2 optical fibers; this property can be used to compensate for the extremely low gain coefficient of the weakly-pumped active medium by sunlight. As part of the experimental setup, a 40-m long Nd3+-doped SiO2 fiber coil was packed in a ring-shaped chamber filled with a sensitizer solution; this solution functioned as a down-shifter. The dichroic top window of the chamber transmitted a wide range of sunlight and reflected the down-shifted photons, confining them to the highly-reflective chamber until they were absorbed by the Nd3+ ions in the active fiber. We demonstrated a lasing threshold that is 10 times the concentration of natural sunlight and two orders of magnitude smaller than that of conventional SPLs.

Preliminary results of aerosols' properties studied with EPF measurements from the SPICAM/UV instrument

NASA Astrophysics Data System (ADS)

Willame, Yannick; Carine Vandaele, Ann; Depiesse, Cedric; Gillotay, Didier; Kochenova, Svetlana; Montmessin, Franck

2013-04-01

Aerosols on Mars have an important impact on the radiative transfer properties of its atmosphere. Today their spectral properties and therefore their interaction with UV radiation are only poorly known. Improving the radiative transfer modeling requires a better knowledge of their characteristics, in particular of their opacity, phase function and single scattering albedo. Part of such information can be accessed by using EPF observations. The SPICAM instrument on board of the Mars-Express satellite is a 2 channel spectrometer. One channel operates in the ultraviolet (118-320 nm) and the second one in the infrared (1.0-1.7μm). SPICAM has been orbiting around the red planet since 2003 and has thus provided a large set of data. The instrument is capable of measuring under different geometries (nadir, limb, occultation) and one of them, called EPF (Emission Phase Function), can be a tool to study aerosols' properties. We have developed a new retrieval algorithm for nadir measurements based on the radiative transfer model LIDORT. This new code performs simulations of spectra taking into account gas absorption, surface reflection and scattering by aerosols and gases. The retrieval method, based on the optimal estimation, allows us up to now to deduce the ozone column density, the aerosols' optical depth and the surface albedo (with fixed wavelength dependencies). We are developing our model further in order to better study the aerosols' characteristics using EPF observations, which consist in looking at the same point on the planet while the satellite moves along the orbit. As the attempt to study all the aerosols' properties simultaneously was not convincing, we started studying their opacity and the influence of its altitude distribution with the other characteristics fixed. We will present preliminary results of our study on aerosols' properties using EPF data from SPICAM.

Preliminary results of aerosols' properties studied with EPF measurements from the SPICAM/UV instrument

NASA Astrophysics Data System (ADS)

Willame, Y.; Vandaele, A.-C.; Depiesse, C.; Gillotay, D.; Kochenova, S.; Montmessin, F.

2012-04-01

Aerosols on Mars have an important impact on the radiative transfer properties of its atmosphere. Today their spectral properties and therefore their interaction with UV radiation are only poorly known. Improving the radiative transfer modeling requires a better knowledge of their characteristics, in particular of their opacity, phase function and single scattering albedo. We will show that such information can be accessed by using EPF observations. The SPICAM instrument on board of the Mars-Express satellite is a 2 channel spectrometer. One channel operates in the ultraviolet (118-320 nm) and the second one in the infrared (1.0-1.7μm). SPICAM has been orbiting around the red planet since 2003 and has thus provided a large set of data. The instrument is capable of measuring under different geometries (nadir, limb, occultation) and one of them, called EPF (Emission Phase Function), is a practical tool to study aerosols' properties. We have developed a new retrieval algorithm for nadir measurements based on the radiative transfer model LIDORT. This new code performs simulations of spectra taking into account gas absorption, surface reflection and scattering by aerosols and gases. The retrieval method, based on the optimal estimation, allows us up to now to deduce the ozone column density, the aerosols' optical depth and the surface albedo (with fixed wavelength dependencies). We are developing our model further in order to better study the aerosols' characteristics using EPF observations, which consist in looking at the same point on the planet while the satellite moves along the orbit. As the attempt to study all the aerosols' properties simultaneously was not convincing, we will start with studying their opacity and its altitude distribution with the other characteristics fixed. We will present preliminary results of our study on aerosols' properties and their wavelength dependencies, using EPF data. The method will be illustrated by investigating SPICAM observations obtained in EPF mode.

Theory of plasmonic effects in nonlinear optics: the case of graphene

NASA Astrophysics Data System (ADS)

Rostami, Habib; Katsnelson, Mikhail I.; Polini, Marco; Mikhail I. Katsnelson Collaboration; Habib Rostami; Marco Polini Collaboration

The nonlinear optical properties of two-dimensional electronic systems are beginning to attract considerable interest both in the theoretical and experimental sectors. Recent experiments on the nonlinear optical properties of graphene reveal considerably strong third harmonic generation and four-wave mixing of this single-atomic-layer electronic system. We develop a large-N theory of electron-electron interaction corrections to multi-legged Feynman diagrams describing second- and third-order nonlinear response functions. Our theory is completely general and is useful to understand all second- and third-order nonlinear effects, including harmonic generation, wave mixing, and photon drag. We apply our theoretical framework to the case of graphene, by carrying out microscopic calculations of the second- and third-order nonlinear response functions of an interacting two-dimensional gas of massless Dirac fermions. We compare our results with recent measurements, where all-optical launching of graphene plasmons has been achieved. This work was supported by Fondazione Istituto Italiano di Tecnologia, the European Union's Horizon 2020 research and innovation programme under Grant agreement No. 696656 GrapheneCore, and the ERC Advanced Grant 338957 FEMTO/NANO (M.I.K.).

Quaternion-valued echo state networks.

PubMed

Xia, Yili; Jahanchahi, Cyrus; Mandic, Danilo P

2015-04-01

Quaternion-valued echo state networks (QESNs) are introduced to cater for 3-D and 4-D processes, such as those observed in the context of renewable energy (3-D wind modeling) and human centered computing (3-D inertial body sensors). The introduction of QESNs is made possible by the recent emergence of quaternion nonlinear activation functions with local analytic properties, required by nonlinear gradient descent training algorithms. To make QENSs second-order optimal for the generality of quaternion signals (both circular and noncircular), we employ augmented quaternion statistics to introduce widely linear QESNs. To that end, the standard widely linear model is modified so as to suit the properties of dynamical reservoir, typically realized by recurrent neural networks. This allows for a full exploitation of second-order information in the data, contained both in the covariance and pseudocovariances, and a rigorous account of second-order noncircularity (improperness), and the corresponding power mismatch and coupling between the data components. Simulations in the prediction setting on both benchmark circular and noncircular signals and on noncircular real-world 3-D body motion data support the analysis.

Properties of the low-lying electronic states of phenanthrene: Exact PPP results

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

Chakrabarti, A.; Ramasesha, S.

1996-10-05

The authors report properties of the exact low-lying states of phenanthrene, its anion and dianion within the Pariser-Parr-Pople (PPP) model. The experimentally known singlet states of the neutral molecule are well reproduced by the model. The intensities for one and two photon absorption to various single states are also in good agreement with experiment. From the bond orders of these states, the authors predict the equilibrium geometries. The relaxation energies of these states, computed from charge-charge correlations and bond orders, are presented. The authors also present results of ring current calculations in the singlet ground state of phenanthrene. The authorsmore » have also reported energies, spin densities, bond orders, and relaxation energies of several triplet states and compared then with experiments as well as with other calculations, where available. The fine structure constants D and E, computed in the lowest triplet state, compare well with those obtained from experiments. These properties are also presented for the anions and the dianions. The PPP model in these cases predicts a low-energy (< 1 eV) dipole excitation. 31 refs., 4 figs., 9 tabs.« less

Flow transition with 2-D roughness elements in a 3-D channel

NASA Technical Reports Server (NTRS)

Liu, Zhining; Liu, Chaoquin; Mccormick, Stephen F.

1993-01-01

We develop a new numerical approach to study the spatially evolving instability of the streamwise dominant flow in the presence of roughness elements. The difficulty in handling the flow over the boundary surface with general geometry is removed by using a new conservative form of the governing equations and an analytical mapping. The numerical scheme uses second-order backward Euler in time, fourth-order central differences in all three spatial directions, and boundary-fitted staggered grids. A three-dimensional channel with multiple two-dimensional-type roughness elements is employed as the test case. Fourier analysis is used to decompose different Fourier modes of the disturbance. The results show that surface roughness leads to transition at lower Reynolds number than for smooth channels.

Algorithms and analyses for stochastic optimization for turbofan noise reduction using parallel reduced-order modeling

NASA Astrophysics Data System (ADS)

Yang, Huanhuan; Gunzburger, Max

2017-06-01

Simulation-based optimization of acoustic liner design in a turbofan engine nacelle for noise reduction purposes can dramatically reduce the cost and time needed for experimental designs. Because uncertainties are inevitable in the design process, a stochastic optimization algorithm is posed based on the conditional value-at-risk measure so that an ideal acoustic liner impedance is determined that is robust in the presence of uncertainties. A parallel reduced-order modeling framework is developed that dramatically improves the computational efficiency of the stochastic optimization solver for a realistic nacelle geometry. The reduced stochastic optimization solver takes less than 500 seconds to execute. In addition, well-posedness and finite element error analyses of the state system and optimization problem are provided.

Online geometrical calibration of a mobile C-arm using external sensors

NASA Astrophysics Data System (ADS)

Mitschke, Matthias M.; Navab, Nassir; Schuetz, Oliver

2000-04-01

3D tomographic reconstruction of high contrast objects such as contrast agent enhanced blood vessels or bones from x-ray images acquired by isocentric C-arm systems recently gained interest. For tomographic reconstruction, a sequence of images is captured during the C-arm rotation around the patient and the precise projection geometry has to be determined for each image. This is a difficult task, as C- arms usually do not provide accurate information about their projection geometry. Standard methods propose the use of an x-ray calibration phantom and an offline calibration, when the motion of the C-arm is supposed to be reproducible between calibration and patient run. However, mobile C-arms usually do not have this desirable property. Therefore, an online recovery of projection geometry is necessary. Here, we study the use of external tracking systems such as Polaris or Optotrak from Northern Digital, Inc., for online calibration. In order to use the external tracking system for recovery of x-ray projection geometry two unknown transformations have to be estimated. We describe our attempt to solve this calibration problem. These are the relations between x-ray imaging system and marker plate of the tracking system as well as worked and sensor coordinate system. Experimental result son anatomical data are presented and visually compared with the results of estimating the projection geometry with an x-ray calibration phantom.

Fracture characterization by hybrid enumerative search and Gauss-Newton least-squares inversion methods

NASA Astrophysics Data System (ADS)

Alkharji, Mohammed N.

Most fracture characterization methods provide a general description of the fracture parameters as part of the reservoirs parameters; the fracture interaction and geometry within the reservoir is given less attention. T-Matrix and Linear Slip effective medium fracture models are implemented to invert the elastic tensor for the parameters and geometries of the fractures within the reservoir. The fracture inverse problem has an ill-posed, overdetermined, underconstrained rank-deficit system of equations. Least-squares inverse methods are used to solve the problem. A good starting initial model for the parameters is a key factor in the reliability of the inversion. Most methods assume that the starting parameters are close to the solution to avoid inaccurate local minimum solutions. The prior knowledge of the fracture parameters and their geometry is not available. We develop a hybrid, enumerative and Gauss-Newton, method that estimates the fracture parameters and geometry from the elastic tensor with no prior knowledge of the initial parameter values. The fracture parameters are separated into two groups. The first group contains the fracture parameters with no prior information, and the second group contains the parameters with known prior information. Different models are generated from the first group parameters by sampling the solution space over a predefined range of possible solutions for each parameter. Each model generated by the first group is fixed and used as a starting model to invert for the second group of parameters using the Gauss-Newton method. The least-squares residual between the observed elastic tensor and the estimated elastic tensor is calculated for each model. The model parameters that yield the least-squares residual corresponds to the correct fracture reservoir parameters and geometry. Two synthetic examples of fractured reservoirs with oil and gas saturations were inverted with no prior information about the fracture properties. The results showed that the hybrid algorithm successfully predicted the fracture parametrization, geometry, and the fluid content within the modeled reservoir. The method was also applied on an elastic tensor extracted from the Weyburn field in Saskatchewan, Canada. The solution suggested no presence of fractures but only a VTI system caused by the shale layering in the targeted reservoir, this interpretation is supported by other Weyburn field data.

Microstructural characterization and hardness properties of electric resistance welding titanium joints for dental applications.

PubMed

Ceschini, Lorella; Boromei, Iuri; Morri, Alessandro; Nardi, Diego; Sighinolfi, Gianluca; Degidi, Marco

2015-06-01

The electric resistance welding procedure is used to join a titanium bar with specific implant abutments in order to produce a framework directly in the oral cavity of the patient. This investigation studied the effects of the welding process on microstructure and hardness properties of commercially pure (CP2 and CP4) Ti components. Different welding powers and cooling procedures were applied to bars and abutments, normally used to produce the framework, in order to simulate the clinical intraoral welding procedure. The analyses highlighted that the joining process did not induce appreciable changes in the geometry of the abutments. However, because of unavoidable microstructural modifications in the welded zones, the hardness decreased to values lower than those of the unwelded CP2 and CP4 Ti grades, irrespective of the welding environments and parameters. © IMechE 2015.

Planetary cratering mechanics

NASA Technical Reports Server (NTRS)

Okeefe, John D.; Ahrens, Thomas J.

1992-01-01

To obtain a quantitative understanding of the cratering process over a broad range of conditions, we have numerically computed the evolution of impact induced flow fields and calculated the time histories of the major measures of crater geometry (e.g., depth diameter, lip height ...) for variations in planetary gravity (0 to 10 exp 9 cm/sq seconds), material strength (0 to 140 kbar), thermodynamic properties, and impactor radius (0.05 to 5000 km). These results were fit into the framework of the scaling relations of Holsapple and Schmidt (1987). We describe the impact process in terms of four regimes: (1) penetration; (2) inertial; (3) terminal; and (4) relaxation.

Synthesis, spectroscopic, single crystal diffraction and potential nonlinear optical properties of novel pyrazoline derivatives: Interplay of experimental and computational analyses.

PubMed

Arshad, Muhammad Nadeem; Birinji, Abdulhadi Salih; Khalid, Muhammad; Asiri, Abdullah M; Al-Amry, Khalid A; Aqlan, Faisal M S; Braga, Ataualpa A C

2018-09-05

Pyrazoline are widely being studied due to their potential applications in chemical field. Herein, five pyrazolines compounds were synthesized and characterized spectroscopically using nuclear magnetic resonance techniques ( 1 H NMR & 13 C NMR) to determine the structures of molecules along-with UV-Visible and infrared (FT-IR) studies for additional spectroscopic support in characterization of entitle synthesized molecules. Unit cells, specific space groups, bond lengths, bond angles and hydrogen bonding interactions were determined by the x-ray diffraction studies. Further, computational study of compounds with B3LYP/6-311 + G(d,p) level were carried out to explore optimized geometry, spectroscopic data for FT-IR, frontier molecular orbitals (FMOs) and non-linear optical (NLO) parameters. While, UV-Vis spectral were performed by TD-DFT/B3LYP/6-311 + G(d,p) level. The experimental results of spectroscopic and single crystal studies were compared and found in good agreement with the computational. The global reactivity parameters have been calculated with the help of the energy of FMOs. The order for the total first and second order hyperpolarizabilities of 1-5 is found in the following orders: 1 > 4 > 3 > 5 > 2 and 1 > 4 > 5 > 2 > 3 respectively. Overall, greater NLO response than urea molecule prove that investigated molecules are excellent candidate for NLO applications. Copyright © 2018 Elsevier B.V. All rights reserved.

Extrinsic curvature, geometric optics, and lamellar order on curved substrates

NASA Astrophysics Data System (ADS)

Kamien, Randall D.; Nelson, David R.; Santangelo, Christian D.; Vitelli, Vincenzo

2009-11-01

When thermal energies are weak, two-dimensional lamellar structures confined on a curved substrate display complex patterns arising from the competition between layer bending and compression in the presence of geometric constraints. We present broad design principles to engineer the geometry of the underlying substrate so that a desired lamellar pattern can be obtained by self-assembly. Two distinct physical effects are identified as key factors that contribute to the interaction between the shape of the underlying surface and the resulting lamellar morphology. The first is a local ordering field for the direction of each individual layer, which tends to minimize its curvature with respect to the three-dimensional embedding. The second is a nonlocal effect controlled by the intrinsic geometry of the surface that forces the normals to the (nearly incompressible) layers to lie on geodesics, leading to caustic formation as in optics. As a result, different surface morphologies with predominantly positive or negative Gaussian curvature can act as converging or diverging lenses, respectively. By combining these ingredients, as one would with different optical elements, complex lamellar morphologies can be obtained. This smectic optometry enables the manipulation of lamellar configurations for the design of materials.

Modeling for stress-strain curve of a porous NiTi under compressive loading

NASA Astrophysics Data System (ADS)

Zhao, Ying; Taya, Minoru

2005-05-01

Two models for predicting the stress-strain curve of porous NiTi under compressive loading are presented in this paper. Porous NiTi shape memory alloy is investigated as a composite composed of solid NiTi as matrix and pores as inclusions. Eshelby"s equivalent inclusion method and Mori-Tanaka"s mean-field theory are employed in both models. In the first model, the geometry of the pores is assumed as sphere. The composite is with close-cells. While in the second model, two geometries of the pores, sphere and ellipsoid, are investigated. The pores are interconnected to each other forming an open-cell microstructure. The two adjacent pores connected along equator ring are investigated as a unit. Two pores interact with each other as they are connected. The average eigenstrain of each unit is obtained by taking the average of each pore"s eigenstrain. The stress-strain curves of porous shape memory alloy with spherical pores and ellipsoidal pores are compared, it is found that the shape of the pores has a nonignorable influence on the mechanical property of the porous NiTi. Comparison of the stress-strain curves of the two models shows that introducing of the average eigenstrains in the second model makes the predictions more agreeable to the experimental results.

Signal processing for order 10 PM accuracy displacement metrology in real-world scientific applications

NASA Astrophysics Data System (ADS)

Halverson, Peter G.; Loya, Frank M.

2017-11-01

Projects such as the Space Interferometry Mission (SIM) [1] and Terrestrial Planet Finder (TPF) [2] rely heavily on sub-nanometer accuracy metrology systems to define their optical paths and geometries. The James Web Space Telescope (JWST) is using this metrology in a cryogenic dilatometer for characterizing material properties (thermal expansion, creep) of optical materials. For all these projects, a key issue has been the reliability and stability of the electronics that convert displacement metrology signals into real-time distance determinations. A particular concern is the behavior of the electronics in situations where laser heterodyne signals are weak or noisy and subject to abrupt Doppler shifts due to vibrations or the slewing of motorized optics. A second concern is the long-term (hours to days) stability of the distance measurements under conditions of drifting laser power and ambient temperature. This paper describes heterodyne displacement metrology gauge signal processing methods that achieve satisfactory robustness against low signal strength and spurious signals, and good long-term stability. We have a proven displacement-measuring approach that is useful not only to space-optical projects at JPL, but also to the wider field of distance measurements.

Quantum chemical study, spectroscopic investigations, NBO and HOMO-LUMO analyses of 3-aminoquinoline (3AQ) and [Ag(3AQ)2(TCA)] complex (TCA = Trichloroacetate)

NASA Astrophysics Data System (ADS)

Soliman, Saied M.; Kassem, Taher S.; Badr, Ahmed M. A.; Abu Youssef, Morsy A.; Assem, Rania

2014-09-01

The new [Ag(3AQ)2(TCA)]; (3AQ = 3-aminoquinoline and TCA = Trichloroacetate) complex is synthesized and characterized using elemental analysis, FTIR, NMR and mass spectroscopy. The molecular geometry, vibrational frequencies, gauge-including atomic orbital (GIAO) 1H chemical shift values of the free and coordinated 3AQ in the ground state have been calculated by using DFT/B3LYP method. The TD-DFT results of the [Ag(3AQ)2(TCA)] complex showed a π-π* transition band at 240.3-242.6 nm (f = 0.1334-0.1348) which has longer wavelength and lower absorption intensity than that for the free 3AQ (233.2 nm, f = 0.3958). Dipole moment, polarizability and HOMO-LUMO gap values predicted better nonlinear optical properties (NLO) for the [Ag(3AQ)2(TCA)] than the 3AQ ligand. NBO analysis has been used to predict the most accurate Lewis structure of the studied molecules. The energies of the different intramolecular charge transfer (ICT) interactions within the studied molecules were estimated using second order perturbation theory.

Thermal properties of highly structured composite and aluminium sheets in an aerodynamic tunnel

NASA Astrophysics Data System (ADS)

Kulhavy, Petr; Egert, Josef

This article deals with the thermodynamic behaviour of heat shields - structured metal and composite plates. Experiments have been carried out in a wind tunnel with an additional heating, which simulates the heat source from engine or exhaust pipe and simultaneously the airflow generated during a car movement. The tested sheets with hexagonal structure were a standard commercial made of aluminium and a second manufactured by replication (lamination, diffusion) from glass fabric. The airflow in a parallel way along the sheets was analysed experimentally in order to determine the heat transfer efficiency between surfaces of sheets and surrounding airflow. The temperature on the sheets was chosen to observe the effects of different sheets material, various heat power and airflow velocity. During the experiment a thermal input below the sheets and airflow velocity through the tunnel have been changed. The thermal field distribution on the metal sheet is different than in case of composite sheet. For the composite material the thermal field distribution was more homogeneous. This article describe briefly also methods of obtaining real composite geometry based on scanned data and their reconstruction for using in some future numerical models.

Retrieval of complex χ(2) parts for quantitative analysis of sum-frequency generation intensity spectra

PubMed Central

Hofmann, Matthias J.; Koelsch, Patrick

2015-01-01

Vibrational sum-frequency generation (SFG) spectroscopy has become an established technique for in situ surface analysis. While spectral recording procedures and hardware have been optimized, unique data analysis routines have yet to be established. The SFG intensity is related to probing geometries and properties of the system under investigation such as the absolute square of the second-order susceptibility χ(2)2. A conventional SFG intensity measurement does not grant access to the complex parts of χ(2) unless further assumptions have been made. It is therefore difficult, sometimes impossible, to establish a unique fitting solution for SFG intensity spectra. Recently, interferometric phase-sensitive SFG or heterodyne detection methods have been introduced to measure real and imaginary parts of χ(2) experimentally. Here, we demonstrate that iterative phase-matching between complex spectra retrieved from maximum entropy method analysis and fitting of intensity SFG spectra (iMEMfit) leads to a unique solution for the complex parts of χ(2) and enables quantitative analysis of SFG intensity spectra. A comparison between complex parts retrieved by iMEMfit applied to intensity spectra and phase sensitive experimental data shows excellent agreement between the two methods. PMID:26450297

An application of geostatistics and fractal geometry for reservoir characterization

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

Aasum, Y.; Kelkar, M.G.; Gupta, S.P.

1991-03-01

This paper presents an application of geostatistics and fractal geometry concepts for 2D characterization of rock properties (k and {phi}) in a dolomitic, layered-cake reservoir. The results indicate that lack of closely spaced data yield effectively random distributions of properties. Further, incorporation of geology reduces uncertainties in fractal interpolation of wellbore properties.

Scales of columnar jointing in igneous rocks: field measurements and controlling factors

NASA Astrophysics Data System (ADS)

Hetényi, György; Taisne, Benoît; Garel, Fanny; Médard, Étienne; Bosshard, Sonja; Mattsson, Hannes B.

2012-03-01

Columnar jointing is a common feature of solidified lavas, sills and dikes, but the factors controlling the characteristic stoutness of columns remain debated, and quantitative field observations are few in number. In this paper, we provide quantitative measurements on sizing of columnar joint sets and our assessment of the principal factors controlling it. We focus on (1) chemistry, as it is the major determinant of the physical (mechanical and thermal) properties of the lava, and (2) geology, as it influences the style of emplacement and lava geometry, setting boundary conditions for the cooling process and the rate of heat loss. In our analysis, we cover lavas with a broad range of chemical compositions (from basanite to phonolite, for six of which we provide new geochemical analyses) and of geological settings. Our field measurements cover 50 columnar jointing sites in three countries. We provide reliable, manually digitized data on the size of individual columns and focus the mathematical analysis on their geometry (23,889 data on side length, of which 17,312 are from full column sections and 3,033 data on cross-sectional area and order of polygonality). The geometrical observations show that the variation in characteristic size of columns between different sites exceeds one order of magnitude (side length ranging from 8 to 338 cm) and that the column-bounding polygons' average order is less than 6. The network of fractures is found to be longer than required by a minimum-energy hexagonal configuration, indicating a non-equilibrium, geologically quick process. In terms of the development and characteristic sizing of columnar joint sets, our observations suggest that columns are the result of an interplay between the geological setting of emplacement and magma chemistry. When the geological setting constrains the geometry of the emplaced body, it exerts a stronger control on characteristic column stoutness. At unconstrained geometries (e.g. unconfined lava flows), chemistry plays the major role, resulting in stouter columns in felsic lavas and slenderer columns in mafic lavas.

Multipole and field uniformity tailoring of a 750 MHz rf dipole

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

Delayen, Jean R.; Castillo, Alejandro

2014-12-01

In recent years great interest has been shown in developing rf structures for beam separation, correction of geometrical degradation on luminosity, and diagnostic applications in both lepton and hadron machines. The rf dipole being a very promising one among all of them. The rf dipole has been tested and proven to have attractive properties that include high shunt impedance, low and balance surface fields, absence of lower order modes and far-spaced higher order modes that simplify their damping scheme. As well as to be a compact and versatile design in a considerable range of frequencies, its fairly simple geometry dependencymore » is suitable both for fabrication and surface treatment. The rf dipole geometry can also be optimized for lowering multipacting risk and multipole tailoring to meet machine specific field uniformity tolerances. In the present work a survey of field uniformities, and multipole contents for a set of 750 MHz rf dipole designs is presented as both a qualitative and quantitative analysis of the inherent flexibility of the structure and its limitations.« less

Coseismic slip distribution of the 1923 Kanto earthquake, Japan

USGS Publications Warehouse

Pollitz, F.F.; Nyst, M.; Nishimura, T.; Thatcher, W.

2005-01-01

The slip distribution associated with the 1923 M = 7.9 Kanto, Japan, earthquake is reexamined in light of new data and modeling. We utilize a combination of first-order triangulation, second-order triangulation, and leveling data in order to constrain the coseismic deformation. The second-order triangulation data, which have not been utilized in previous studies of 1923 coseismic deformation, are associated with only slightly smaller errors than the first-order triangulation data and expand the available triangulation data set by about a factor of 10. Interpretation of these data in terms of uniform-slip models in a companion study by Nyst et al. shows that a model involving uniform coseismic slip on two distinct rupture planes explains the data very well and matches or exceeds the fit obtained by previous studies, even one which involved distributed slip. Using the geometry of the Nyst et al. two-plane slip model, we perform inversions of the same geodetic data set for distributed slip. Our preferred model of distributed slip on the Philippine Sea plate interface has a moment magnitude of 7.86. We find slip maxima of ???8-9 m beneath Odawara and ???7-8 m beneath the Miura peninsula, with a roughly 2:1 ratio of strike-slip to dip-slip motion, in agreement with a previous study. However, the Miura slip maximum is imaged as a more broadly extended feature in our study, with the high-slip region continuing from the Miura peninsula to the southern Boso peninsula region. The second-order triangulation data provide good evidence for ???3 m right-lateral strike slip on a 35-km-long splay structure occupying the volume between the upper surface of the descending Philippine Sea plate and the southern Boso peninsula. Copyright 2005 by the American Geophysical Union.

Comparing Vibrationally Averaged Nuclear Shielding Constants by Quantum Diffusion Monte Carlo and Second-Order Perturbation Theory.

PubMed

Ng, Yee-Hong; Bettens, Ryan P A

2016-03-03

Using the method of modified Shepard's interpolation to construct potential energy surfaces of the H2O, O3, and HCOOH molecules, we compute vibrationally averaged isotropic nuclear shielding constants ⟨σ⟩ of the three molecules via quantum diffusion Monte Carlo (QDMC). The QDMC results are compared to that of second-order perturbation theory (PT), to see if second-order PT is adequate for obtaining accurate values of nuclear shielding constants of molecules with large amplitude motions. ⟨σ⟩ computed by the two approaches differ for the hydrogens and carbonyl oxygen of HCOOH, suggesting that for certain molecules such as HCOOH where big displacements away from equilibrium happen (internal OH rotation), ⟨σ⟩ of experimental quality may only be obtainable with the use of more sophisticated and accurate methods, such as quantum diffusion Monte Carlo. The approach of modified Shepard's interpolation is also extended to construct shielding constants σ surfaces of the three molecules. By using a σ surface with the equilibrium geometry as a single data point to compute isotropic nuclear shielding constants for each descendant in the QDMC ensemble representing the ground state wave function, we reproduce the results obtained through ab initio computed σ to within statistical noise. Development of such an approach could thereby alleviate the need for any future costly ab initio σ calculations.

A high-order multi-zone cut-stencil method for numerical simulations of high-speed flows over complex geometries

NASA Astrophysics Data System (ADS)

Greene, Patrick T.; Eldredge, Jeff D.; Zhong, Xiaolin; Kim, John

2016-07-01

In this paper, we present a method for performing uniformly high-order direct numerical simulations of high-speed flows over arbitrary geometries. The method was developed with the goal of simulating and studying the effects of complex isolated roughness elements on the stability of hypersonic boundary layers. The simulations are carried out on Cartesian grids with the geometries imposed by a third-order cut-stencil method. A fifth-order hybrid weighted essentially non-oscillatory scheme was implemented to capture any steep gradients in the flow created by the geometries and a third-order Runge-Kutta method is used for time advancement. A multi-zone refinement method was also utilized to provide extra resolution at locations with expected complex physics. The combination results in a globally fourth-order scheme in space and third order in time. Results confirming the method's high order of convergence are shown. Two-dimensional and three-dimensional test cases are presented and show good agreement with previous results. A simulation of Mach 3 flow over the logo of the Ubuntu Linux distribution is shown to demonstrate the method's capabilities for handling complex geometries. Results for Mach 6 wall-bounded flow over a three-dimensional cylindrical roughness element are also presented. The results demonstrate that the method is a promising tool for the study of hypersonic roughness-induced transition.

Second-order advantage with excitation-emission photoinduced fluorimetry for the determination of the antiepileptic carbamazepine in environmental waters.

PubMed

Lozano, Valeria A; Escandar, Graciela M

2013-06-11

A photochemically induced fluorescence system combined with second-order chemometric analysis for the determination of the anticonvulsant carbamazepine (CBZ) is presented. CBZ is a widely used drug for the treatment of epilepsy and is included in the group of emerging contaminant present in the aquatic environment. CBZ is not fluorescent in solution but can be converted into a fluorescent compound through a photochemical reaction in a strong acid medium. The determination is carried out by measuring excitation-emission photoinduced fluorescence matrices of the products formed upon ultraviolet light irradiation in a laboratory-constructed reactor constituted by two simple 4 W germicidal tubes. Working conditions related to both the reaction medium and the photoreactor geometry are optimized by an experimental design. The developed approach enabled the determination of CBZ at trace levels without the necessity of applying separation steps, and in the presence of uncalibrated interferences which also display photoinduced fluorescence and may be potentially present in the investigated samples. Different second-order algorithms were tested and successful resolution was achieved using multivariate curve resolution-alternating least-squares (MCR-ALS). The study is employed for the discussion of the scopes and yields of each of the applied second-order chemometric tools. The quality of the proposed method is probed through the determination of the studied emerging pollutant in both environmental and drinking water samples. After a pre-concentration step on a C18 membrane using 50.0 mL of real water samples, a prediction relative error of 2% and limits of detection and quantification of 0.2 and 0.6 ng mL(-1) were respectively obtained. Copyright © 2013 Elsevier B.V. All rights reserved.

Chimeric Plastics : a new class of thermoplastic

NASA Astrophysics Data System (ADS)

Sonnenschein, Mark

A new class of thermoplastics (dubbed ``Chimerics'') is described that exhibits a high temperature glass transition followed by high performance elastomer properties, prior to melting. These transparent materials are comprised of co-continuous phase-separated block copolymers. One block is an amorphous glass with a high glass transition temperature, and the second is a higher temperature phase transition block creating virtual thermoreversible crosslinks. The material properties are highly influenced by phase separation on the order of 10-30 nanometers. At lower temperatures the polymer reflects the sum of the block copolymer properties. As the amorphous phase glass transition is exceeded, the virtual crosslinks of the higher temperature second phase dominate the plastic properties, resulting in rubber-like elasticity.

FLiT: a field line trace code for magnetic confinement devices

NASA Astrophysics Data System (ADS)

Innocente, P.; Lorenzini, R.; Terranova, D.; Zanca, P.

2017-04-01

This paper presents a field line tracing code (FLiT) developed to study particle and energy transport as well as other phenomena related to magnetic topology in reversed-field pinch (RFP) and tokamak experiments. The code computes magnetic field lines in toroidal geometry using curvilinear coordinates (r, ϑ, ϕ) and calculates the intersections of these field lines with specified planes. The code also computes the magnetic and thermal diffusivity due to stochastic magnetic field in the collisionless limit. Compared to Hamiltonian codes, there are no constraints on the magnetic field functional formulation, which allows the integration of whichever magnetic field is required. The code uses the magnetic field computed by solving the zeroth-order axisymmetric equilibrium and the Newcomb equation for the first-order helical perturbation matching the edge magnetic field measurements in toroidal geometry. Two algorithms are developed to integrate the field lines: one is a dedicated implementation of a first-order semi-implicit volume-preserving integration method, and the other is based on the Adams-Moulton predictor-corrector method. As expected, the volume-preserving algorithm is accurate in conserving divergence, but slow because the low integration order requires small amplitude steps. The second algorithm proves to be quite fast and it is able to integrate the field lines in many partially and fully stochastic configurations accurately. The code has already been used to study the core and edge magnetic topology of the RFX-mod device in both the reversed-field pinch and tokamak magnetic configurations.

A Vector Approach to Euclidean Geometry: Inner Product Spaces, Euclidean Geometry and Trigonometry, Volume 2. Teacher's Edition.

ERIC Educational Resources Information Center

Vaughan, Herbert E.; Szabo, Steven

This is the teacher's edition of a text for the second year of a two-year high school geometry course. The course bases plane and solid geometry and trigonometry on the fact that the translations of a Euclidean space constitute a vector space which has an inner product. Congruence is a geometric topic reserved for Volume 2. Volume 2 opens with an…

Locking mechanisms in degree-4 vertex origami structures

NASA Astrophysics Data System (ADS)

Fang, Hongbin; Li, Suyi; Xu, Jian; Wang, K. W.

2016-04-01

Origami has emerged as a potential tool for the design of mechanical metamaterials and metastructures whose novel properties originate from their crease patterns. Most of the attention in origami engineering has focused on the wellknown Miura-Ori, a folded tessellation that is flat-foldable for folded sheet and stacked blocks. This study advances the state of the art and expands the research field to investigate generic degree-4 vertex (4-vertex) origami, with a focus on facet-binding. In order to understand how facet-binding attributes to the mechanical properties of 4-vertex origami structures, geometries of the 4-vertex origami cells are analyzed and analytically expressed. Through repeating and stacking 4-vertex cells, origami sheets and stacked origami blocks can be constructed. Geometry analyses discover four mechanisms that will lead to the self-locking of 4-vertex origami cells, sheets, and stacked blocks: in-cell facet-binding, inlayer facet-binding, inter-layer facet binding, and in-layer and inter-layer facet-bindings. These mechanisms and the predicted self-locking phenomena are verified through 3D simulations and prototype experiments. Finally, this paper briefly introduces the unusual mechanical properties caused by the locking of 4-vertex origami structures. The research reported in this paper could foster a new breed of self-locking structures with various engineering applications.

Plasmonic Behavior of Ag/Dielectric Nanowires and the Effect of Geometry

DTIC Science & Technology

2009-07-01

in- cluding random Ga2O3 nanowires, ZnO nanowires, as well as Au lines produced by e-beam lithography. The growth of the Ga2O3 nanowires was achieved...PLASMONIC PROPERTIES As discussed above, we have developed a SERS substrate, consisting of Ga2O3 nanowire core/Ag metal sheath nano- structures, which have...signal. As is evident, the nanowire composites are about two orders of magnitude more sensitive than the Mesophotonics substrate. Since these Ga2O3 /Ag

An efficient fully-implicit multislope MUSCL method for multiphase flow with gravity in discrete fractured media

NASA Astrophysics Data System (ADS)

Jiang, Jiamin; Younis, Rami M.

2017-06-01

The first-order methods commonly employed in reservoir simulation for computing the convective fluxes introduce excessive numerical diffusion leading to severe smoothing of displacement fronts. We present a fully-implicit cell-centered finite-volume (CCFV) framework that can achieve second-order spatial accuracy on smooth solutions, while at the same time maintain robustness and nonlinear convergence performance. A novel multislope MUSCL method is proposed to construct the required values at edge centroids in a straightforward and effective way by taking advantage of the triangular mesh geometry. In contrast to the monoslope methods in which a unique limited gradient is used, the multislope concept constructs specific scalar slopes for the interpolations on each edge of a given element. Through the edge centroids, the numerical diffusion caused by mesh skewness is reduced, and optimal second order accuracy can be achieved. Moreover, an improved smooth flux-limiter is introduced to ensure monotonicity on non-uniform meshes. The flux-limiter provides high accuracy without degrading nonlinear convergence performance. The CCFV framework is adapted to accommodate a lower-dimensional discrete fracture-matrix (DFM) model. Several numerical tests with discrete fractured system are carried out to demonstrate the efficiency and robustness of the numerical model.

Lithologic and hydrologic controls of mixed alluvial-bedrock channels in flood-prone fluvial systems: bankfull and macrochannels in the Llano River watershed, central Texas, USA

USGS Publications Warehouse

Heitmuller, Frank T.; Hudson, Paul F.; Asquith, William H.

2015-01-01

The rural and unregulated Llano River watershed located in central Texas, USA, has a highly variable flow regime and a wide range of instantaneous peak flows. Abrupt transitions in surface lithology exist along the main-stem channel course. Both of these characteristics afford an opportunity to examine hydrologic, lithologic, and sedimentary controls on downstream changes in channel morphology. Field surveys of channel topography and boundary composition are coupled with sediment analyses, hydraulic computations, flood-frequency analyses, and geographic information system mapping to discern controls on channel geometry (profile, pattern, and shape) and dimensions along the mixed alluvial-bedrock Llano River and key tributaries. Four categories of channel classification in a downstream direction include: (i) uppermost ephemeral reaches, (ii) straight or sinuous gravel-bed channels in Cretaceous carbonate sedimentary zones, (iii) straight or sinuous gravel-bed or bedrock channels in Paleozoic sedimentary zones, and (iv) straight, braided, or multithread mixed alluvial–bedrock channels with sandy beds in Precambrian igneous and metamorphic zones. Principal findings include: (i) a nearly linear channel profile attributed to resistant bedrock incision checkpoints; (ii) statistically significant correlations of both alluvial sinuosity and valley confinement to relatively high f (mean depth) hydraulic geometry values; (iii) relatively high b (width) hydraulic geometry values in partly confined settings with sinuous channels upstream from a prominent incision checkpoint; (iv) different functional flow categories including frequently occurring events (< 1.5-year return periods) that mobilize channel-bed material and less frequent events that determine bankfull channel (1.5- to 3-year return periods) and macrochannel (10- to 40-year return periods) dimensions; (v) macrochannels with high f values (most ≤ 0.45) that develop at sites with unit stream power values in excess of 200 watts per square meter (W/m2); and (vi) downstream convergence of hydraulic geometry exponents for bankfull and macrochannels, explained by co-increases of flood magnitude and noncohesive sandy sediments that collectively minimize development of alluvial bankfull indicators. Collectively, these findings indicate that mixed alluvial–bedrock channels exhibit first-order lithologic controls (lithologic resistance and valley confinement) of channel geometry, second-order hydrologic (flow regime) control of channel dimensions, and third-order sedimentary controls that exert subsidiary influence on channel shape and bed configuration.

Polygons, Pillars and Pavilions: Discovering Connections between Geometry and Architecture

ERIC Educational Resources Information Center

Madden, Sean Patrick

2017-01-01

Crowning the second semester of geometry, taught within a Catholic middle school, the author's students explored connections between the geometry of regular polygons and architecture of local buildings. They went on to explore how these principles apply famous buildings around the world such as the monuments of Washington, D.C. and the elliptical…

Symmetry and singularity properties of second-order ordinary differential equations of Lie's type III

NASA Astrophysics Data System (ADS)

Andriopoulos, K.; Leach, P. G. L.

2007-04-01

We extend the work of Abraham-Shrauner [B. Abraham-Shrauner, Hidden symmetries and linearization of the modified Painleve-Ince equation, J. Math. Phys. 34 (1993) 4809-4816] on the linearization of the modified Painleve-Ince equation to a wider class of nonlinear second-order ordinary differential equations invariant under the symmetries of time translation and self-similarity. In the process we demonstrate a remarkable connection with the parameters obtained in the singularity analysis of this class of equations.

A second order derivative scheme based on Bregman algorithm class

NASA Astrophysics Data System (ADS)

Campagna, Rosanna; Crisci, Serena; Cuomo, Salvatore; Galletti, Ardelio; Marcellino, Livia

2016-10-01

The algorithms based on the Bregman iterative regularization are known for efficiently solving convex constraint optimization problems. In this paper, we introduce a second order derivative scheme for the class of Bregman algorithms. Its properties of convergence and stability are investigated by means of numerical evidences. Moreover, we apply the proposed scheme to an isotropic Total Variation (TV) problem arising out of the Magnetic Resonance Image (MRI) denoising. Experimental results confirm that our algorithm has good performance in terms of denoising quality, effectiveness and robustness.

Interval oscillation criteria for second-order forced impulsive delay differential equations with damping term.

PubMed

Thandapani, Ethiraju; Kannan, Manju; Pinelas, Sandra

2016-01-01

In this paper, we present some sufficient conditions for the oscillation of all solutions of a second order forced impulsive delay differential equation with damping term. Three factors-impulse, delay and damping that affect the interval qualitative properties of solutions of equations are taken into account together. The results obtained in this paper extend and generalize some of the the known results for forced impulsive differential equations. An example is provided to illustrate the main result.

Design study of superconducting magnets for a combustion magnetohydrodynamic (MHD) generator

NASA Technical Reports Server (NTRS)

Thome, R. J.; Ayers, J. W.

1977-01-01

Design trade off studies for 13 different superconducting magnet systems were carried out. Based on these results, preliminary design characteristics were prepared for several superconducting magnet systems suitable for use with a combustion driven MHD generator. Each magnet generates a field level of 8 T in a volume 1.524 m (60 in.) long with a cross section 0.254 m x 0.254 m (10 in. x 10 in.) at the inlet and 0.406 m x .406 m (16 in. x 16 in.) at the outlet. The first design involves a racetrack coil geometry intended for operation at 4.2 K; the second design uses a racetrack geometry at 2.0 K; and the third design utilizes a rectangular saddle geometry at 4.2 K. Each case was oriented differently in terms of MHD channel axis and main field direction relative to gravity in order to evaluate fabrication ease. All cases were designed such that the system could be disassembled to allow for alteration of field gradient in the MHD channel by changing the angle between coils. Preliminary design characteristics and assembly drawings were generated for each case.

High resolution subsurface imaging using resonance-enhanced detection in 2nd-harmonic KPFM.

PubMed

Cadena, Maria Jose; Reifenberger, Ronald G; Raman, Arvind

2018-06-28

Second harmonic Kelvin probe force microscopy is a robust mechanism for subsurface imaging at the nanoscale. Here we exploit resonance-enhanced detection as a way to boost the subsurface contrast with higher force sensitivity using lower bias voltages, in comparison to the traditional off-resonance case. In this mode, the second harmonic signal of the electrostatic force is acquired at one of the eigenmode frequencies of the microcantilever. As a result, high-resolution subsurface images are obtained in a variety of nanocomposites. To further understand the subsurface imaging detection upon electrostatic forces, we use a finite element model that approximates the geometry of the probe and sample. This allows the investigation of the contrast mechanism, the depth sensitivity and lateral resolution depending on tip-sample properties. © 2018 IOP Publishing Ltd.

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

Johnston, David C.

Here, the influence of uniaxial single-ion anisotropy –DS 2 z on the magnetic and thermal properties of Heisenberg antiferromagnets (AFMs) is investigated. The uniaxial anisotropy is treated exactly and the Heisenberg interactions are treated within unified molecular field theory (MFT), where thermodynamic variables are expressed in terms of directly measurable parameters. The properties of collinear AFMs with ordering along the z axis (D>0) in applied field H z = 0 are calculated versus D and temperature T, including the ordered moment μ, the Néel temperature T N, the magnetic entropy, internal energy, heat capacity, and the anisotropic magnetic susceptibilities χmore » ∥ and χ ⊥ in the paramagnetic (PM) and AFM states. The high-field average magnetization per spin μ z(H z,D,T) is found, and the critical field H c(D,T) is derived at which the second-order AFM to PM phase transition occurs. The magnetic properties of the spin-flop (SF) phase are calculated, including the zero-field properties T N(D) and μ(D,T). The high-field μ z(H z,D,T) is determined, together with the associated spin-flop field H SF(D,T) at which a second-order SF to PM phase transition occurs. The free energies of the AFM, SF, and PM phases are derived from which H z–T phase diagrams are constructed. For f J =–1 and –0.75, where f J = θ pJ/T NJ and θ pJ and T NJ are the Weiss temperature in the Curie-Weiss law and the Néel temperature due to exchange interactions alone, respectively, phase diagrams in the H z–T plane similar to previous results are obtained. However, for f J = 0 we find a topologically different phase diagram where a spin-flop bubble with PM and AFM boundaries occurs at finite H z and T. Also calculated are properties arising from a perpendicular magnetic field, including the perpendicular susceptibility χ ⊥(D,T), the associated effective torque at low fields arising from the –DS 2 z term in the Hamiltonian, the high-field perpendicular magnetization μ ⊥, and the perpendicular critical field H c⊥ at which the second-order AFM to PM phase transition occurs. In addition to the above results for D > 0, the T N(D) and ordered moment μ(T,D) for collinear AFM ordering along the x axis with D < 0 are determined. In order to compare the properties of the above spin systems with those of noninteracting systems with –DS 2 z uniaxial anisotropy with either sign of D, Supplemental Material is provided in which results for the thermal and magnetic properties of such noninteracting spin systems are given.« less

Cessations and reversals of the large-scale circulation in turbulent thermal convection.

PubMed

Xi, Heng-Dong; Xia, Ke-Qing

2007-06-01

We present an experimental study of cessations and reversals of the large-scale circulation (LSC) in turbulent thermal convection in a cylindrical cell of aspect ratio (Gamma) 1/2 . It is found that cessations and reversals of the LSC occur in Gamma = 1/2 geometry an order-of-magnitude more frequently than they do in Gamma=1 cells, and that after a cessation the LSC is most likely to restart in the opposite direction, i.e., reversals of the LSC are the most probable cessation events. This contrasts sharply to the finding in Gamma=1 geometry and implies that cessations in the two geometries are governed by different dynamics. It is found that the occurrence of reversals is a Poisson process and that a stronger rebound of the flow strength after a reversal or cessation leads to a longer period of stability of the LSC. Several properties of reversals and cessations in this system are found to be statistically similar to those of geomagnetic reversals. A direct measurement of the velocity field reveals that a cessation corresponds to a momentary decoherence of the LSC.

Investigation of mechanical properties of kenaf, hemp and E-glass fiber reinforced composites

NASA Astrophysics Data System (ADS)

Dinesh, Veena; Shivanand, H. K.; Vidyasagar, H. N.; Chari, V. Srinivasa

2018-04-01

Recently the use of fiber reinforced polymer composite in the automobile, aerospace overwhelming designing sectors has increased tremendously due to the ecological issues and health hazard possessed by the synthetic fiber during disposal and manufacturing. The paper presents tensile strength, flexural strength and hardness of kenaf-E glass-kenaf, hemp-E glass-hemp and kenaf-E glass-hemp fiber reinforced polyester composites. The composite plates are shaped according to the standard geometry and uni-axially loaded in order to investigate the tensile responses of each combination. In addition to the physical and mechanical properties, processing methods and application of kenaf and hemp fiber composites is also discussed.

Theoretical study on the spectroscopic and third-order nonlinear optical properties of two-dimensional charge-transfer pyrazine derivatives

NASA Astrophysics Data System (ADS)

Li, Haipeng; Zhang, Yi; Bi, Zetong; Xu, Runfeng; Li, Mingxue; Shen, Xiaopeng; Tang, Gang; Han, Kui

2017-12-01

In this paper, density functional theory method was employed to study the electronic absorption spectrum and electronic static second hyperpolarisability of X-shaped pyrazine derivatives with two-dimensional charge-transfer structures. Computational results show that the push-pull electron abilities of the substituent groups and the length of the conjugated chains affect the electronic spectrum and static second hyperpolarisability of the pyrazine derivatives. As the push-pull electron abilities of the substituent groups or the length of the conjugated chains increases, the frontier molecular orbital energy gap decreases, resulting in increased second hyperpolarisability and redshift of the electronic absorption bands. The electronic absorption spectra of the pyrazine derivatives maintain good transparency in the blue light band. The electronic static second hyperpolarisability exhibits a linear relationship to the frontier molecular orbital energy gap. Particularly, increasing/decreasing the push-pull electron abilities of the substituent groups considerably affect the static second hyperpolarisability in long conjugated systems, which is important to the modulation of molecular organic nonlinear optical (NLO) properties. The studied pyrazine derivatives show large third-order NLO response and good transparency in the blue light band and are thus promising candidates as NLO materials for photonics applications.

A micro-hydrology computation ordering algorithm

NASA Astrophysics Data System (ADS)

Croley, Thomas E.

1980-11-01

Discrete-distributed-parameter models are essential for watershed modelling where practical consideration of spatial variations in watershed properties and inputs is desired. Such modelling is necessary for analysis of detailed hydrologic impacts from management strategies and land-use effects. Trade-offs between model validity and model complexity exist in resolution of the watershed. Once these are determined, the watershed is then broken into sub-areas which each have essentially spatially-uniform properties. Lumped-parameter (micro-hydrology) models are applied to these sub-areas and their outputs are combined through the use of a computation ordering technique, as illustrated by many discrete-distributed-parameter hydrology models. Manual ordering of these computations requires fore-thought, and is tedious, error prone, sometimes storage intensive and least adaptable to changes in watershed resolution. A programmable algorithm for ordering micro-hydrology computations is presented that enables automatic ordering of computations within the computer via an easily understood and easily implemented "node" definition, numbering and coding scheme. This scheme and the algorithm are detailed in logic flow-charts and an example application is presented. Extensions and modifications of the algorithm are easily made for complex geometries or differing microhydrology models. The algorithm is shown to be superior to manual ordering techniques and has potential use in high-resolution studies.

Investigation of coaxial jet noise and inlet choking using an F-111A airplane

NASA Technical Reports Server (NTRS)

Putnam, T. W.

1973-01-01

Measurements of engine noise generated by an F-111A airplane positioned on a thrustmeasuring platform were made at angles of 0 deg to 160 deg from the aircraft heading. Sound power levels, power spectra, and directivity patterns are presented for jet exit velocities between 260 feet per second and 2400 feet per second. The test results indicate that the total acoustic power was proportional to the eighth power of the core jet velocity for core exhaust velocities greater than 300 meters per second (985 feet per second) and that little or no mixing of the core and fan streams occurred. The maximum sideline noise was most accurately predicted by using the average jet velocity for velocities above 300 meters per second (985 feet per second). The acoustic power spectrum was essentially the same for the single jet flow of afterburner operation and the coaxial flow of the nonafterburning condition. By varying the inlet geometry and cowl position, reductions in the sound pressure level of the blade passing frequency on the order of 15 decibels to 25 decibels were observed for inlet Mach numbers of 0.8 to 0.9.

Use of CAD Geometry in MDO

NASA Technical Reports Server (NTRS)

Samareh, Jamshid A.

1996-01-01

The purpose of this paper is to discuss the use of Computer-Aided Design (CAD) geometry in a Multi-Disciplinary Design Optimization (MDO) environment. Two techniques are presented to facilitate the use of CAD geometry by different disciplines, such as Computational Fluid Dynamics (CFD) and Computational Structural Mechanics (CSM). One method is to transfer the load from a CFD grid to a CSM grid. The second method is to update the CAD geometry for CSM deflection.

Non-critically phase-matched second harmonic generation and third order nonlinearity in organic crystal glucuronic acid γ-lactone

NASA Astrophysics Data System (ADS)

Saripalli, Ravi Kiran; Katturi, Naga Krishnakanth; Soma, Venugopal Rao; Bhat, H. L.; Elizabeth, Suja

2017-12-01

The linear, second order, and third order nonlinear optical properties of glucuronic acid γ-lactone single crystals were investigated. The optic axes and principal dielectric axes were identified through optical conoscopy and the principal refractive indices were obtained using the Brewster's angle method. Conic sections were observed which is perceived to be due to spontaneous non-collinear phase matching. The direction of collinear phase matching was determined and the deff evaluated in this direction was 0.71 pm/V. Open and closed aperture Z-scan measurements with femtosecond pulses revealed high third order nonlinearity in the form of self-defocusing, two-photon absorption, as well as saturable absorption.

Fast in-situ tool inspection based on inverse fringe projection and compact sensor heads

NASA Astrophysics Data System (ADS)

Matthias, Steffen; Kästner, Markus; Reithmeier, Eduard

2016-11-01

Inspection of machine elements is an important task in production processes in order to ensure the quality of produced parts and to gather feedback for the continuous improvement process. A new measuring system is presented, which is capable of performing the inspection of critical tool geometries, such as gearing elements, inside the forming machine. To meet the constraints on sensor head size and inspection time imposed by the limited space inside the machine and the cycle time of the process, the measuring device employs a combination of endoscopy techniques with the fringe projection principle. Compact gradient index lenses enable a compact design of the sensor head, which is connected to a CMOS camera and a flexible micro-mirror based projector via flexible fiber bundles. Using common fringe projection patterns, the system achieves measuring times of less than five seconds. To further reduce the time required for inspection, the generation of inverse fringe projection patterns has been implemented for the system. Inverse fringe projection speeds up the inspection process by employing object-adapted patterns, which enable the detection of geometry deviations in a single image. Two different approaches to generate object adapted patterns are presented. The first approach uses a reference measurement of a manufactured tool master to generate the inverse pattern. The second approach is based on a virtual master geometry in the form of a CAD file and a ray-tracing model of the measuring system. Virtual modeling of the measuring device and inspection setup allows for geometric tolerancing for free-form surfaces by the tool designer in the CAD-file. A new approach is presented, which uses virtual tolerance specifications and additional simulation steps to enable fast checking of metric tolerances. Following the description of the pattern generation process, the image processing steps required for inspection are demonstrated on captures of gearing geometries.

The Butterfly and the Photon:. New Perspectives on Unpredictability, and the Notion of Casual Reality, in Quantum Physics

NASA Astrophysics Data System (ADS)

Palmer, T. N.

2012-12-01

This essay discusses a proposal that draws together the three great revolutionary theories of 20th Century physics: quantum theory, relativity theory and chaos theory. Motivated by the Bohmian notion of implicate order, and what in chaos theory would be described as a strange attractor, the proposal attributes special ontological significance to certain non-computable, dynamically invariant state-space geometries for the universe as a whole. Studying the phenomenon of quantum interference, it is proposed to understand quantum wave-particle duality, and indeed classical electromagnetism, in terms of particles in space time and waves on this state space geometry. Studying the EPR experiment, the acausal constraints that this invariant geometry provides on spatially distant degrees of freedom, provides a way for the underlying dynamics to be consistent with the Bell theorem, yet be relativistically covariant ("nonlocality without nonlocality"). It is suggested that the physical basis for such non-computable geometries lies in properties of gravity with the information irreversibility implied by black hole no-hair theorems being crucial. In conclusion it is proposed that quantum theory may be emergent from an extended theory of gravity which is geometric not only in space time, but also in state space. Such a notion would undermine most current attempts to "quantise gravity".

Thermal Modeling of the Main Rings of Saturn through random distribution particle arrays and ray-tracing simulations

NASA Astrophysics Data System (ADS)

Flandes, Alberto; Spilker, Linda; Déau, Estelle

2016-10-01

Saturn's rings are a complex collection of icy particles with diameters from 1 m to few meters. Their natural window of study is the infrared because its temperatures are between 40K and 120K. The main driver of the temperature of these rings is the direct solar radiation as well as the solar radiation reflected off Saturn's atmosphere. The second most important energy source is the infrared radiation coming from Saturn itself. The study of the variations of temperatures of the rings, or, in general, their thermal behavior, may provide important information on their composition, their structure and their dynamics. Models that consider these and other energy sources are able to explain, to a first approximation, the observed temperature variations of the rings. The challenge for these models is to accurately describe the variation of illumination on the rings, i. e., how the illuminated and non-illuminated regions of the ring particles change at the different observation geometries. This shadowing mainly depends on the optical depth, as well as the general structure of the rings.In this work, We show a semi-analytical model that considers the main energy sources of the rings and their average properties (e.g., optical depth, particle size range and vertical distribution). In order to deal with the shadowing at specific geometries, the model uses the ray-tracing technique. The goal is to describe the ring temperatures observed by the Composite Infrared Spectrometer, CIRS, onboard the Cassini spacecraft, which is in orbit around Saturn since 2004. So far, the model is able to reproduce some of the general features of specific regions of the A, B and C rings.

Nustar Reveals the Extreme Properties of the Super-Eddington Accreting Supermassive Black Hole in PG 1247+267

NASA Technical Reports Server (NTRS)

Lanzuisi, G.; Perna, M.; Comastri, A.; Cappi, M.; Dadina, M.; Marinucci, A.; Masini, A.; Matt, G.; Vagnetti, F.; Vignali, C.;

Charging of the Van Allen Probes: Theory and Simulations

NASA Astrophysics Data System (ADS)

Delzanno, G. L.; Meierbachtol, C.; Svyatskiy, D.; Denton, M.

2017-12-01

The electrical charging of spacecraft has been a known problem since the beginning of the space age. Its consequences can vary from moderate (single event upsets) to catastrophic (total loss of the spacecraft) depending on a variety of causes, some of which could be related to the surrounding plasma environment, including emission processes from the spacecraft surface. Because of its complexity and cost, this problem is typically studied using numerical simulations. However, inherent unknowns in both plasma parameters and spacecraft material properties can lead to inaccurate predictions of overall spacecraft charging levels. The goal of this work is to identify and study the driving causes and necessary parameters for particular spacecraft charging events on the Van Allen Probes (VAP) spacecraft. This is achieved by making use of plasma theory, numerical simulations, and on-board data. First, we present a simple theoretical spacecraft charging model, which assumes a spherical spacecraft geometry and is based upon the classical orbital-motion-limited approximation. Some input parameters to the model (such as the warm plasma distribution function) are taken directly from on-board VAP data, while other parameters are either varied parametrically to assess their impact on the spacecraft potential, or constrained through spacecraft charging data and statistical techniques. Second, a fully self-consistent numerical simulation is performed by supplying these parameters to CPIC, a particle-in-cell code specifically designed for studying plasma-material interactions. CPIC simulations remove some of the assumptions of the theoretical model and also capture the influence of the full geometry of the spacecraft. The CPIC numerical simulation results will be presented and compared with on-board VAP data. This work will set the foundation for our eventual goal of importing the full plasma environment from the LANL-developed SHIELDS framework into CPIC, in order to more accurately predict spacecraft charging.

Nonlinear geometries in liquid crystals and liquid crystalline polymers

NASA Astrophysics Data System (ADS)

Dingemans, Theo Jacobus

The thermodynamic properties of thermotropic liquid crystals (LCs), and polymeric LCs are strongly dependent on mesogenic shape and in order to explore the relationships between shape and physical properties new, nonlinear geometries were examined. Symmetric oxadiazole based model compounds were synthesized and despite an internal exocyclic bond angle of 134sp° the model compounds exhibit a variety of mesophases. Conoscopic studies on bis(p-hexyloxyphenyl) 4,4sp'- (1,3,4-oxadiazole-2,5-diyl) dicarboxylate in its phase Ssb{A} phase are not consistent with the uniaxial Ssb{A} phase, but rather a biaxial Ssb{CM} phase. Uniaxial and biaxial mesogenic monomers were incorporated in main-chain polyesters. Transition temperatures of the interfacially prepared polymers were higher than materials that were melt polymerized. sp{13}C NMR showed that all polymers prepared by melt condensation have random monomer sequence distributions at the diad level. Thiophene and 1,3-phenylene modified p-quinquephenyls were synthesized in order to investigate the effects of mesogen nonlinearity and dipole direction on the LC thermodynamic properties. Results indicate that shape asymmetry favors mesophase formation and stability; the thiophene dipole moment appears to have no effect. The 120sp° exocyclic bond angle disrupts liquid crystallinity in 1,3-phenylene derivatives. Additionally the placement of 2,5-thiophene in "p-quinquephenyls" affects a red shift in its UV absorption. This was exploited in single layer light emitting diodes (LEDs) to tune the electroluminescence emission. In double layer LEDs these compounds function as efficient hole transport materials with high light outputs. Ferroelectric LCs derived from isoleucine were synthesized and shown to have spontaneous polarizations that are a strong function of halogen size (F > Cl > Br).

Enhanced third-order nonlinear optical properties determined in thin films using the Z-scan technique: bis(μ-4,4'-oxydibenzoato)bis[(4'-phenyl-2,2':6',2''-terpyridine)cobalt(II)].

PubMed

Liu, Runqiang; Zhao, Ning; Liu, Ping; An, Caixia; Lian, Zhaoxun

2016-05-01

π-Conjugated organic materials exhibit high and tunable nonlinear optical (NLO) properties, and fast response times. 4'-Phenyl-2,2':6',2''-terpyridine (PTP) is an important N-heterocyclic ligand involving π-conjugated systems, however, studies concerning the third-order NLO properties of terpyridine transition metal complexes are limited. The title binuclear terpyridine Co(II) complex, bis(μ-4,4'-oxydibenzoato)-κ(3)O,O':O'';κ(3)O'':O,O'-bis[(4'-phenyl-2,2':6',2''-terpyridine-κ(3)N,N',N'')cobalt(II)], [Co2(C14H8O5)2(C21H15N3)2], (1), has been synthesized under hydrothermal conditions. In the crystal structure, each Co(II) cation is surrounded by three N atoms of a PTP ligand and three O atoms, two from a bidentate and one from a symmetry-related monodentate 4,4'-oxydibenzoate (ODA(2-)) ligand, completing a distorted octahedral coordination geometry. Neighbouring [Co(PTP)](2+) units are bridged by ODA(2-) ligands to form a ring-like structure. The third-order nonlinear optical (NLO) properties of (1) and PTP were determined in thin films using the Z-scan technique. The title compound shows a strong third-order NLO saturable absorption (SA), while PTP exhibits a third-order NLO reverse saturable absorption (RSA). The absorptive coefficient β of (1) is -37.3 × 10(-7) m W(-1), which is larger than that (8.96 × 10(-7) m W(-1)) of PTP. The third-order NLO susceptibility χ((3)) values are calculated as 6.01 × 10(-8) e.s.u. for (1) and 1.44 × 10(-8) e.s.u. for PTP.

Validation of Cloud Properties From Multiple Satellites Using CALIOP Data

NASA Technical Reports Server (NTRS)

Yost, Christopher R.; Minnis, Patrick; Bedka, Kristopher M.; Heck, Patrick W.; Palikonda, Rabindra; Sun-Mack, Sunny; Trepte, Qing

2016-01-01

The NASA Langley Satellite ClOud and Radiative Property retrieval System (SatCORPS) is routinely applied to multispectral imagery from several geostationary and polar-orbiting imagers to retrieve cloud properties for weather and climate applications. Validation of the retrievals with independent datasets is continuously ongoing in order to understand differences caused by calibration, spatial resolution, viewing geometry, and other factors. The CALIOP instrument provides a decade of detailed cloud observations which can be used to evaluate passive imager retrievals of cloud boundaries, thermodynamic phase, cloud optical depth, and water path on a global scale. This paper focuses on comparisons of CALIOP retrievals to retrievals from MODIS, VIIRS, AVHRR, GOES, SEVIRI, and MTSAT. CALIOP is particularly skilled at detecting weakly-scattering cirrus clouds with optical depths less than approx. 0.5. These clouds are often undetected by passive imagers and the effect this has on the property retrievals is discussed.

Three-dimensional light-tissue interaction models for bioluminescence tomography

NASA Astrophysics Data System (ADS)

Côté, D.; Allard, M.; Henkelman, R. M.; Vitkin, I. A.

2005-09-01

Many diagnostic and therapeutic approaches in medical physics today take advantage of the unique properties of light and its interaction with tissues. Because light scatters in tissue, our ability to develop these techniques depends critically on our knowledge of the distribution of light in tissue. Solutions to the diffusion equation can provide such information, but often lack the flexibility required for more general problems that involve, for instance, inhomogeneous optical properties, light polarization, arbitrary three-dimensional geometries, or arbitrary scattering. Monte Carlo techniques, which statistically sample the light distribution in tissue, offer a better alternative to analytical models. First, we discuss our implementation of a validated three-dimensional polarization-sensitive Monte Carlo algorithm and demonstrate its generality with respect to the geometry and scattering models it can treat. Second, we apply our model to bioluminescence tomography. After appropriate genetic modifications to cell lines, bioluminescence can be used as an indicator of cell activity, and is often used to study tumour growth and treatment in animal models. However, the amount of light escaping the animal is strongly dependent on the position and size of the tumour. Using forward models and structural data from magnetic resonance imaging, we show how the models can help to determine the location and size of tumour made of bioluminescent cancer cells in the brain of a mouse.

Computation of three-dimensional compressible boundary layers to fourth-order accuracy on wings and fuselages

NASA Technical Reports Server (NTRS)

Iyer, Venkit

1990-01-01

A solution method, fourth-order accurate in the body-normal direction and second-order accurate in the stream surface directions, to solve the compressible 3-D boundary layer equations is presented. The transformation used, the discretization details, and the solution procedure are described. Ten validation cases of varying complexity are presented and results of calculation given. The results range from subsonic flow to supersonic flow and involve 2-D or 3-D geometries. Applications to laminar flow past wing and fuselage-type bodies are discussed. An interface procedure is used to solve the surface Euler equations with the inviscid flow pressure field as the input to assure accurate boundary conditions at the boundary layer edge. Complete details of the computer program used and information necessary to run each of the test cases are given in the Appendix.

Accuracy-preserving source term quadrature for third-order edge-based discretization

NASA Astrophysics Data System (ADS)

Nishikawa, Hiroaki; Liu, Yi

2017-09-01

In this paper, we derive a family of source term quadrature formulas for preserving third-order accuracy of the node-centered edge-based discretization for conservation laws with source terms on arbitrary simplex grids. A three-parameter family of source term quadrature formulas is derived, and as a subset, a one-parameter family of economical formulas is identified that does not require second derivatives of the source term. Among the economical formulas, a unique formula is then derived that does not require gradients of the source term at neighbor nodes, thus leading to a significantly smaller discretization stencil for source terms. All the formulas derived in this paper do not require a boundary closure, and therefore can be directly applied at boundary nodes. Numerical results are presented to demonstrate third-order accuracy at interior and boundary nodes for one-dimensional grids and linear triangular/tetrahedral grids over straight and curved geometries.

The piecewise-linear predictor-corrector code - A Lagrangian-remap method for astrophysical flows

NASA Technical Reports Server (NTRS)

Lufkin, Eric A.; Hawley, John F.

1993-01-01

We describe a time-explicit finite-difference algorithm for solving the nonlinear fluid equations. The method is similar to existing Eulerian schemes in its use of operator-splitting and artificial viscosity, except that we solve the Lagrangian equations of motion with a predictor-corrector and then remap onto a fixed Eulerian grid. The remap is formulated to eliminate errors associated with coordinate singularities, with a general prescription for remaps of arbitrary order. We perform a comprehensive series of tests on standard problems. Self-convergence tests show that the code has a second-order rate of convergence in smooth, two-dimensional flow, with pressure forces, gravity, and curvilinear geometry included. While not as accurate on idealized problems as high-order Riemann-solving schemes, the predictor-corrector Lagrangian-remap code has great flexibility for application to a variety of astrophysical problems.

On the spectrum and polarization of magnetar flare emission

NASA Astrophysics Data System (ADS)

Taverna, R.; Turolla, R.

2017-08-01

Bursts and flares are among the distinctive observational manifestations of magnetars, isolated neutron stars endowed with an ultrastrong magnetic field (B ≈ 1014-1015 G). It is believed that these events arise in a hot electron-positron plasma that remains trapped within the closed magnetic field lines. We developed a simple radiative transfer model to simulate magnetar flare emission in the case of a steady trapped fireball. After dividing the fireball surface in a number of plane-parallel slabs, the local spectral and polarization properties are obtained integrating the radiative transfer equations for the two normal modes. We assume that magnetic Thomson scattering is the dominant source of opacity, and neglect contributions from second-order radiative processes, although double-Compton scattering is accounted for in establishing local thermal equilibrium in the fireball atmospheric layers. The observed spectral and polarization properties as measured by a distant observer are obtained by summing the contributions from the patches that are visible for a given viewing geometry by means of a ray-tracing code. The spectra we obtained in the 1-100 keV energy range are thermal and can be described in terms of the superposition of two blackbodies. The blackbody temperature and the emitting area ratio are in broad agreement with the available observations. The predicted linear polarization degree is, in general, greater than 80 per cent over the entire energy range and should be easily detectable by new-generation X-ray polarimeters, such as IXPE, XIPE and eXTP.

Detection of gastrointestinal cancer by elastic scattering and absorption spectroscopies with the Los Alamos Optical Biopsy System

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

Mourant, J.R.; Boyer, J.; Johnson, T.M.

1995-03-01

The Los Alamos National Laboratory has continued the development of the Optical Biopsy System (OBS) for noninvasive, real-time in situ diagnosis of tissue pathologies. In proceedings of earlier SPIE conferences we reported on clinical measurements in the bladder, and we report here on recent results of clinical tests in the gastrointestinal tract. With the OBS, tissue pathologies are detected/diagnosed using spectral measurements of the elastic optical transport properties (scattering and absorption) of the tissue over a wide range of wavelengths. The use of elastic scattering as the key to optical tissue diagnostics in the OBS is based on the factmore » that many tissue pathologies, including a majority of cancer forms, exhibit significant architectural changes at the cellular and sub-cellular level. Since the cellular components that cause elastic scattering have dimensions typically on the order of visible to near-IR wavelengths, the elastic (Mie) scattering properties will be wavelength dependent. Thus, morphology and size changes can be expected to cause significant changes m an optical signature that is derived from the wavelength-dependence of elastic scattering. Additionally, the optical geometry of the OBS beneficially enhances its sensitivity for measuring absorption bands. The OBS employs a small fiber-optic probe that is amenable to use with any endoscope or catheter, or to direct surface examination, as well as interstitial needle insertion. Data acquistion/display time is <1 second.« less

Unraveling halide hydration: A high dilution approach.

PubMed

Migliorati, Valentina; Sessa, Francesco; Aquilanti, Giuliana; D'Angelo, Paola

2014-07-28

The hydration properties of halide aqua ions have been investigated combining classical Molecular Dynamics (MD) with Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy. Three halide-water interaction potentials recently developed [M. M. Reif and P. H. Hünenberger, J. Chem. Phys. 134, 144104 (2011)], along with three plausible choices for the value of the absolute hydration free energy of the proton (ΔG [minus sign in circle symbol]hyd[H+]), have been checked for their capability to properly describe the structural properties of halide aqueous solutions, by comparing the MD structural results with EXAFS experimental data. A very good agreement between theory and experiment has been obtained with one parameter set, namely LE, thus strengthening preliminary evidences for a ΔG [minus sign in circle symbol]hyd[H] value of -1100 kJ mol(-1) [M. M. Reif and P. H. Hünenberger, J. Chem. Phys. 134, 144104 (2011)]. The Cl(-), Br(-), and I(-) ions have been found to form an unstructured and disordered first hydration shell in aqueous solution, with a broad distribution of instantaneous coordination numbers. Conversely, the F(-) ion shows more ordered and defined first solvation shell, with only two statistically relevant coordination geometries (six and sevenfold complexes). Our thorough investigation on the effect of halide ions on the microscopic structure of water highlights that the perturbation induced by the Cl(-), Br(-), and I(-) ions does not extend beyond the ion first hydration shell, and the structure of water in the F(-) second shell is also substantially unaffected by the ion.

Liquid crystalline tactoids: ordered structure, defective coalescence and evolution in confined geometries

NASA Astrophysics Data System (ADS)

Wang, Pei-Xi; MacLachlan, Mark J.

2017-12-01

Tactoids are liquid crystalline microdroplets that spontaneously nucleate from isotropic dispersions, and transform into macroscopic anisotropic phases. These intermediate structures have been found in a range of molecular, polymeric and colloidal liquid crystals. Typically only studied by polarized optical microscopy, these ordered but easily deformable microdroplets are now emerging as interesting components for structural investigations and developing new materials. In this review, we highlight the structure, property and transformation of tactoids in different compositions, but especially cellulose nanocrystals. We have selected references that illustrate the diversity and most exciting developments in tactoid research, while capturing the historical development of this field. This article is part of a discussion meeting issue `New horizons for cellulose nanotechnology'.

Ground-Based Gas-Liquid Flow Research in Microgravity Conditions: State of Knowledge

NASA Technical Reports Server (NTRS)

McQuillen, J.; Colin, C.; Fabre, J.

1999-01-01

During the last decade, ground-based microgravity facilities have been utilized in order to obtain predictions for spacecraft system designers and further the fundamental understanding of two-phase flow. Although flow regime, pressure drop and heat transfer coefficient data has been obtained for straight tubes and a limited number of fittings, measurements of the void fraction, film thickness, wall shear stress, local velocity and void information are also required in order to develop general mechanistic models that can be utilized to ascertain the effects of fluid properties, tube geometry and acceleration levels. A review of this research is presented and includes both empirical data and mechanistic models of the flow behavior.

Saturation behavior: a general relationship described by a simple second-order differential equation.

PubMed

Kepner, Gordon R

2010-04-13

The numerous natural phenomena that exhibit saturation behavior, e.g., ligand binding and enzyme kinetics, have been approached, to date, via empirical and particular analyses. This paper presents a mechanism-free, and assumption-free, second-order differential equation, designed only to describe a typical relationship between the variables governing these phenomena. It develops a mathematical model for this relation, based solely on the analysis of the typical experimental data plot and its saturation characteristics. Its utility complements the traditional empirical approaches. For the general saturation curve, described in terms of its independent (x) and dependent (y) variables, a second-order differential equation is obtained that applies to any saturation phenomena. It shows that the driving factor for the basic saturation behavior is the probability of the interactive site being free, which is described quantitatively. Solving the equation relates the variables in terms of the two empirical constants common to all these phenomena, the initial slope of the data plot and the limiting value at saturation. A first-order differential equation for the slope emerged that led to the concept of the effective binding rate at the active site and its dependence on the calculable probability the interactive site is free. These results are illustrated using specific cases, including ligand binding and enzyme kinetics. This leads to a revised understanding of how to interpret the empirical constants, in terms of the variables pertinent to the phenomenon under study. The second-order differential equation revealed the basic underlying relations that describe these saturation phenomena, and the basic mathematical properties of the standard experimental data plot. It was shown how to integrate this differential equation, and define the common basic properties of these phenomena. The results regarding the importance of the slope and the new perspectives on the empirical constants governing the behavior of these phenomena led to an alternative perspective on saturation behavior kinetics. Their essential commonality was revealed by this analysis, based on the second-order differential equation.

Conservation laws and rogue waves for a higher-order nonlinear Schrödinger equation with variable coefficients in the inhomogeneous fiber

NASA Astrophysics Data System (ADS)

Du, Zhong; Tian, Bo; Wu, Xiao-Yu; Liu, Lei; Sun, Yan

2017-07-01

Subpicosecond or femtosecond optical pulse propagation in the inhomogeneous fiber can be described by a higher-order nonlinear Schrödinger equation with variable coefficients, which is investigated in the paper. Via the Ablowitz-Kaup-Newell-Segur system and symbolic computation, the Lax pair and infinitely-many conservation laws are deduced. Based on the Lax pair and a modified Darboux transformation technique, the first- and second-order rogue wave solutions are constructed. Effects of the groupvelocity dispersion and third-order dispersion on the properties of the first- and second-order rouge waves are graphically presented and analyzed: The groupvelocity dispersion and third-order dispersion both affect the ranges and shapes of the first- and second-order rogue waves: The third-order dispersion can produce a skew angle of the first-order rogue wave and the skew angle rotates counterclockwise with the increase of the groupvelocity dispersion, when the groupvelocity dispersion and third-order dispersion are chosen as the constants; When the groupvelocity dispersion and third-order dispersion are taken as the functions of the propagation distance, the linear, X-shaped and parabolic trajectories of the rogue waves are obtained.

Numerical computation of diffusion on a surface.

PubMed

Schwartz, Peter; Adalsteinsson, David; Colella, Phillip; Arkin, Adam Paul; Onsum, Matthew

2005-08-09

We present a numerical method for computing diffusive transport on a surface derived from image data. Our underlying discretization method uses a Cartesian grid embedded boundary method for computing the volume transport in a region consisting of all points a small distance from the surface. We obtain a representation of this region from image data by using a front propagation computation based on level set methods for solving the Hamilton-Jacobi and eikonal equations. We demonstrate that the method is second-order accurate in space and time and is capable of computing solutions on complex surface geometries obtained from image data of cells.

Acoustic properties associated with rectangular geometry supersonic nozzles

NASA Technical Reports Server (NTRS)

Seiner, J. M.; Manning, J. C.; Ponton, M. K.

1986-01-01

Acoustic property experiments have been conducted to ascertain the behavior of rectangular geometry supersonic nozzles whose throat aspect ratios vary over a 2.0-7.6 range, and whose three partial sidewall geometries range from full to 75-percent cutback. The tests employed unheated air at static conditions for nozzle Mach numbers of 1.35-1.66. It is found that sonic fatigue failures are possible at certain partial sidewall geometries and high nozzle aspect ratios. Unlike axisymmetric supersonic nozzles, shock noise dominates both the rear and forward arc for throat aspect ratio cases greater than 5.6. Jet screech frequency was adequately predicted with a simple vortex sheel model.

Influence of uniaxial single-ion anisotropy on the magnetic and thermal properties of Heisenberg antiferromagnets within unified molecular field theory

DOE PAGES

Johnston, David C.

2017-03-17

Here, the influence of uniaxial single-ion anisotropy –DS 2 z on the magnetic and thermal properties of Heisenberg antiferromagnets (AFMs) is investigated. The uniaxial anisotropy is treated exactly and the Heisenberg interactions are treated within unified molecular field theory (MFT), where thermodynamic variables are expressed in terms of directly measurable parameters. The properties of collinear AFMs with ordering along the z axis (D>0) in applied field H z = 0 are calculated versus D and temperature T, including the ordered moment μ, the Néel temperature T N, the magnetic entropy, internal energy, heat capacity, and the anisotropic magnetic susceptibilities χmore » ∥ and χ ⊥ in the paramagnetic (PM) and AFM states. The high-field average magnetization per spin μ z(H z,D,T) is found, and the critical field H c(D,T) is derived at which the second-order AFM to PM phase transition occurs. The magnetic properties of the spin-flop (SF) phase are calculated, including the zero-field properties T N(D) and μ(D,T). The high-field μ z(H z,D,T) is determined, together with the associated spin-flop field H SF(D,T) at which a second-order SF to PM phase transition occurs. The free energies of the AFM, SF, and PM phases are derived from which H z–T phase diagrams are constructed. For f J =–1 and –0.75, where f J = θ pJ/T NJ and θ pJ and T NJ are the Weiss temperature in the Curie-Weiss law and the Néel temperature due to exchange interactions alone, respectively, phase diagrams in the H z–T plane similar to previous results are obtained. However, for f J = 0 we find a topologically different phase diagram where a spin-flop bubble with PM and AFM boundaries occurs at finite H z and T. Also calculated are properties arising from a perpendicular magnetic field, including the perpendicular susceptibility χ ⊥(D,T), the associated effective torque at low fields arising from the –DS 2 z term in the Hamiltonian, the high-field perpendicular magnetization μ ⊥, and the perpendicular critical field H c⊥ at which the second-order AFM to PM phase transition occurs. In addition to the above results for D > 0, the T N(D) and ordered moment μ(T,D) for collinear AFM ordering along the x axis with D < 0 are determined. In order to compare the properties of the above spin systems with those of noninteracting systems with –DS 2 z uniaxial anisotropy with either sign of D, Supplemental Material is provided in which results for the thermal and magnetic properties of such noninteracting spin systems are given.« less

Second- and third-order nonlinear optical properties of unsubstituted and mono-substituted chalcones

NASA Astrophysics Data System (ADS)

Abegão, Luis M. G.; Fonseca, Ruben D.; Santos, Francisco A.; Souza, Gabriela B.; Barreiros, André Luis B. S.; Barreiros, Marizeth L.; Alencar, M. A. R. C.; Mendonça, Cleber R.; Silva, Daniel L.; De Boni, Leonardo; Rodrigues, J. J.

2016-03-01

This work describes the second and third orders of nonlinear optics properties of unsubstituted chalcone (C15H12O) and mono-substituted chalcone (C16H14O2) in solution, using hyper-Rayleigh scattering and Z-Scan techniques to determine the first molecular hyperpolarizability (β) and the two-photon absorption (2PA) cross section respectively. β Values of 25.4 × 10-30 esu and 31.6 × 10-30 esu, for unsubstituted and mono-substituted chalcone, respectively, dissolved in methanol have been obtained. The highest values of 2PA cross-sections obtained were 9 GM and 14 GM for unsubstituted and mono-substituted chalcone, respectively. The experimental 2PA cross sections obtained for each chalcone are in good agreement with theoretical results.

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

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

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

2016-05-23

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

Simulation studies of hydrodynamic aspects of magneto-inertial fusion and high order adaptive algorithms for Maxwell equations

NASA Astrophysics Data System (ADS)

Wu, Lingling

Three-dimensional simulations of the formation and implosion of plasma liners for the Plasma Jet Induced Magneto Inertial Fusion (PJMIF) have been performed using multiscale simulation technique based on the FronTier code. In the PJMIF concept, a plasma liner, formed by merging of a large number of radial, highly supersonic plasma jets, implodes on the target in the form of two compact plasma toroids, and compresses it to conditions of the nuclear fusion ignition. The propagation of a single jet with Mach number 60 from the plasma gun to the merging point was studied using the FronTier code. The simulation result was used as input to the 3D jet merger problem. The merger of 144, 125, and 625 jets and the formation and heating of plasma liner by compression waves have been studied and compared with recent theoretical predictions. The main result of the study is the prediction of the average Mach number reduction and the description of the liner structure and properties. We have also compared the effect of different merging radii. Spherically symmetric simulations of the implosion of plasma liners and compression of plasma targets have also been performed using the method of front tracking. The cases of single deuterium and xenon liners and double layer deuterium - xenon liners compressing various deuterium-tritium targets have been investigated, optimized for maximum fusion energy gains, and compared with theoretical predictions and scaling laws of [P. Parks, On the efficacy of imploding plasma liners for magnetized fusion target compression, Phys. Plasmas 15, 062506 (2008)]. In agreement with the theory, the fusion gain was significantly below unity for deuterium - tritium targets compressed by Mach 60 deuterium liners. In the most optimal setup for a given chamber size that contained a target with the initial radius of 20 cm compressed by 10 cm thick, Mach 60 xenon liner, the target ignition and fusion energy gain of 10 was achieved. Simulations also showed that composite deuterium - xenon liners reduce the energy gain due to lower target compression rates. The effect of heating of targets by alpha particles on the fusion energy gain has also been investigated. The study of the dependence of the ram pressure amplification on radial compressibility showed a good agreement with the theory. The study concludes that a liner with higher Mach number and lower adiabatic index gamma (the radio of specific heats) will generate higher ram pressure amplification and higher fusion energy gain. We implemented a second order embedded boundary method for the Maxwell equations in geometrically complex domains. The numerical scheme is second order in both space and time. Comparing to the first order stair-step approximation of complex geometries within the FDTD method, this method can avoid spurious solution introduced by the stair step approximation. Unlike the finite element method and the FE-FD hybrid method, no triangulation is needed for this scheme. This method preserves the simplicity of the embedded boundary method and it is easy to implement. We will also propose a conservative (symplectic) fourth order scheme for uniform geometry boundary.

Revisit of the relationship between the elastic properties and sound velocities at high pressures

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

Wang, Chenju; Yan, Xiaozhen; Institute of Atomic and Molecular Sciences, Sichuan University, Chengdu 610065

2014-09-14

The second-order elastic constants and stress-strain coefficients are defined, respectively, as the second derivatives of the total energy and the first derivative of the stress with respect to strain. Since the Lagrangian and infinitesimal strain are commonly used in the two definitions above, the second-order elastic constants and stress-strain coefficients are separated into two categories, respectively. In general, any of the four physical quantities is employed to characterize the elastic properties of materials without differentiation. Nevertheless, differences may exist among them at non-zero pressures, especially high pressures. Having explored the confusing issue systemically in the present work, we find thatmore » the four quantities are indeed different from each other at high pressures and these differences depend on the initial stress applied on materials. Moreover, the various relations between the four quantities depicting elastic properties of materials and high-pressure sound velocities are also derived from the elastic wave equations. As examples, we calculated the high-pressure sound velocities of cubic tantalum and hexagonal rhenium using these nexus. The excellent agreement of our results with available experimental data suggests the general applicability of the relations.« less

Quadratic RK shooting solution for a environmental parameter prediction boundary value problem

NASA Astrophysics Data System (ADS)

Famelis, Ioannis Th.; Tsitouras, Ch.

2014-10-01

Using tools of Information Geometry, the minimum distance between two elements of a statistical manifold is defined by the corresponding geodesic, e.g. the minimum length curve that connects them. Such a curve, where the probability distribution functions in the case of our meteorological data are two parameter Weibull distributions, satisfies a 2nd order Boundary Value (BV) system. We study the numerical treatment of the resulting special quadratic form system using Shooting method. We compare the solutions of the problem when we employ a classical Singly Diagonally Implicit Runge Kutta (SDIRK) 4(3) pair of methods and a quadratic SDIRK 5(3) pair . Both pairs have the same computational costs whereas the second one attains higher order as it is specially constructed for quadratic problems.

Resilient 3D hierarchical architected metamaterials

PubMed Central

Meza, Lucas R.; Zelhofer, Alex J.; Clarke, Nigel; Mateos, Arturo J.; Kochmann, Dennis M.; Greer, Julia R.

2015-01-01

Hierarchically designed structures with architectural features that span across multiple length scales are found in numerous hard biomaterials, like bone, wood, and glass sponge skeletons, as well as manmade structures, like the Eiffel Tower. It has been hypothesized that their mechanical robustness and damage tolerance stem from sophisticated ordering within the constituents, but the specific role of hierarchy remains to be fully described and understood. We apply the principles of hierarchical design to create structural metamaterials from three material systems: (i) polymer, (ii) hollow ceramic, and (iii) ceramic–polymer composites that are patterned into self-similar unit cells in a fractal-like geometry. In situ nanomechanical experiments revealed (i) a nearly theoretical scaling of structural strength and stiffness with relative density, which outperforms existing nonhierarchical nanolattices; (ii) recoverability, with hollow alumina samples recovering up to 98% of their original height after compression to ≥50% strain; (iii) suppression of brittle failure and structural instabilities in hollow ceramic hierarchical nanolattices; and (iv) a range of deformation mechanisms that can be tuned by changing the slenderness ratios of the beams. Additional levels of hierarchy beyond a second order did not increase the strength or stiffness, which suggests the existence of an optimal degree of hierarchy to amplify resilience. We developed a computational model that captures local stress distributions within the nanolattices under compression and explains some of the underlying deformation mechanisms as well as validates the measured effective stiffness to be interpreted as a metamaterial property. PMID:26330605

Resilient 3D hierarchical architected metamaterials.

PubMed

Meza, Lucas R; Zelhofer, Alex J; Clarke, Nigel; Mateos, Arturo J; Kochmann, Dennis M; Greer, Julia R

2015-09-15

Hierarchically designed structures with architectural features that span across multiple length scales are found in numerous hard biomaterials, like bone, wood, and glass sponge skeletons, as well as manmade structures, like the Eiffel Tower. It has been hypothesized that their mechanical robustness and damage tolerance stem from sophisticated ordering within the constituents, but the specific role of hierarchy remains to be fully described and understood. We apply the principles of hierarchical design to create structural metamaterials from three material systems: (i) polymer, (ii) hollow ceramic, and (iii) ceramic-polymer composites that are patterned into self-similar unit cells in a fractal-like geometry. In situ nanomechanical experiments revealed (i) a nearly theoretical scaling of structural strength and stiffness with relative density, which outperforms existing nonhierarchical nanolattices; (ii) recoverability, with hollow alumina samples recovering up to 98% of their original height after compression to ≥ 50% strain; (iii) suppression of brittle failure and structural instabilities in hollow ceramic hierarchical nanolattices; and (iv) a range of deformation mechanisms that can be tuned by changing the slenderness ratios of the beams. Additional levels of hierarchy beyond a second order did not increase the strength or stiffness, which suggests the existence of an optimal degree of hierarchy to amplify resilience. We developed a computational model that captures local stress distributions within the nanolattices under compression and explains some of the underlying deformation mechanisms as well as validates the measured effective stiffness to be interpreted as a metamaterial property.

Texas Intense Positron Source (TIPS)

NASA Astrophysics Data System (ADS)

O'Kelly, D.

2003-03-01

The Texas Intense Positron Source (TIPS) is a state of the art variable energy positron beam under construction at the Nuclear Engineering Teaching Laboratory (NETL). Projected intensities on the order of the order of 10^7 e+/second using ^64Cu as the positron source are expected. Owing to is short half-life (t1/2 12.8 hrs), plans are to produce the ^64Cu isotope on-site using beam port 1 of NETL TRIGA Mark II reactor. Following tungsten moderation, the positrons will be electrostatically focused and accelerated from few 10's of eV up to 30 keV. This intensity and energy range should allow routine performance of several analytical techniques of interest to surface scientists (PALS, PADB and perhaps PAES and LEPD.) The TIPS project is being developed in parallel phases. Phase I of the project entails construction of the vacuum system, source chamber, main beam line, electrostatic/magnetic focusing and transport system as well as moderator design. Initial construction, testing and characterization of moderator and beam transport elements are underway and will use a commercially available 10 mCi ^22Na radioisotope as a source of positrons. Phase II of the project is concerned primarily with the Cu source geometry and thermal properties as well as production and physical handling of the radioisotope. Additional instrument optimizing based upon experience gained during Phase I will be incorporated in the final design. Current progress of both phases will be presented along with motivations and future directions.

Ultrathin thermoresponsive self-folding 3D graphene

PubMed Central

Xu, Weinan; Qin, Zhao; Chen, Chun-Teh; Kwag, Hye Rin; Ma, Qinli; Sarkar, Anjishnu; Buehler, Markus J.; Gracias, David H.

2017-01-01

Graphene and other two-dimensional materials have unique physical and chemical properties of broad relevance. It has been suggested that the transformation of these atomically planar materials to three-dimensional (3D) geometries by bending, wrinkling, or folding could significantly alter their properties and lead to novel structures and devices with compact form factors, but strategies to enable this shape change remain limited. We report a benign thermally responsive method to fold and unfold monolayer graphene into predesigned, ordered 3D structures. The methodology involves the surface functionalization of monolayer graphene using ultrathin noncovalently bonded mussel-inspired polydopamine and thermoresponsive poly(N-isopropylacrylamide) brushes. The functionalized graphene is micropatterned and self-folds into ordered 3D structures with reversible deformation under a full control by temperature. The structures are characterized using spectroscopy and microscopy, and self-folding is rationalized using a multiscale molecular dynamics model. Our work demonstrates the potential to design and fabricate ordered 3D graphene structures with predictable shape and dynamics. We highlight applicability by encapsulating live cells and creating nonlinear resistor and creased transistor devices. PMID:28989963

Prediction of the moments in advection-diffusion lattice Boltzmann method. II. Attenuation of the boundary layers via double-Λ bounce-back flux scheme.

PubMed

Ginzburg, Irina

2017-01-01

Impact of the unphysical tangential advective-diffusion constraint of the bounce-back (BB) reflection on the impermeable solid surface is examined for the first four moments of concentration. Despite the number of recent improvements for the Neumann condition in the lattice Boltzmann method-advection-diffusion equation, the BB rule remains the only known local mass-conserving no-flux condition suitable for staircase porous geometry. We examine the closure relation of the BB rule in straight channel and cylindrical capillary analytically, and show that it excites the Knudsen-type boundary layers in the nonequilibrium solution for full-weight equilibrium stencil. Although the d2Q5 and d3Q7 coordinate schemes are sufficient for the modeling of isotropic diffusion, the full-weight stencils are appealing for their advanced stability, isotropy, anisotropy and anti-numerical-diffusion ability. The boundary layers are not covered by the Chapman-Enskog expansion around the expected equilibrium, but they accommodate the Chapman-Enskog expansion in the bulk with the closure relation of the bounce-back rule. We show that the induced boundary layers introduce first-order errors in two primary transport properties, namely, mean velocity (first moment) and molecular diffusion coefficient (second moment). As a side effect, the Taylor-dispersion coefficient (second moment), skewness (third moment), and kurtosis (fourth moment) deviate from their physical values and predictions of the fourth-order Chapman-Enskog analysis, even though the kurtosis error in pure diffusion does not depend on grid resolution. In two- and three-dimensional grid-aligned channels and open-tubular conduits, the errors of velocity and diffusion are proportional to the diagonal weight values of the corresponding equilibrium terms. The d2Q5 and d3Q7 schemes do not suffer from this deficiency in grid-aligned geometries but they cannot avoid it if the boundaries are not parallel to the coordinate lines. In order to vanish or attenuate the disparity of the modeled transport coefficients with the equilibrium weights without any modification of the BB rule, we propose to use the two-relaxation-times collision operator with free-tunable product of two eigenfunctions Λ. Two different values Λ_{v} and Λ_{b} are assigned for bulk and boundary nodes, respectively. The rationale behind this is that Λ_{v} is adjustable for stability, accuracy, or other purposes, while the corresponding Λ_{b}(Λ_{v}) controls the primary accommodation effects. Two distinguished but similar functional relations Λ_{b}(Λ_{v}) are constructed analytically: they preserve advection velocity in parabolic profile, exactly in the two-dimensional channel and very accurately in a three-dimensional cylindrical capillary. For any velocity-weight stencil, the (local) double-Λ BB scheme produces quasi-identical solutions with the (nonlocal) specular-forward reflection for first four moments in a channel. In a capillary, this strategy allows for the accurate modeling of the Taylor-dispersion and non-Gaussian effects. As illustrative example, it is shown that in the flow around a circular obstacle, the double-Λ scheme may also vanish the dependency of mean velocity on the velocity weight; the required value for Λ_{b}(Λ_{v}) can be identified in a few bisection iterations in given geometry. A positive solution for Λ_{b}(Λ_{v}) may not exist in pure diffusion, but a sufficiently small value of Λ_{b} significantly reduces the disparity in diffusion coefficient with the mass weight in ducts and in the presence of rectangular obstacles. Although Λ_{b} also controls the effective position of straight or curved boundaries, the double-Λ scheme deals with the lower-order effects. Its idea and construction may help understanding and amelioration of the anomalous, zero- and first-order behavior of the macroscopic solution in the presence of the bulk and boundary or interface discontinuities, commonly found in multiphase flow and heterogeneous transport.

Prediction of the moments in advection-diffusion lattice Boltzmann method. II. Attenuation of the boundary layers via double-Λ bounce-back flux scheme

NASA Astrophysics Data System (ADS)

Ginzburg, Irina

2017-01-01

Impact of the unphysical tangential advective-diffusion constraint of the bounce-back (BB) reflection on the impermeable solid surface is examined for the first four moments of concentration. Despite the number of recent improvements for the Neumann condition in the lattice Boltzmann method-advection-diffusion equation, the BB rule remains the only known local mass-conserving no-flux condition suitable for staircase porous geometry. We examine the closure relation of the BB rule in straight channel and cylindrical capillary analytically, and show that it excites the Knudsen-type boundary layers in the nonequilibrium solution for full-weight equilibrium stencil. Although the d2Q5 and d3Q7 coordinate schemes are sufficient for the modeling of isotropic diffusion, the full-weight stencils are appealing for their advanced stability, isotropy, anisotropy and anti-numerical-diffusion ability. The boundary layers are not covered by the Chapman-Enskog expansion around the expected equilibrium, but they accommodate the Chapman-Enskog expansion in the bulk with the closure relation of the bounce-back rule. We show that the induced boundary layers introduce first-order errors in two primary transport properties, namely, mean velocity (first moment) and molecular diffusion coefficient (second moment). As a side effect, the Taylor-dispersion coefficient (second moment), skewness (third moment), and kurtosis (fourth moment) deviate from their physical values and predictions of the fourth-order Chapman-Enskog analysis, even though the kurtosis error in pure diffusion does not depend on grid resolution. In two- and three-dimensional grid-aligned channels and open-tubular conduits, the errors of velocity and diffusion are proportional to the diagonal weight values of the corresponding equilibrium terms. The d2Q5 and d3Q7 schemes do not suffer from this deficiency in grid-aligned geometries but they cannot avoid it if the boundaries are not parallel to the coordinate lines. In order to vanish or attenuate the disparity of the modeled transport coefficients with the equilibrium weights without any modification of the BB rule, we propose to use the two-relaxation-times collision operator with free-tunable product of two eigenfunctions Λ . Two different values Λv and Λb are assigned for bulk and boundary nodes, respectively. The rationale behind this is that Λv is adjustable for stability, accuracy, or other purposes, while the corresponding Λb(Λv) controls the primary accommodation effects. Two distinguished but similar functional relations Λb(Λv) are constructed analytically: they preserve advection velocity in parabolic profile, exactly in the two-dimensional channel and very accurately in a three-dimensional cylindrical capillary. For any velocity-weight stencil, the (local) double-Λ BB scheme produces quasi-identical solutions with the (nonlocal) specular-forward reflection for first four moments in a channel. In a capillary, this strategy allows for the accurate modeling of the Taylor-dispersion and non-Gaussian effects. As illustrative example, it is shown that in the flow around a circular obstacle, the double-Λ scheme may also vanish the dependency of mean velocity on the velocity weight; the required value for Λb(Λv) can be identified in a few bisection iterations in given geometry. A positive solution for Λb(Λv) may not exist in pure diffusion, but a sufficiently small value of Λb significantly reduces the disparity in diffusion coefficient with the mass weight in ducts and in the presence of rectangular obstacles. Although Λb also controls the effective position of straight or curved boundaries, the double-Λ scheme deals with the lower-order effects. Its idea and construction may help understanding and amelioration of the anomalous, zero- and first-order behavior of the macroscopic solution in the presence of the bulk and boundary or interface discontinuities, commonly found in multiphase flow and heterogeneous transport.

Structural, thermal and optical characterization of a Schiff base as a new organic material for nonlinear optical crystals and films with reversible noncentrosymmetry.

PubMed

Rodríguez, Mario; Ramos-Ortíz, Gabriel; Maldonado, José Luis; Herrera-Ambriz, Víctor M; Domínguez, Oscar; Santillan, Rosa; Farfán, Norberto; Nakatani, Keitaro

2011-09-01

Macroscopic single crystals of (E)-5-(diethylamino)-2-((3,5-dinitrophenylimino)methyl)phenol (DNP) were obtained from slow cooling of chloroform or dichlorometane saturated solutions at controlled temperature. X-ray diffraction analysis showed that this compound crystallizes in a noncentrosymmetric space group (P2(1)2(1)2(1)). Thermal analysis was performed and indicated that the crystals are stable until 260 °C. Second-order nonlinear optical properties of DNP were experimentally investigated in solution through EFISH technique and in solid state through the Kurtz-Perry powder technique. Crystals of compound DNP exhibited a second-harmonic signals 39 times larger than of the technologically useful potassium dihydrogenphosphate (KDP) under excitation at infrared wavelengths. In addition, the second-order nonlinear optical properties of DNP were also studied at visible wavelengths through the photorefractive effect and applied to demonstrate dynamic holographic reconstruction. Copyright © 2011 Elsevier B.V. All rights reserved.

Structural Integrity of an Electron Beam Melted Titanium Alloy

PubMed Central

Lancaster, Robert; Davies, Gareth; Illsley, Henry; Jeffs, Spencer; Baxter, Gavin

2016-01-01

Advanced manufacturing encompasses the wide range of processes that consist of “3D printing” of metallic materials. One such method is Electron Beam Melting (EBM), a modern build technology that offers significant potential for lean manufacture and a capability to produce fully dense near-net shaped components. However, the manufacture of intricate geometries will result in variable thermal cycles and thus a transient microstructure throughout, leading to a highly textured structure. As such, successful implementation of these technologies requires a comprehensive assessment of the relationships of the key process variables, geometries, resultant microstructures and mechanical properties. The nature of this process suggests that it is often difficult to produce representative test specimens necessary to achieve a full mechanical property characterisation. Therefore, the use of small scale test techniques may be exploited, specifically the small punch (SP) test. The SP test offers a capability for sampling miniaturised test specimens from various discrete locations in a thin-walled component, allowing a full characterisation across a complex geometry. This paper provides support in working towards development and validation strategies in order for advanced manufactured components to be safely implemented into future gas turbine applications. This has been achieved by applying the SP test to a series of Ti-6Al-4V variants that have been manufactured through a variety of processing routes including EBM and investigating the structural integrity of each material and how this controls the mechanical response. PMID:28773590

Coupled Transmission Line Based Slow Wave Structures for Traveling Wave Tubes Applications

NASA Astrophysics Data System (ADS)

Zuboraj, Md. Rashedul Alam

High power microwave devices especially Traveling Wave Tubes (TWTs) and Backward Wave Oscillators (BWOs) are largely dependent on Slow Wave Structures for efficient beam to RF coupling. In this work, a novel approach of analyzing SWSs is proposed and investigated. Specifically, a rigorous study of helical geometries is carried out and a novel SWS "Half-Ring-Helix" is designed. This Half-Ring-Helix circuit achieves 27% miniaturization and delivers 10dB more gain than conventional helices. A generalization of the helix structures is also proposed in the form of Coupled Transmission Line (CTL). It is demonstrated that control of coupling among the CTLs leads to new propagation properties. With this in mind, a novel geometry referred to as "Curved Ring-Bar" is introduced. This geometry is shown to deliver 1MW power across a 33% bandwidth. Notably, this is the first demonstration of MW power TWT across large bandwidth. The CTL is further expanded to enable engineered propagation characteristics. This is done by introducing CTLs having non-identical transmission lines and CTLs with as many as four transmission lines in the same slow wave structure circuit. These non-identical CTLs are demonstrated to generate fourth order dispersion curves. Building on the property of CTLs, a `butterfly' slow wave structure is developed and demonstrated to provide degenerate band edge (DBE) mode. This mode are known to provide large feld enhancement that can be exploited to design high power backward wave oscillators.

Creating Quadrilaterals from Quadrilaterals

ERIC Educational Resources Information Center

Nirode, Wayne

2016-01-01

A part of high school geometry is devoted to the study of parallelograms in the context of proving some of their properties using congruent triangles (CCSSI 2010). The typical high school geometry book's chapter on quadrilaterals focuses on parallelograms (e.g., their properties, proving that a given quadrilateral is a parallelogram, and special…

Discriminating cascading processes in nonlinear optics: A QED analysis based on their molecular and geometric origin

NASA Astrophysics Data System (ADS)

Bennett, Kochise; Chernyak, Vladimir Y.; Mukamel, Shaul

2017-03-01

The nonlinear optical response of a system of molecules often contains contributions whereby the products of lower-order processes in two separate molecules give signals that appear on top of a genuine direct higher-order process with a single molecule. These many-body contributions are known as cascading and complicate the interpretation of multidimensional stimulated Raman and other nonlinear signals. In a quantum electrodynamic treatment, these cascading processes arise from second-order expansion in the molecular coupling to vacuum modes of the radiation field, i.e., single-photon exchange between molecules, which also gives rise to other collective effects. We predict the relative phase of the direct and cascading nonlinear signals and its dependence on the microscopic dynamics as well as the sample geometry. This phase may be used to identify experimental conditions for distinguishing the direct and cascading signals by their phase. Higher-order cascading processes involving the exchange of several photons between more than two molecules are discussed.

Low energy isomers of (H{sub 2}O){sub 25} from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations

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

Sahu, Nityananda; Gadre, Shridhar R., E-mail: gadre@iitk.ac.in, E-mail: sotiris.xantheas@pnnl.gov; Rakshit, Avijit

2014-10-28

We report new global minimum candidate structures for the (H{sub 2}O){sub 25} cluster that are lower in energy than the ones reported previously and correspond to hydrogen bonded networks with 42 hydrogen bonds and an interior, fully coordinated water molecule. These were obtained as a result of a hierarchical approach based on initial Monte Carlo Temperature Basin Paving sampling of the cluster's Potential Energy Surface with the Effective Fragment Potential, subsequent geometry optimization using the Molecular Tailoring Approach with the fragments treated at the second order Møller-Plesset (MP2) perturbation (MTA-MP2) and final refinement of the entire cluster at the MP2more » level of theory. The MTA-MP2 optimized cluster geometries, constructed from the fragments, were found to be within <0.5 kcal/mol from the minimum geometries obtained from the MP2 optimization of the entire (H{sub 2}O){sub 25} cluster. In addition, the grafting of the MTA-MP2 energies yields electronic energies that are within <0.3 kcal/mol from the MP2 energies of the entire cluster while preserving their energy rank order. Finally, the MTA-MP2 approach was found to reproduce the MP2 harmonic vibrational frequencies, constructed from the fragments, quite accurately when compared to the MP2 ones of the entire cluster in both the HOH bending and the OH stretching regions of the spectra.« less

Finite element stress, vibration, and buckling analysis of laminated beams with the use of refined elements

NASA Astrophysics Data System (ADS)

Borovkov, Alexei I.; Avdeev, Ilya V.; Artemyev, A.

1999-05-01

In present work, the stress, vibration and buckling finite element analysis of laminated beams is performed. Review of the equivalent single-layer (ESL) laminate theories is done. Finite element algorithms and procedures integrated into the original FEA program system and based on the classical laminated plate theory (CLPT), first-order shear deformation theory (FSDT), third-order theory of Reddy (TSDT-R) and third- order theory of Kant (TSDT-K) with the use of the Lanczos method for solving of the eigenproblem are developed. Several numerical tests and examples of bending, free vibration and buckling of multilayered and sandwich beams with various material, geometry properties and boundary conditions are solved. New effective higher-order hierarchical element for the accurate calculation of transverse shear stress is proposed. The comparative analysis of results obtained by the considered models and solutions of 2D problems of the heterogeneous anisotropic elasticity is fulfilled.

PROTEUS two-dimensional Navier-Stokes computer code, version 1.0. Volume 3: Programmer's reference

NASA Technical Reports Server (NTRS)

Towne, Charles E.; Schwab, John R.; Benson, Thomas J.; Suresh, Ambady

1990-01-01

A new computer code was developed to solve the 2-D or axisymmetric, Reynolds-averaged, unsteady compressible Navier-Stokes equations in strong conservation law form. The thin-layer or Euler equations may also be solved. Turbulence is modeled using an algebraic eddy viscosity model. The objective was to develop a code for aerospace applications that is easy to use and easy to modify. Code readability, modularity, and documentation were emphasized. The equations are written in nonorthogonal body-fitted coordinates, and solved by marching in time using a fully-coupled alternating-direction-implicit procedure with generalized first- or second-order time differencing. All terms are linearized using second-order Taylor series. The boundary conditions are treated implicitly, and may be steady, unsteady, or spatially periodic. Simple Cartesian or polar grids may be generated internally by the program. More complex geometries require an externally generated computational coordinate system. The documentation is divided into three volumes. Volume 3 is the Programmer's Reference, and describes the program structure, the FORTRAN variables stored in common blocks, and the details of each subprogram.

Water dynamics on ice and hydrate lattices studied by second-order central-line stimulated-echo oxygen-17 nuclear magnetic resonance

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

Adjei-Acheamfour, Mischa; Tilly, Julius F.; Beerwerth, Joachim

Oxygen-17 stimulated-echo spectroscopy is a novel nuclear magnetic resonance (NMR) technique that allows one to investigate the time scale and geometry of ultraslow molecular motions in materials containing oxygen. The method is based on detecting orientationally encoded frequency changes within oxygen’s central-transition NMR line that are caused by second-order quadrupolar interactions. In addition to the latter, the present theoretical analysis of various two-pulse echo and stimulated-echo pulse sequences takes also heteronuclear dipolar interactions into account. As an experimental example, the ultraslow water motion in polycrystals of tetrahydrofuran clathrate hydrate is studied via two-time oxygen-17 stimulated-echo correlation functions. The resulting correlationmore » times and those of hexagonal ice are similar to those from previous deuteron NMR measurements. Calculations of the echo functions’ final-state correlations for various motional models are compared with the experimental data of the clathrate hydrate. It is found that a six-site model including the oxygen-proton dipolar interaction describes the present results.« less

Linear tearing mode stability equations for a low collisionality toroidal plasma

NASA Astrophysics Data System (ADS)

Connor, J. W.; Hastie, R. J.; Helander, P.

2009-01-01

Tearing mode stability is normally analysed using MHD or two-fluid Braginskii plasma models. However for present, or future, large hot tokamaks like JET or ITER the collisionality is such as to place them in the banana regime. Here we develop a linear stability theory for the resonant layer physics appropriate to such a regime. The outcome is a set of 'fluid' equations whose coefficients encapsulate all neoclassical physics: the neoclassical Ohm's law, enhanced ion inertia, cross-field transport of particles, heat and momentum all play a role. While earlier treatments have also addressed this type of neoclassical physics we differ in incorporating the more physically relevant 'semi-collisional fluid' regime previously considered in cylindrical geometry; semi-collisional effects tend to screen the resonant surface from the perturbed magnetic field, preventing reconnection. Furthermore we also include thermal physics, which may modify the results. While this electron description is of wide relevance and validity, the fluid treatment of the ions requires the ion banana orbit width to be less than the semi-collisional electron layer. This limits the application of the present theory to low magnetic shear—however, this is highly relevant to the sawtooth instability—or to colder ions. The outcome of the calculation is a set of one-dimensional radial differential equations of rather high order. However, various simplifications that reduce the computational task of solving these are discussed. In the collisional regime, when the set reduces to a single second-order differential equation, the theory extends previous work by Hahm et al (1988 Phys. Fluids 31 3709) to include diamagnetic-type effects arising from plasma gradients, both in Ohm's law and the ion inertia term of the vorticity equation. The more relevant semi-collisional regime pertaining to JET or ITER, is described by a pair of second-order differential equations, extending the cylindrical equations of Drake et al (1983 Phys. Fluids 26 2509) to toroidal geometry.

Quantifying dynamic mechanical properties of human placenta tissue using optimization techniques with specimen-specific finite-element models.

PubMed

Hu, Jingwen; Klinich, Kathleen D; Miller, Carl S; Nazmi, Giseli; Pearlman, Mark D; Schneider, Lawrence W; Rupp, Jonathan D

2009-11-13

Motor-vehicle crashes are the leading cause of fetal deaths resulting from maternal trauma in the United States, and placental abruption is the most common cause of these deaths. To minimize this injury, new assessment tools, such as crash-test dummies and computational models of pregnant women, are needed to evaluate vehicle restraint systems with respect to reducing the risk of placental abruption. Developing these models requires accurate material properties for tissues in the pregnant abdomen under dynamic loading conditions that can occur in crashes. A method has been developed for determining dynamic material properties of human soft tissues that combines results from uniaxial tensile tests, specimen-specific finite-element models based on laser scans that accurately capture non-uniform tissue-specimen geometry, and optimization techniques. The current study applies this method to characterizing material properties of placental tissue. For 21 placenta specimens tested at a strain rate of 12/s, the mean failure strain is 0.472+/-0.097 and the mean failure stress is 34.80+/-12.62 kPa. A first-order Ogden material model with ground-state shear modulus (mu) of 23.97+/-5.52 kPa and exponent (alpha(1)) of 3.66+/-1.90 best fits the test results. The new method provides a nearly 40% error reduction (p<0.001) compared to traditional curve-fitting methods by considering detailed specimen geometry, loading conditions, and dynamic effects from high-speed loading. The proposed method can be applied to determine mechanical properties of other soft biological tissues.

A critical evaluation of perturbation theories by Monte Carlo simulation of the first four perturbation terms in a Helmholtz energy expansion for the Lennard-Jones fluid

NASA Astrophysics Data System (ADS)

van Westen, Thijs; Gross, Joachim

2017-07-01

The Helmholtz energy of a fluid interacting by a Lennard-Jones pair potential is expanded in a perturbation series. Both the methods of Barker-Henderson (BH) and of Weeks-Chandler-Andersen (WCA) are evaluated for the division of the intermolecular potential into reference and perturbation parts. The first four perturbation terms are evaluated for various densities and temperatures (in the ranges ρ*=0 -1.5 and T*=0.5 -12 ) using Monte Carlo simulations in the canonical ensemble. The simulation results are used to test several approximate theoretical methods for describing perturbation terms or for developing an approximate infinite order perturbation series. Additionally, the simulations serve as a basis for developing fully analytical third order BH and WCA perturbation theories. The development of analytical theories allows (1) a careful comparison between the BH and WCA formalisms, and (2) a systematic examination of the effect of higher-order perturbation terms on calculated thermodynamic properties of fluids. Properties included in the comparison are supercritical thermodynamic properties (pressure, internal energy, and chemical potential), vapor-liquid phase equilibria, second virial coefficients, and heat capacities. For all properties studied, we find a systematically improved description upon using a higher-order perturbation theory. A result of particular relevance is that a third order perturbation theory is capable of providing a quantitative description of second virial coefficients to temperatures as low as the triple-point of the Lennard-Jones fluid. We find no reason to prefer the WCA formalism over the BH formalism.

Single electron impact ionization of the methane molecule

NASA Astrophysics Data System (ADS)

Bouamoud, Mammar; Sahlaoui, Mohammed; Benmansour, Nour El Houda; Atomic and Molecular Collisions Team

2014-10-01

Triply differential cross sections (TDCS) results of electron-impact ionization of the inner 2a1 molecular orbital of CH4 are presented in the framework of the Second Born Approximation and compared with the experimental data performed in coplanar asymmetric geometry. The cross sections are averaged on the random orientations of the molecular target for accurate comparison with experiments and are compared also with the theoretical calculations of the Three Coulomb wave (3CW) model. Our results are in good agreement with experiments and 3CW results in the binary peak. In contrast the Second Born Approximation yields a significant higher values compared to the 3CW results for the recoil peak and seems to describe suitably the recoil region where higher order effects can occur with the participation of the recoiling ion in the collision process.

Effets non-lineaires de second ordre dans les verres de silice

NASA Astrophysics Data System (ADS)

Godbout, Nicolas

Materials possessing inversion symmetry can not have a non-zero second-order susceptibility tensor. Since silica glasses are amorphous and isotropic, they possess this symmetry and therefore do not exhibit second-order nonlinear optical effects. However, the symmetry can be broken by several processes. The central question of this thesis is the determination of the mechanisms responsible for the second-order susceptibility in silica glasses after thermal poling. The presence of this nonlinearity arises through one of these mechanisms: the orientation of dipolar moieties possessing a second-order hyperpolarisability, or the build-up of a permanent electric field by charge motion which creates an apparent χ(2) through the already present χ (3). The dipole orientation model has a bigger potential of generating high optical nonlinearities than the built-in field model. This conclusion is based on a study of the crystalline structures of silica. The measurement of Maker fringes is the most informative technique for characterization of the optical properties of bulk poled samples. Measurements on Infrasil™ and Suprasil™ samples show an optically active layer of approximately 9 and 23 microns, with χ(2) susceptibilities of approximately 0.07 pm/V and 0.02 pm/V respectively. The analysis of Maker fringes in a similar sample suggests that the sign of the surface and bulk χ (2)-s is different, supporting the built-in field model as the origin of χ(2). Based on the results analyzed in this thesis, the second- order susceptibility of silica glasses after thermal poling results from the creation of a permanent built-in electric field caused by the movement of cations coupled to the pre-existing third-order nonlinearity. This claim is based on: the observed pump polarization dependence of Maker fringes, predictions of a steady-state ion migration model about the resulting optical properties and their confirmation by optical measurements; the presence of a bulk nonlinearity and its apparent opposite sign to the one of the surface; polarization and depolarization currents showing only signs of ion migration. (Abstract shortened by UMI.)

Background-independent condensed matter models for quantum gravity

NASA Astrophysics Data System (ADS)

Hamma, Alioscia; Markopoulou, Fotini

2011-09-01

A number of recent proposals on a quantum theory of gravity are based on the idea that spacetime geometry and gravity are derivative concepts and only apply at an approximate level. There are two fundamental challenges to any such approach. At the conceptual level, there is a clash between the 'timelessness' of general relativity and emergence. Secondly, the lack of a fundamental spacetime renders difficult the straightforward application of well-known methods of statistical physics to the problem. We recently initiated a study of such problems using spin systems based on the evolution of quantum networks with no a priori geometric notions as models for emergent geometry and gravity. In this paper, we review two such models. The first model is a model of emergent (flat) space and matter, and we show how to use methods from quantum information theory to derive features such as the speed of light from a non-geometric quantum system. The second model exhibits interacting matter and geometry, with the geometry defined by the behavior of matter. This model has primitive notions of gravitational attraction that we illustrate with a toy black hole, and exhibits entanglement between matter and geometry and thermalization of the quantum geometry.

Time-resolved second-harmonic generation from gold nanoparticle arrays

NASA Astrophysics Data System (ADS)

Ferrara, D. W.; Tetz, K. A.; McMahon, M. D.; Haglund, R. F., Jr.

2007-09-01

We have studied the effects of planar inversion symmetry and particle-coupling of gold nanoparticle (NP) arrays by angle dependent second-harmonic generation (SHG). Time- and angle- resolved measurements were made using a mode-locked Ti:sapphire 800 nm laser onto gold NP arrays with plasmon resonance tuned to match the laser wavelength in order to produce maximum SHG signal. Finite-difference time domain simulations are used to model the near-field distributions for the various geometries and compared to experiment. The arrays were fabricated by focused ion-beam lithography and metal vapor deposition followed by standard lift-off protocols, producing NPs approximately 20nm high with various in-plane dimensions and interparticle gaps. Above a threshold fluence of ~ 7.3 × 10 -5 mJ/cm2 we find that the SHG scales with the third power of intensity, rather than the second, and atomic-force microscopy shows that the NPs have undergone a reshaping process leading to more nearly spherical shapes.

Engineering Novel Detectors and Sensors for MRI

PubMed Central

Qian, Chunqi; Zabow, Gary; Koretsky, Alan

2013-01-01

Increasing detection sensitivity and image contrast have always been major topics of research in MRI. In this perspective, we summarize two engineering approaches to make detectors and sensors that have potential to extend the capability of MRI. The first approach is to integrate miniaturized detectors with a wireless powered parametric amplifier to enhance the detection sensitivity of remotely coupled detectors. The second approach is to microfabricate contrast agents with encoded multispectral frequency shifts, whose properties can be specified and fine-tuned by geometry. These two complementary approaches will benefit from the rapid development in nanotechnology and microfabrication which should enable new opportunities for MRI. PMID:23245489

Conjugate heat and mass transfer in the lattice Boltzmann equation method.

PubMed

Li, Like; Chen, Chen; Mei, Renwei; Klausner, James F

2014-04-01

An interface treatment for conjugate heat and mass transfer in the lattice Boltzmann equation method is proposed based on our previously proposed second-order accurate Dirichlet and Neumann boundary schemes. The continuity of temperature (concentration) and its flux at the interface for heat (mass) transfer is intrinsically satisfied without iterative computations, and the interfacial temperature (concentration) and their fluxes are conveniently obtained from the microscopic distribution functions without finite-difference calculations. The present treatment takes into account the local geometry of the interface so that it can be directly applied to curved interface problems such as conjugate heat and mass transfer in porous media. For straight interfaces or curved interfaces with no tangential gradient, the coupling between the interfacial fluxes along the discrete lattice velocity directions is eliminated and thus the proposed interface schemes can be greatly simplified. Several numerical tests are conducted to verify the applicability and accuracy of the proposed conjugate interface treatment, including (i) steady convection-diffusion in a channel containing two different fluids, (ii) unsteady convection-diffusion in the channel, (iii) steady heat conduction inside a circular domain with two different solid materials, and (iv) unsteady mass transfer from a spherical droplet in an extensional creeping flow. The accuracy and order of convergence of the simulated interior temperature (concentration) field, the interfacial temperature (concentration), and heat (mass) flux are examined in detail and compared with those obtained from the "half-lattice division" treatment in the literature. The present analysis and numerical results show that the half-lattice division scheme is second-order accurate only when the interface is fixed at the center of the lattice links, while the present treatment preserves second-order accuracy for arbitrary link fractions. For curved interfaces, the present treatment yields second-order accurate interior and interfacial temperatures (concentrations) and first-order accurate interfacial heat (mass) flux. An increase of order of convergence by one degree is obtained for each of these three quantities compared with the half-lattice division scheme. The surface-averaged Sherwood numbers computed in test (iv) agree well with published results.

Conjugate heat and mass transfer in the lattice Boltzmann equation method

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

Li, LK; Chen, C; Mei, RW

2014-04-22

An interface treatment for conjugate heat and mass transfer in the lattice Boltzmann equation method is proposed based on our previously proposed second-order accurate Dirichlet and Neumann boundary schemes. The continuity of temperature (concentration) and its flux at the interface for heat (mass) transfer is intrinsically satisfied without iterative computations, and the interfacial temperature (concentration) and their fluxes are conveniently obtained from the microscopic distribution functions without finite-difference calculations. The present treatment takes into account the local geometry of the interface so that it can be directly applied to curved interface problems such as conjugate heat and mass transfer inmore » porous media. For straight interfaces or curved interfaces with no tangential gradient, the coupling between the interfacial fluxes along the discrete lattice velocity directions is eliminated and thus the proposed interface schemes can be greatly simplified. Several numerical tests are conducted to verify the applicability and accuracy of the proposed conjugate interface treatment, including (i) steady convection-diffusion in a channel containing two different fluids, (ii) unsteady convection-diffusion in the channel, (iii) steady heat conduction inside a circular domain with two different solid materials, and (iv) unsteady mass transfer from a spherical droplet in an extensional creeping flow. The accuracy and order of convergence of the simulated interior temperature (concentration) field, the interfacial temperature (concentration), and heat (mass) flux are examined in detail and compared with those obtained from the "half-lattice division" treatment in the literature. The present analysis and numerical results show that the half-lattice division scheme is second-order accurate only when the interface is fixed at the center of the lattice links, while the present treatment preserves second-order accuracy for arbitrary link fractions. For curved interfaces, the present treatment yields second-order accurate interior and interfacial temperatures (concentrations) and first-order accurate interfacial heat (mass) flux. An increase of order of convergence by one degree is obtained for each of these three quantities compared with the half-lattice division scheme. The surface-averaged Sherwood numbers computed in test (iv) agree well with published results.« less

Orbitally invariant internally contracted multireference unitary coupled cluster theory and its perturbative approximation: theory and test calculations of second order approximation.

PubMed

Chen, Zhenhua; Hoffmann, Mark R

2012-07-07

A unitary wave operator, exp (G), G(+) = -G, is considered to transform a multiconfigurational reference wave function Φ to the potentially exact, within basis set limit, wave function Ψ = exp (G)Φ. To obtain a useful approximation, the Hausdorff expansion of the similarity transformed effective Hamiltonian, exp (-G)Hexp (G), is truncated at second order and the excitation manifold is limited; an additional separate perturbation approximation can also be made. In the perturbation approximation, which we refer to as multireference unitary second-order perturbation theory (MRUPT2), the Hamiltonian operator in the highest order commutator is approximated by a Mo̸ller-Plesset-type one-body zero-order Hamiltonian. If a complete active space self-consistent field wave function is used as reference, then the energy is invariant under orbital rotations within the inactive, active, and virtual orbital subspaces for both the second-order unitary coupled cluster method and its perturbative approximation. Furthermore, the redundancies of the excitation operators are addressed in a novel way, which is potentially more efficient compared to the usual full diagonalization of the metric of the excited configurations. Despite the loss of rigorous size-extensivity possibly due to the use of a variational approach rather than a projective one in the solution of the amplitudes, test calculations show that the size-extensivity errors are very small. Compared to other internally contracted multireference perturbation theories, MRUPT2 only needs reduced density matrices up to three-body even with a non-complete active space reference wave function when two-body excitations within the active orbital subspace are involved in the wave operator, exp (G). Both the coupled cluster and perturbation theory variants are amenable to large, incomplete model spaces. Applications to some widely studied model systems that can be problematic because of geometry dependent quasidegeneracy, H4, P4, and BeH(2), are performed in order to test the new methods on problems where full configuration interaction results are available.

An Analysis of How and Why High School Geometry Teachers Implement Dynamic Geometry Software Tasks for Student Engagement

ERIC Educational Resources Information Center

Nirode, Wayne

2012-01-01

This study examined teachers' use of student tasks involving dynamic geometry software, in which a figure is constructed then altered while maintaining its constructed properties. Although researchers, professional organizations, and policy makers generally have been proponents of dynamic geometry for instruction, there is little research about…

Graph-drawing algorithms geometries versus molecular mechanics in fullereness

NASA Astrophysics Data System (ADS)

Kaufman, M.; Pisanski, T.; Lukman, D.; Borštnik, B.; Graovac, A.

1996-09-01

The algorithms of Kamada-Kawai (KK) and Fruchterman-Reingold (FR) have been recently generalized (Pisanski et al., Croat. Chem. Acta 68 (1995) 283) in order to draw molecular graphs in three-dimensional space. The quality of KK and FR geometries is studied here by comparing them with the molecular mechanics (MM) and the adjacency matrix eigenvectors (AME) algorithm geometries. In order to compare different layouts of the same molecule, an appropriate method has been developed. Its application to a series of experimentally detected fullerenes indicates that the KK, FR and AME algorithms are able to reproduce plausible molecular geometries.

MO-FG-CAMPUS-IeP2-04: Multiple Penalties with Different Orders for Structure Adaptive CBCT Reconstruction

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

Shi, Q; Cheng, P; Tan, S

2016-06-15

Purpose: To combine total variation (TV) and Hessian penalty in a structure adaptive way for cone-beam CT (CBCT) reconstruction. Methods: TV is a widely used first order penalty with good ability in suppressing noise and preserving edges but leads to the staircase effect in regions with smooth intensity transition. The second order Hessian penalty can effectively suppress the staircase effect with extra cost of blurring object edges. To take the best of both penalties we proposed a novel method to combine both for CBCT reconstruction in a structure adaptive way. The proposed method adaptively determined the weight of each penaltymore » according to the geometry of local regions. An specially-designed exponent term with image gradient involved was used to characterize the local geometry such that the weights for Hessian and TV were 1 and 0 respectively at uniform local regions and 0 and 1 at edge regions. For other local regions the weights varied from 0 to 1. The objective functional was minimized using the majorzationminimization approach. We evaluated the proposed method on a modified 3D shepp-logan and a CatPhan 600 phantom. The full-width-at-halfmaximum (FWHM) and contrast-to-noise (CNR) were calculated. Results: For 3D shepp-logan the reconstructed images using TV had an obvious staircase effect while those using the proposed method and Hessian preserved the smooth transition regions well. FWHMs of the proposed method TV and Hessian penalty were 1.75 1.61 and 3.16 respectively, indicating that both TV and the proposed method is able to preserve edges. For CatPhan 600 CNR values of the proposed method were similar to those of TV and Hessian. Conclusion: The proposed method retains favorable properties of TV like preserving edges and also has the ability in better preserving gradual transition structure as Hessian does. All methods performs similarly in suppressing noise. This work was supported in part by National Natural Science Foundation of China (NNSFC) under Grant Nos.60971112 and 61375018 grants from the Cancer Prevention and Research Institute of Texas (RP130109 and RP110562-P2) National Institute of Biomedical Imaging and Bioengineering (R01 EB020366) and a grant from the American Cancer Society (RSG-13-326-01-CCE).« less

A new method for acoustic containerless processing of materials

NASA Technical Reports Server (NTRS)

Barmatz, M.

1984-01-01

The development of an acoustic positioner, which uses only one acoustic mode in chambers of rectangular, cylindrical, and spherical geometries, for high-temperature containerless processing of materials in space is described. The objective of the single-mode positioner is to develop sufficient acoustic forces to stably localize and manipulate molten materials. In order to attain this goal the transducer power, energy transfer medium, and chamber geometry and dimensions need to be optimized. The use of a variable frequency compression driver or solid-state piezoelectric transducer to optimize these properties is investigated; it is determined that a solid-state transducer would be most applicable for optimizing the positioner. The positioning capabilities of this single-mode positioner are discussed. The dependence of the acoustic forces on temperature and ambient pressure is studied. The development of a levitator to process a molten sample at 1500 C in the space environment using the cylindrical (011) mode is illustrated.

Experimental studies and performance analyses on polyurethane and nitrile rubber rod seals

NASA Astrophysics Data System (ADS)

Mirza, M.; Temiz, V.; Kamburoǧlu, E.

2012-09-01

The aim of this study is to determine the friction and leakage properties of rod seals made of polyethylene and nitrile rubber with different design geometries, under various pressure and lubricating oil viscosity conditions, in order to make assumptions about their general sealing characteristics and their pros and cons under certain working conditions that involve a range of fluid pressures. The test specimens consist of commercial rod seals of various designs and materials and were mounted on a hard chrome coated shaft subject to reciprocating motion. The test rig is capable of measuring friction force by means of strain measurements on a load cell transmitting the linear motion of a screw shaft to the test shaft. The test results of the reciprocating rod seal samples were evaluated according to leakage amount and friction resistance as a function of materials, design geometries and fluid pressures as well as the lubricating oil viscosity.

Performance of Nanotube-Based Ceramic Composites: Modeling and Experiment

NASA Technical Reports Server (NTRS)

Curtin, W. A.; Sheldon, B. W.; Xu, J.

2004-01-01

The excellent mechanical properties of carbon-nanotubes are driving research into the creation of new strong, tough nanocomposite systems. In this program, our initial work presented the first evidence of toughening mechanisms operating in carbon-nanotube- reinforced ceramic composites using a highly-ordered array of parallel multiwall carbon-nanotubes (CNTs) in an alumina matrix. Nanoindentation introduced controlled cracks and the damage was examined by SEM. These nanocomposites exhibit the three hallmarks of toughening in micron-scale fiber composites: crack deflection at the CNT/matrix interface; crack bridging by CNTs; and CNT pullout on the fracture surfaces. Furthermore, for certain geometries a new mechanism of nanotube collapse in shear bands was found, suggesting that these materials can have multiaxial damage tolerance. The quantitative indentation data and computational models were used to determine the multiwall CNT axial Young's modulus as 200-570 GPa, depending on the nanotube geometry and quality.

Relation between quantum fluctuations and the performance enhancement of quantum annealing in a nonstoquastic Hamiltonian

NASA Astrophysics Data System (ADS)

Susa, Yuki; Jadebeck, Johann F.; Nishimori, Hidetoshi

2017-04-01

We study the relation between quantum fluctuations and the significant enhancement of the performance of quantum annealing in a mean-field Hamiltonian. First-order quantum phase transitions were shown to be reduced to second order by antiferromagnetic transverse interactions in a mean-field-type many-body-interacting Ising spin system in a transverse field, which means an exponential speedup of quantum annealing by adiabatic quantum computation. We investigate if and how quantum effects manifest themselves around these first- and second-order phase transitions to understand if the antiferromagnetic transverse interactions appended to the conventional transverse-field Ising model induce notable quantum effects. By measuring the proximity of the semiclassical spin-coherent state to the true ground state as well as the magnitude of the concurrence representing entanglement, we conclude that significant quantum fluctuations exist around second-order transitions, whereas quantum effects are much less prominent at first-order transitions. Although the location of the transition point can be predicted by the classical picture, system properties near the transition need quantum-mechanical descriptions for a second-order transition but not necessarily for first order. It is also found that quantum fluctuations are large within the ferromagnetic phase after a second-order transition from the paramagnetic phase. These results suggest that the antiferromagnetic transverse interactions induce marked quantum effects, and this fact would be related to closely to the significant enhancement of the performance of quantum annealing.

A second-order accurate finite volume scheme with the discrete maximum principle for solving Richards’ equation on unstructured meshes

DOE PAGES

Svyatsky, Daniil; Lipnikov, Konstantin

2017-03-18

Richards’s equation describes steady-state or transient flow in a variably saturated medium. For a medium having multiple layers of soils that are not aligned with coordinate axes, a mesh fitted to these layers is no longer orthogonal and the classical two-point flux approximation finite volume scheme is no longer accurate. Here, we propose new second-order accurate nonlinear finite volume (NFV) schemes for the head and pressure formulations of Richards’ equation. We prove that the discrete maximum principles hold for both formulations at steady-state which mimics similar properties of the continuum solution. The second-order accuracy is achieved using high-order upwind algorithmsmore » for the relative permeability. Numerical simulations of water infiltration into a dry soil show significant advantage of the second-order NFV schemes over the first-order NFV schemes even on coarse meshes. Since explicit calculation of the Jacobian matrix becomes prohibitively expensive for high-order schemes due to build-in reconstruction and slope limiting algorithms, we study numerically the preconditioning strategy introduced recently in Lipnikov et al. (2016) that uses a stable approximation of the continuum Jacobian. Lastly, numerical simulations show that the new preconditioner reduces computational cost up to 2–3 times in comparison with the conventional preconditioners.« less

A second-order accurate finite volume scheme with the discrete maximum principle for solving Richards’ equation on unstructured meshes

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

Svyatsky, Daniil; Lipnikov, Konstantin

Richards’s equation describes steady-state or transient flow in a variably saturated medium. For a medium having multiple layers of soils that are not aligned with coordinate axes, a mesh fitted to these layers is no longer orthogonal and the classical two-point flux approximation finite volume scheme is no longer accurate. Here, we propose new second-order accurate nonlinear finite volume (NFV) schemes for the head and pressure formulations of Richards’ equation. We prove that the discrete maximum principles hold for both formulations at steady-state which mimics similar properties of the continuum solution. The second-order accuracy is achieved using high-order upwind algorithmsmore » for the relative permeability. Numerical simulations of water infiltration into a dry soil show significant advantage of the second-order NFV schemes over the first-order NFV schemes even on coarse meshes. Since explicit calculation of the Jacobian matrix becomes prohibitively expensive for high-order schemes due to build-in reconstruction and slope limiting algorithms, we study numerically the preconditioning strategy introduced recently in Lipnikov et al. (2016) that uses a stable approximation of the continuum Jacobian. Lastly, numerical simulations show that the new preconditioner reduces computational cost up to 2–3 times in comparison with the conventional preconditioners.« less

Mechanical Cell-Cell Communication in Fibrous Networks: The Importance of Network Geometry.

PubMed

Humphries, D L; Grogan, J A; Gaffney, E A

2017-03-01

Cells contracting in extracellular matrix (ECM) can transmit stress over long distances, communicating their position and orientation to cells many tens of micrometres away. Such phenomena are not observed when cells are seeded on substrates with linear elastic properties, such as polyacrylamide (PA) gel. The ability for fibrous substrates to support far reaching stress and strain fields has implications for many physiological processes, while the mechanical properties of ECM are central to several pathological processes, including tumour invasion and fibrosis. Theoretical models have investigated the properties of ECM in a variety of network geometries. However, the effects of network architecture on mechanical cell-cell communication have received little attention. This work investigates the effects of geometry on network mechanics, and thus the ability for cells to communicate mechanically through different networks. Cell-derived displacement fields are quantified for various network geometries while controlling for network topology, cross-link density and micromechanical properties. We find that the heterogeneity of response, fibre alignment, and substrate displacement fields are sensitive to network choice. Further, we show that certain geometries support mechanical communication over longer distances than others. As such, we predict that the choice of network geometry is important in fundamental modelling of cell-cell interactions in fibrous substrates, as well as in experimental settings, where mechanical signalling at the cellular scale plays an important role. This work thus informs the construction of theoretical models for substrate mechanics and experimental explorations of mechanical cell-cell communication.

Computational Diffusion Magnetic Resonance Imaging Based on Time-Dependent Bloch NMR Flow Equation and Bessel Functions.

PubMed

Awojoyogbe, Bamidele O; Dada, Michael O; Onwu, Samuel O; Ige, Taofeeq A; Akinwande, Ninuola I

2016-04-01

Magnetic resonance imaging (MRI) uses a powerful magnetic field along with radio waves and a computer to produce highly detailed "slice-by-slice" pictures of virtually all internal structures of matter. The results enable physicians to examine parts of the body in minute detail and identify diseases in ways that are not possible with other techniques. For example, MRI is one of the few imaging tools that can see through bones, making it an excellent tool for examining the brain and other soft tissues. Pulsed-field gradient experiments provide a straightforward means of obtaining information on the translational motion of nuclear spins. However, the interpretation of the data is complicated by the effects of restricting geometries as in the case of most cancerous tissues and the mathematical concept required to account for this becomes very difficult. Most diffusion magnetic resonance techniques are based on the Stejskal-Tanner formulation usually derived from the Bloch-Torrey partial differential equation by including additional terms to accommodate the diffusion effect. Despite the early success of this technique, it has been shown that it has important limitations, the most of which occurs when there is orientation heterogeneity of the fibers in the voxel of interest (VOI). Overcoming this difficulty requires the specification of diffusion coefficients as function of spatial coordinate(s) and such a phenomenon is an indication of non-uniform compartmental conditions which can be analyzed accurately by solving the time-dependent Bloch NMR flow equation analytically. In this study, a mathematical formulation of magnetic resonance flow sequence in restricted geometry is developed based on a general second order partial differential equation derived directly from the fundamental Bloch NMR flow equations. The NMR signal is obtained completely in terms of NMR experimental parameters. The process is described based on Bessel functions and properties that can make it possible to distinguish cancerous cells from normal cells. A typical example of liver distinguished from gray matter, white matter and kidney is demonstrated. Bessel functions and properties are specifically needed to show the direct effect of the instantaneous velocity on the NMR signal originating from normal and abnormal tissues.

Box-wing model approach for solar radiation pressure modelling in a multi-GNSS scenario

NASA Astrophysics Data System (ADS)

Tobias, Guillermo; Jesús García, Adrián

2016-04-01

The solar radiation pressure force is the largest orbital perturbation after the gravitational effects and the major error source affecting GNSS satellites. A wide range of approaches have been developed over the years for the modelling of this non gravitational effect as part of the orbit determination process. These approaches are commonly divided into empirical, semi-analytical and analytical, where their main difference relies on the amount of knowledge of a-priori physical information about the properties of the satellites (materials and geometry) and their attitude. It has been shown in the past that the pre-launch analytical models fail to achieve the desired accuracy mainly due to difficulties in the extrapolation of the in-orbit optical and thermic properties, the perturbations in the nominal attitude law and the aging of the satellite's surfaces, whereas empirical models' accuracies strongly depend on the amount of tracking data used for deriving the models, and whose performances are reduced as the area to mass ratio of the GNSS satellites increases, as it happens for the upcoming constellations such as BeiDou and Galileo. This paper proposes to use basic box-wing model for Galileo complemented with empirical parameters, based on the limited available information about the Galileo satellite's geometry. The satellite is modelled as a box, representing the satellite bus, and a wing representing the solar panel. The performance of the model will be assessed for GPS, GLONASS and Galileo constellations. The results of the proposed approach have been analyzed over a one year period. In order to assess the results two different SRP models have been used. Firstly, the proposed box-wing model and secondly, the new CODE empirical model, ECOM2. The orbit performances of both models are assessed using Satellite Laser Ranging (SLR) measurements, together with the evaluation of the orbit prediction accuracy. This comparison shows the advantages and disadvantages of taking the physical interactions between satellite and solar radiation into account in an empirical model with respect to a pure empirical model.

The electronic structure and second-order nonlinear optical properties of donor-acceptor acetylenes - A detailed investigation of structure-property relationships

NASA Technical Reports Server (NTRS)

Stiegman, A. E.; Graham, Eva; Khundkar, Lutfur R.; Perry, Joseph W.; Cheng, L.-T.; Perry, Kelly J.

1991-01-01

A series of donor-acceptor acetylene compounds was synthesized in which systematic changes in both the conjugation length and the donor-acceptor strength were made. The effect of these structural changes on the spectroscopic and electronic properties of the molecules and, ultimately, on the measured second-order molecular hyperpolarizabilities (beta) was investigated. It was found that increases in the donor-acceptor strength resulted in increases in the magnitude of beta. For this class of molecules, the increase is dominated by the energy of the intramolecular charge-transfer transition, while factors such as the ground to excited-state dipole moment change and the transition-moment integral are much less important. Increasing the conjugation length from one to two acetylene linkers did not result in an increase in the value of beta; however, beta increased sharply in going from two acetylenes to three. This increase is attributed to the superposition of several nearly isoenergetic excited states.

Anisotropic D3-D5 black holes with unquenched flavors

NASA Astrophysics Data System (ADS)

Penín, José Manuel; Ramallo, Alfonso V.; Zoakos, Dimitrios

2018-02-01

We construct a black hole geometry generated by the intersection of N c color D3- branes and N f flavor D5-branes along a 2+1 dimensional subspace. Working in the Veneziano limit in which N f is large and distributing homogeneously the D5-branes in the internal space, we calculate the solution of the equations of motion of supergravity plus sources which includes the backreaction of the flavor branes. The solution is analytic and dual to a 2+1 dimensional defect in a 3+1 dimensional gauge theory, with N f massless hypermultiplets living in the defect. The smeared background we obtain can be regarded as the holographic realization of a multilayered system. We study the thermodynamics of the resulting spatially anisotropic geometry and compute the first and second order transport coefficients for perturbations propagating along the defect. We find that, in our system, the dynamics of excitations within a layer can be described by a stack of effective D2-branes.

Deterministic switching of a magnetoelastic single-domain nano-ellipse using bending

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

Liang, Cheng-Yen; Sepulveda, Abdon; Keller, Scott

2016-03-21

In this paper, a fully coupled analytical model between elastodynamics with micromagnetics is used to study the switching energies using voltage induced mechanical bending of a magnetoelastic bit. The bit consists of a single domain magnetoelastic nano-ellipse deposited on a thin film piezoelectric thin film (500 nm) attached to a thick substrate (0.5 mm) with patterned electrodes underneath the nano-dot. A voltage applied to the electrodes produces out of plane deformation with bending moments induced in the magnetoelastic bit modifying the magnetic anisotropy. To minimize the energy, two design stages are used. In the first stage, the geometry and bias field (H{submore » b}) of the bit are optimized to minimize the strain energy required to rotate between two stable states. In the second stage, the bit's geometry is fixed, and the electrode position and control mechanism is optimized. The electrical energy input is about 200 (aJ) which is approximately two orders of magnitude lower than spin transfer torque approaches.« less

Force Evaluation in the Lattice Boltzmann Method Involving Curved Geometry

NASA Technical Reports Server (NTRS)

Mei, Renwei; Yu, Dazhi; Shyy, Wei; Luo, Li-Shi; Bushnell, Dennis M. (Technical Monitor)

2002-01-01

The present work investigates two approaches for force evaluation in the lattice Boltzmann equation: the momentum- exchange method and the stress-integration method on the surface of a body. The boundary condition for the particle distribution functions on curved geometries is handled with second order accuracy based on our recent works. The stress-integration method is computationally laborious for two-dimensional flows and in general difficult to implement for three-dimensional flows, while the momentum-exchange method is reliable, accurate, and easy to implement for both two-dimensional and three-dimensional flows. Several test cases are selected to evaluate the present methods, including: (i) two-dimensional pressure-driven channel flow; (ii) two-dimensional uniform flow past a column of cylinders; (iii) two-dimensional flow past a cylinder asymmetrically placed in a channel (with vortex shedding); (iv) three-dimensional pressure-driven flow in a circular pipe; and (v) three-dimensional flow past a sphere. The drag evaluated by using the momentum-exchange method agrees well with the exact or other published results.

New Phenomena in NC Field Theory and Emergent Spacetime Geometry

NASA Astrophysics Data System (ADS)

Ydri, Badis

2010-10-01

We give a brief review of two nonperturbative phenomena typical of noncommutative field theory which are known to lead to the perturbative instability known as the UV-IR mixing. The first phenomena concerns the emergence/evaporation of spacetime geometry in matrix models which describe perturbative noncommutative gauge theory on fuzzy backgrounds. In particular we show that the transition from a geometrical background to a matrix phase makes the description of noncommutative gauge theory in terms of fields via the Weyl map only valid below a critical value g*. The second phenomena concerns the appearance of a nonuniform ordered phase in noncommutative scalar φ4 field theory and the spontaneous symmetry breaking of translational/rotational invariance which happens even in two dimensions. We argue that this phenomena also originates in the underlying matrix degrees of freedom of the noncommutative field theory. Furthermore it is conjectured that in addition to the usual WF fixed point at θ = 0 there must exist a novel fixed point at θ = ∞ corresponding to the quartic hermitian matrix model.

Dynamic Modeling Accuracy Dependence on Errors in Sensor Measurements, Mass Properties, and Aircraft Geometry

NASA Technical Reports Server (NTRS)

Grauer, Jared A.; Morelli, Eugene A.

2013-01-01

A nonlinear simulation of the NASA Generic Transport Model was used to investigate the effects of errors in sensor measurements, mass properties, and aircraft geometry on the accuracy of dynamic models identified from flight data. Measurements from a typical system identification maneuver were systematically and progressively deteriorated and then used to estimate stability and control derivatives within a Monte Carlo analysis. Based on the results, recommendations were provided for maximum allowable errors in sensor measurements, mass properties, and aircraft geometry to achieve desired levels of dynamic modeling accuracy. Results using other flight conditions, parameter estimation methods, and a full-scale F-16 nonlinear aircraft simulation were compared with these recommendations.

Low-Frequency Microinstabilities in Rotating Tokamak Plasmas.

NASA Astrophysics Data System (ADS)

Artun, Mehmet

1994-01-01

Low-frequency drift-type microinstabilities have often been suggested as the leading candidates to account for the anomalously large transport; observed in tokamak plasmas. The effects of sheared equilibrium flows on this important class of instabilities is systematically investigated in the present thesis. In particular, the analysis is carried out in two parts. In order to gain some insight into the key elements of this problem, the first part deals with the stability properties of the kinetic ion temperature gradient mode under the influence of parallel and perpendicular shear flows in a simplified sheared magnetic slab geometry. The eigenmode analysis is performed using a shooting code for long-wavelength modes (k_|rho _{i} << 1), and an integral eigenmode code for short-wavelength modes (k_ |rho_{i} ~ 1). Numerical results are cross-checked with analytical estimates in the fluid regime. While the differential analysis is mostly limited to ground state modes of the system--due to the requirement that the average perpendicular wavenumber be small--the integral eigenmode code has been used to calculate higher radial eigenmodes with confidence. New features observed through the introduction of shear flows are discussed. In the second part we present the shear flow generalization of the nonlinear electromagnetic gyrokinetic equation for realistic toroidal geometry. In accordance with the most natural choice for such studies, the coordinate frame is chosen to be shifted in velocity space and unchanged in configuration space. The natural equilibrium constraints of the toroidal problem limits the choice of the flow profile to that in which the angular velocity is a function of the flux surface. The general form of the gyrokinetic equation obtained is then used to derive the two-dimensional linear electrostatic eigenmode equation in circular toroidal geometry including trapped particle effects. In addition to magnetic trapping, electrostatic and centrifugal trapping are also found to play an important role here. A modified version of a finite element code is utilized to analyze shear flow effects on the trapped ion mode (TIM) in the long wavelength limit. Numerical results for fully coupled as well as single poloidal harmonic cases are presented. Implications of the results obtained in the present investigation are discussed and suggestions are given for future studies.

Vibrational, NMR and UV-visible spectroscopic investigation and NLO studies on benzaldehyde thiosemicarbazone using computational calculations

NASA Astrophysics Data System (ADS)

Moorthy, N.; Prabakar, P. C. Jobe; Ramalingam, S.; Pandian, G. V.; Anbusrinivasan, P.

2016-04-01

In order to investigate the vibrational, electronic and NLO characteristics of the compound; benzaldehyde thiosemicarbazone (BTSC), the XRD, FT-IR, FT-Raman, NMR and UV-visible spectra were recorded and were analysed with the calculated spectra by using HF and B3LYP methods with 6-311++G(d,p) basis set. The XRD results revealed that the stabilized molecular systems were confined in orthorhombic unit cell system. The cause for the change of chemical and physical properties behind the compound has been discussed makes use of Mulliken charge levels and NBO in detail. The shift of molecular vibrational pattern by the fusing of ligand; thiosemicarbazone group with benzaldehyde has been keenly observed. The occurrence of in phase and out of phase molecular interaction over the frontier molecular orbitals was determined to evaluate the degeneracy of the electronic energy levels. The thermodynamical studies of the temperature region 100-1000 K to detect the thermal stabilization of the crystal phase of the compound were investigated. The NLO properties were evaluated by the determination of the polarizability and hyperpolarizability of the compound in crystal phase. The physical stabilization of the geometry of the compound has been explained by geometry deformation analysis.

Optimization Methods on Synthesis of Atomically Thin Layered Materials and Heterostructures

NASA Astrophysics Data System (ADS)

Temiz, Selcuk

Two dimensional (2D) materials have emerged as a new class of materials that only a few atoms thick. Owing to their low dimensionality, 2D materials bear rather unusual properties that do not exist in traditional three dimensional (3D) materials. Graphene, a single layer of carbon atoms arrange in a 2D hexagonal lattice, has started the revolutionary progress in materials science and condensed matter physics, and motivated intense research in other 2D materials such as h-BN, and layered metal dichalcogenides. Chemical vapor deposition (CVD) is the most studied bottom-up graphene production method for building the prototypes of next-generation electronic devices due to its scalability; however, there is still not an ultimate consensus of growth mechanisms on control the size and morphology of synthesized-crystals. In order to have better understanding the growth mechanisms, the role of oxygen exposure in the graphene growth has been comprehensively studied. The oxygen gas is introduced into the CVD reactor before and during the growth, and its effects on the morphology, crystallinity, and nucleation density of graphene are systematically studied. It is found that introducing oxygen during growth significantly improves the graphene crystallinity while pre-dosing oxygen before growth reduces the graphene nucleation density. The stacking of graphene and other layered materials in the lateral or vertical geometries can offer extended functionality by exploiting interfacial phenomena, quantum confinement and tunneling, which requires the interface between the layered materials be free of contaminates. The vertical heterostructures of CVD-grown graphene and h-BN single crystals are deeply investigated by analytical scanning transmission electron microscopy (STEM) and electron energy loss spectroscopy (EELS). It is shown that graphene contamination, undetectable using optical microscopy, is prevalent at the nanoscale, and the interfacial contamination between the layers reduces the interlayer coupling and ultimately undermines the graphene/h-BN heterostructures. Raman spectroscopy is a versatile and non-destructive technique for the identification of structural properties and phonon features of atomically thin layered materials. Especially, the second order resonant Raman spectroscopy, which can be applied to the resonance conditions in energy of the incoming photon and interband transitions of an electron in a crystal lattice, reveals additional phonon modes to typical Raman active modes in a spectra. Various 2D materials, including SnSe2, WSe2, SnS2, and MoTe2, and their heterostructures are fabricated by dry transfer method as a top-down approach. The vibrational characteristics of these 2D materials systems are unambiguously established by using second order Resonant Raman spectroscopy.

Effect of casting geometry on mechanical properties of two nickel-base superalloys

NASA Technical Reports Server (NTRS)

Johnston, J. R.; Dreshfield, R. L.; Collins, H. E.

1976-01-01

An investigation was performed to determine mechanical properties of two rhenium-free modifications of alloy TRW, and to evaluate the suitability of the alloy for use in a small integrally cast turbine rotor. The two alloys were initially developed using stress rupture properties of specimens machined from solid gas turbine blades. Properties in this investigation were determined from cast to size bars and bars cut from 3.8 by 7.6 by 17.8 cm blocks. Specimens machined from blocks had inferior tensile strength and always had markedly poorer rupture lives than cast to size bars. At 1,000 C the cast to size bars had shorter rupture lives than those machined from blades. Alloy R generally had better properties than alloy S in the conditions evaluated. The results show the importance of casting geometry on mechanical properties of nickel base superalloys and suggest that the geometry of a component can be simulated when developing alloys for that component.

General Flow-Solver Code for Turbomachinery Applications

NASA Technical Reports Server (NTRS)

Dorney, Daniel; Sondak, Douglas

2006-01-01

Phantom is a computer code intended primarily for real-fluid turbomachinery problems. It is based on Corsair, an ideal-gas turbomachinery code, developed by the same authors, which evolved from the ROTOR codes from NASA Ames. Phantom is applicable to real and ideal fluids, both compressible and incompressible, flowing at subsonic, transonic, and supersonic speeds. It utilizes structured, overset, O- and H-type zonal grids to discretize flow fields and represent relative motions of components. Values on grid boundaries are updated at each time step by bilinear interpolation from adjacent grids. Inviscid fluxes are calculated to third-order spatial accuracy using Roe s scheme. Viscous fluxes are calculated using second-order-accurate central differences. The code is second-order accurate in time. Turbulence is represented by a modified Baldwin-Lomax algebraic model. The code offers two options for determining properties of fluids: One is based on equations of state, thermodynamic departure functions, and corresponding state principles. The other, which is more efficient, is based on splines generated from tables of properties of real fluids. Phantom currently contains fluid-property routines for water, hydrogen, oxygen, nitrogen, kerosene, methane, and carbon monoxide as well as ideal gases.

Psychometric structure of the Chinese Multiethnic Adolescent Cultural Identity Questionnaire.

PubMed

Hu, Fa-Wen; Wang, Pei; Li, Li-Ju

2014-12-01

In this study, we used the Chinese Multiethnic Adolescent Cultural Identity Questionnaire (CMACIQ) and collected valid data from 1,036 participants to systematically examine the mental model of cultural identity in Chinese multiethnic adolescents. Exploratory factor analysis and structural equation modeling were performed on the data to discover the factor structure and dimensions of cultural identity. The psychometric properties of the scale were rigorously validated in 2,744 new multiethnic participants from 5 native ethnic groups in Yunnan province in China. The results indicated that CMACIQ had reasonable metric properties and good fit indices. The hierarchical model of cultural identity consisted of 2 second-order factors, Ethnic Cultural Identity and Mainstream Cultural Identity in School. The first higher order factor was composed of preference for ethnic things, ethnic acceptance, religious belief, and ethnic convention, while the second comprised 2 first-order factors, Social Norms and Dominant Culture. The potential application and limitations of CMACIQ are discussed. (c) 2014 APA, all rights reserved.

Boundary Closures for Fourth-order Energy Stable Weighted Essentially Non-Oscillatory Finite Difference Schemes

NASA Technical Reports Server (NTRS)

Fisher, Travis C.; Carpenter, Mark H.; Yamaleev, Nail K.; Frankel, Steven H.

2009-01-01

A general strategy exists for constructing Energy Stable Weighted Essentially Non Oscillatory (ESWENO) finite difference schemes up to eighth-order on periodic domains. These ESWENO schemes satisfy an energy norm stability proof for both continuous and discontinuous solutions of systems of linear hyperbolic equations. Herein, boundary closures are developed for the fourth-order ESWENO scheme that maintain wherever possible the WENO stencil biasing properties, while satisfying the summation-by-parts (SBP) operator convention, thereby ensuring stability in an L2 norm. Second-order, and third-order boundary closures are developed that achieve stability in diagonal and block norms, respectively. The global accuracy for the second-order closures is three, and for the third-order closures is four. A novel set of non-uniform flux interpolation points is necessary near the boundaries to simultaneously achieve 1) accuracy, 2) the SBP convention, and 3) WENO stencil biasing mechanics.

A General Interface Method for Aeroelastic Analysis of Aircraft

NASA Technical Reports Server (NTRS)

Tzong, T.; Chen, H. H.; Chang, K. C.; Wu, T.; Cebeci, T.

1996-01-01

The aeroelastic analysis of an aircraft requires an accurate and efficient procedure to couple aerodynamics and structures. The procedure needs an interface method to bridge the gap between the aerodynamic and structural models in order to transform loads and displacements. Such an interface method is described in this report. This interface method transforms loads computed by any aerodynamic code to a structural finite element (FE) model and converts the displacements from the FE model to the aerodynamic model. The approach is based on FE technology in which virtual work is employed to transform the aerodynamic pressures into FE nodal forces. The displacements at the FE nodes are then converted back to aerodynamic grid points on the aircraft surface through the reciprocal theorem in structural engineering. The method allows both high and crude fidelities of both models and does not require an intermediate modeling. In addition, the method performs the conversion of loads and displacements directly between individual aerodynamic grid point and its corresponding structural finite element and, hence, is very efficient for large aircraft models. This report also describes the application of this aero-structure interface method to a simple wing and an MD-90 wing. The results show that the aeroelastic effect is very important. For the simple wing, both linear and nonlinear approaches are used. In the linear approach, the deformation of the structural model is considered small, and the loads from the deformed aerodynamic model are applied to the original geometry of the structure. In the nonlinear approach, the geometry of the structure and its stiffness matrix are updated in every iteration and the increments of loads from the previous iteration are applied to the new structural geometry in order to compute the displacement increments. Additional studies to apply the aero-structure interaction procedure to more complicated geometry will be conducted in the second phase of the present contract.

Explicit and implicit compact high-resolution shock-capturing methods for multidimensional Euler equations 1: Formulation

NASA Technical Reports Server (NTRS)

Yee, H. C.

1995-01-01

Two classes of explicit compact high-resolution shock-capturing methods for the multidimensional compressible Euler equations for fluid dynamics are constructed. Some of these schemes can be fourth-order accurate away from discontinuities. For the semi-discrete case their shock-capturing properties are of the total variation diminishing (TVD), total variation bounded (TVB), total variation diminishing in the mean (TVDM), essentially nonoscillatory (ENO), or positive type of scheme for 1-D scalar hyperbolic conservation laws and are positive schemes in more than one dimension. These fourth-order schemes require the same grid stencil as their second-order non-compact cousins. One class does not require the standard matrix inversion or a special numerical boundary condition treatment associated with typical compact schemes. Due to the construction, these schemes can be viewed as approximations to genuinely multidimensional schemes in the sense that they might produce less distortion in spherical type shocks and are more accurate in vortex type flows than schemes based purely on one-dimensional extensions. However, one class has a more desirable high-resolution shock-capturing property and a smaller operation count in 3-D than the other class. The extension of these schemes to coupled nonlinear systems can be accomplished using the Roe approximate Riemann solver, the generalized Steger and Warming flux-vector splitting or the van Leer type flux-vector splitting. Modification to existing high-resolution second- or third-order non-compact shock-capturing computer codes is minimal. High-resolution shock-capturing properties can also be achieved via a variant of the second-order Lax-Friedrichs numerical flux without the use of Riemann solvers for coupled nonlinear systems with comparable operations count to their classical shock-capturing counterparts. The simplest extension to viscous flows can be achieved by using the standard fourth-order compact or non-compact formula for the viscous terms.

Influence of the geometrical detail in the description of DNA and the scoring method of ionization clustering on nanodosimetric parameters of track structure: a Monte Carlo study using Geant4-DNA

NASA Astrophysics Data System (ADS)

Bueno, M.; Schulte, R.; Meylan, S.; Villagrasa, C.

2015-11-01

The aim of this study was to evaluate the influence of the geometrical detail of the DNA on nanodosimetric parameters of track structure induced by protons and alpha particles of different energies (LET values ranging from 1 to 162.5~\\text{keV}~μ {{\\text{m}}-1} ) as calculated by Geant4-DNA Monte Carlo simulations. The first geometry considered consisted of a well-structured placement of a realistic description of the DNA double helix wrapped around cylindrical histones (GeomHist) forming a 18 kbp-long chromatin fiber. In the second geometry considered, the DNA was modeled as a total of 1800 ten bp-long homogeneous cylinders (2.3 nm diameter and 3.4 nm height) placed in random positions and orientations (GeomCyl). As for GeomHist, GeomCyl contained a DNA material equivalent to 18 kbp. Geant4-DNA track structure simulations were performed and ionizations were counted in the scoring volumes. For GeomCyl, clusters were defined as the number of ionizations (ν) scored in each 10 bp-long cylinder. For GeomHist, clusters of ionizations scored in the sugar-phosphate groups of the double-helix were revealed by the DBSCAN clustering algorithm according to a proximity criteria among ionizations separated by less than 10 bp. The topology of the ionization clusters formed using GeomHist and GeomCyl geometries were compared in terms of biologically relevant nanodosimetric quantities. The discontinuous modeling of the DNA for GeomCyl led to smaller cluster sizes than for GeomHist. The continuous modeling of the DNA molecule for GeomHist allowed the merging of ionization points by the DBSCAN algorithm giving rise to larger clusters, which were not detectable within the GeomCyl geometry. Mean cluster size (m1) was found to be of the order of 10% higher for GeomHist compared to GeomCyl for LET <15~\\text{keV}~μ {{\\text{m}}-1} . For higher LETs, the difference increased with LET similarly for protons and alpha particles. Both geometries showed the same relationship between m1 and the cumulative relative frequency of clusters with ν ≥slant 3 (f3) within statistical variations, independently of particle type. In order to obtain ionization cluster size distributions relevant for biological DNA lesions, the complex DNA geometry and a scoring method without fixed boundaries should be preferred to the simple cylindrical geometry with a fixed scoring volume.

Numerical Modelling of Ground Penetrating Radar Antennas

NASA Astrophysics Data System (ADS)

Giannakis, Iraklis; Giannopoulos, Antonios; Pajewski, Lara

2014-05-01

Numerical methods are needed in order to solve Maxwell's equations in complicated and realistic problems. Over the years a number of numerical methods have been developed to do so. Amongst them the most popular are the finite element, finite difference implicit techniques, frequency domain solution of Helmontz equation, the method of moments, transmission line matrix method. However, the finite-difference time-domain method (FDTD) is considered to be one of the most attractive choice basically because of its simplicity, speed and accuracy. FDTD first introduced in 1966 by Kane Yee. Since then, FDTD has been established and developed to be a very rigorous and well defined numerical method for solving Maxwell's equations. The order characteristics, accuracy and limitations are rigorously and mathematically defined. This makes FDTD reliable and easy to use. Numerical modelling of Ground Penetrating Radar (GPR) is a very useful tool which can be used in order to give us insight into the scattering mechanisms and can also be used as an alternative approach to aid data interpretation. Numerical modelling has been used in a wide range of GPR applications including archeology, geophysics, forensic, landmine detection etc. In engineering, some applications of numerical modelling include the estimation of the effectiveness of GPR to detect voids in bridges, to detect metal bars in concrete, to estimate shielding effectiveness etc. The main challenges in numerical modelling of GPR for engineering applications are A) the implementation of the dielectric properties of the media (soils, concrete etc.) in a realistic way, B) the implementation of the geometry of the media (soils inhomogeneities, rough surface, vegetation, concrete features like fractures and rock fragments etc.) and C) the detailed modelling of the antenna units. The main focus of this work (which is part of the COST Action TU1208) is the accurate and realistic implementation of GPR antenna units into the FDTD model. Accurate models based on general characteristics of the commercial antennas GSSI 1.5 GHz and MALA 1.2 GHz have been already incorporated in GprMax, a free software which solves Maxwell's equation using a second order in space and time FDTD algorithm. This work presents the implementation of horn antennas with different parameters as well as ridged horn antennas into this FDTD model and their effectiveness is tested in realistic modelled situations. Accurate models of soils and concrete are used to test and compare different antenna units. Stochastic methods are used in order to realistically simulate the geometrical characteristics of the medium. Regarding the dielectric properties, Debye approximations are incorporated in order to simulate realistically the dielectric properties of the medium on the frequency range of interest.

Finite element based nonlinear normalization of human lumbar intervertebral disc stiffness to account for its morphology.

PubMed

Maquer, Ghislain; Laurent, Marc; Brandejsky, Vaclav; Pretterklieber, Michael L; Zysset, Philippe K

2014-06-01

Disc degeneration, usually associated with low back pain and changes of intervertebral stiffness, represents a major health issue. As the intervertebral disc (IVD) morphology influences its stiffness, the link between mechanical properties and degenerative grade is partially lost without an efficient normalization of the stiffness with respect to the morphology. Moreover, although the behavior of soft tissues is highly nonlinear, only linear normalization protocols have been defined so far for the disc stiffness. Thus, the aim of this work is to propose a nonlinear normalization based on finite elements (FE) simulations and evaluate its impact on the stiffness of human anatomical specimens of lumbar IVD. First, a parameter study involving simulations of biomechanical tests (compression, flexion/extension, bilateral torsion and bending) on 20 FE models of IVDs with various dimensions was carried out to evaluate the effect of the disc's geometry on its compliance and establish stiffness/morphology relations necessary to the nonlinear normalization. The computed stiffness was then normalized by height (H), cross-sectional area (CSA), polar moment of inertia (J) or moments of inertia (Ixx, Iyy) to quantify the effect of both linear and nonlinear normalizations. In the second part of the study, T1-weighted MRI images were acquired to determine H, CSA, J, Ixx and Iyy of 14 human lumbar IVDs. Based on the measured morphology and pre-established relation with stiffness, linear and nonlinear normalization routines were then applied to the compliance of the specimens for each quasi-static biomechanical test. The variability of the stiffness prior to and after normalization was assessed via coefficient of variation (CV). The FE study confirmed that larger and thinner IVDs were stiffer while the normalization strongly attenuated the effect of the disc geometry on its stiffness. Yet, notwithstanding the results of the FE study, the experimental stiffness showed consistently higher CV after normalization. Assuming that geometry and material properties affect the mechanical response, they can also compensate for one another. Therefore, the larger CV after normalization can be interpreted as a strong variability of the material properties, previously hidden by the geometry's own influence. In conclusion, a new normalization protocol for the intervertebral disc stiffness in compression, flexion, extension, bilateral torsion and bending was proposed, with the possible use of MRI and FE to acquire the discs' anatomy and determine the nonlinear relations between stiffness and morphology. Such protocol may be useful to relate the disc's mechanical properties to its degree of degeneration.

Study of Chemistry and Structure-Property Relationship on Tunable Plasmonic Nanostructures

NASA Astrophysics Data System (ADS)

Jing, Hao

In this dissertation, the rational design and controllable fabrication of an array of novel plasmonic nanostructures with geometrically tunable optical properties are demonstrated, including metal-semiconductor hybrid hetero-nanoparticles, bimetallic noble metal nanoparticles and hollow nanostructures (nanobox and nanocage). Firstly, I have developed a robust wet chemistry approach to the geometry control of Ag-Cu2O core-shell nanoparticles through epitaxial growth of Cu2O nanoshells on the surfaces of various Ag nanostructures, such as quasi-spherical nanoparticles, nanocubes, and nanocuboids. Precise control over the core and the shell geometries enables me to develop detailed, quantitative understanding of how the Cu2O nanoshells introduce interesting modifications to the resonance frequencies and the extinction spectral line shapes of multiple plasmon modes of the Ag cores. Secondly, I present a detailed and systematic study of the controlled overgrowth of Pd on Au nanorods. The overgrowth of Pd nanoshells with fine-controlled dimensions and architectures on single-crystalline Au nanorods through seed-mediated growth protocol in the presence of various surfactants is investigated. Thirdly, I have demonstrated that creation of high-index facets on subwavelength metallic nanoparticles provides a unique approach to the integration of desired plasmonic and catalytic properties on the same nanoparticle. Through site-selective surface etching of metallic nanocuboids whose surfaces are dominated by low-index facets, I have controllably fabricated nanorice and nanodumbbell particles, which exhibit drastically enhanced catalytic activities arising from the catalytically active high index facets abundant on the particle surfaces. And the nanorice and nanodumbbell particles also possess appealing tunable plasmonic properties that allow us to gain quantitative insights into nanoparticle-catalyzed reactions with unprecedented sensitivity and detail through time-resolved plasmon-enhanced spectroscopic measurements, such as surface-enhanced Raman scattering (SERS). Last but not least, I have demonstrated that the capability of geometry control over Ag-Pd bimetallic hollow nanostructures through nanoscale galvanic replacement can be greatly enhanced by the use of appropriate mild reducing agents, such as ascorbic acid and formaldehyde. With the aid of mild reducing agents, we have been able to fine-tailor the compositions, interior architectures, and surface morphologies of Ag-Pd bimetallic hollow nanoparticles with increased structural complexity through surface ligand-free galvanic replacement processes at room temperature. This reducing agent-mediated galvanic replacement provides a unique way of achieving both enhanced optical tunability and optimized catalytic activities through deliberate control over the geometries of complex Ag-Pd bimetallic nanoparticles.

SPECTROPOLARIMETRY OF SUPERLUMINOUS SUPERNOVAE: INSIGHT INTO THEIR GEOMETRY

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

Inserra, C.; Bulla, M.; Sim, S. A.

2016-11-01

We present the first spectropolarimetric observations of a hydrogen-free superluminous supernova (SLSN) at z = 0.1136, namely SN 2015bn. The transient shows significant polarization at both of the observed epochs: one 24 days before maximum light in the rest-frame, and the other at 27 days after peak luminosity. Analysis of the Q – U plane suggests the presence of a dominant axis and no physical departure from the main axis at either epoch. The polarization spectrum along the dominant axis is characterized by a strong wavelength dependence and an increase in the signal from the first to the second epoch.more » We use a Monte Carlo code to demonstrate that these properties are consistent with a simple toy model that adopts an axisymmetric ellipsoidal configuration for the ejecta. We find that the wavelength dependence of the polarization is possibly due to a strong wavelength dependence in the line opacity, while the higher level of polarization at the second epoch is a consequence of the increase in the asphericity of the inner layers of the ejecta or the fact that the photosphere recedes into less spherical layers. The geometry of the SLSN is similar to that of stripped-envelope core-collapse SNe connected to GRB, while the overall evolution of the ejecta shape could be consistent with a central engine.« less

Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd2@C78]- and [Gd2@C80]-

NASA Astrophysics Data System (ADS)

Mansikkamäki, Akseli; Popov, Alexey A.; Deng, Qingming; Iwahara, Naoya; Chibotaru, Liviu F.

2017-09-01

The magnetic properties and electronic structure of the ground and excited states of two recently characterized endohedral metallo-fullerenes, [Gd2@C78]- (1) and [Gd2@C80]- (2), have been studied by theoretical methods. The systems can be considered as [Gd2]5+ dimers encapsulated in a fullerene cage with the fifteen unpaired electrons ferromagnetically coupled into an S = 15/2 high-spin configuration in the ground state. The microscopic mechanisms governing the Gd-Gd interactions leading to the ferromagnetic ground state are examined by a combination of density functional and ab initio calculations and the full energy spectrum of the ground and lowest excited states is constructed by means of ab initio model Hamiltonians. The ground state is characterized by strong electron delocalization bordering on a σ type one-electron covalent bond and minor zero-field splitting (ZFS) that is successfully described as a second order spin-orbit coupling effect. We have shown that the observed ferromagnetic interaction originates from Hund's rule coupling and not from the conventional double exchange mechanism. The calculated ZFS parameters of 1 and 2 in their optimized geometries are in qualitative agreement with experimental EPR results. The higher excited states display less electron delocalization, but at the same time they possess unquenched first-order angular momentum. This leads to strong spin-orbit coupling and highly anisotropic energy spectrum. The analysis of the excited states presented here constitutes the first detailed study of the effects of spin-dependent delocalization in the presence of first order orbital angular momentum and the obtained results can be applied to other mixed valence lanthanide systems.

Random fiber laser.

PubMed

de Matos, Christiano J S; de S Menezes, Leonardo; Brito-Silva, Antônio M; Martinez Gámez, M A; Gomes, Anderson S L; de Araújo, Cid B

2007-10-12

We investigate the effects of two-dimensional confinement on the lasing properties of a classical random laser system operating in the incoherent feedback (diffusive) regime. A suspension of 250 nm rutile (TiO2) particles in a rhodamine 6G solution was inserted into the hollow core of a photonic crystal fiber generating the first random fiber laser and a novel quasi-one-dimensional random laser geometry. A comparison with similar systems in bulk format shows that the random fiber laser presents an efficiency that is at least 2 orders of magnitude higher.

The Design of Fault Tolerant Quantum Dot Cellular Automata Based Logic

NASA Technical Reports Server (NTRS)

Armstrong, C. Duane; Humphreys, William M.; Fijany, Amir

2002-01-01

As transistor geometries are reduced, quantum effects begin to dominate device performance. At some point, transistors cease to have the properties that make them useful computational components. New computing elements must be developed in order to keep pace with Moore s Law. Quantum dot cellular automata (QCA) represent an alternative paradigm to transistor-based logic. QCA architectures that are robust to manufacturing tolerances and defects must be developed. We are developing software that allows the exploration of fault tolerant QCA gate architectures by automating the specification, simulation, analysis and documentation processes.

First-principles Theory of Inelastic Transport and Local Heating in Atomic Gold Wires

NASA Astrophysics Data System (ADS)

Frederiksen, Thomas; Paulsson, Magnus; Brandbyge, Mads; Jauho, Antti-Pekka

2007-04-01

We present theoretical calculations of the inelastic transport properties in atomic gold wires. Our method is based on a combination of density functional theory and non-equilibrium Green's functions. The vibrational spectra for extensive series of wire geometries have been calculated using SIESTA, and the corresponding effects in the conductance are analyzed. In particular, we focus on the heating of the active vibrational modes. By a detailed comparison with experiments we are able to estimate an order of magnitude for the external damping of the active vibrations.

Antidot shape dependence of switching mechanism in permalloy samples

NASA Astrophysics Data System (ADS)

Yetiş, Hakan; Denizli, Haluk

2017-01-01

We study antidot shape dependence of the switching magnetization for various permalloy samples with square and triangular arrays of nanometer scale antidots. The remnant magnetization, squareness ratio, and coercive fields of the samples are extracted from the hysteresis loops which are obtained by solving the Landau-Lifshitz-Gilbert (LLG) equation numerically. We find several different magnetic spin configurations which reveal the existence of superdomain wall structures. Our results are discussed in terms of the local shape anisotropy, array geometry, and symmetry properties in order to explain the formation of inhomogeneous domain structures.

Structural control of nonlinear optical absorption and refraction in dense metal nanoparticle arrays.

PubMed

Kohlgraf-Owens, Dana C; Kik, Pieter G

2009-08-17

The linear and nonlinear optical properties of a composite containing interacting spherical silver nanoparticles embedded in a dielectric host are studied as a function of interparticle separation using three dimensional frequency domain simulations. It is shown that for a fixed amount of metal, the effective third-order nonlinear susceptibility of the composite chi((3))(omega) can be significantly enhanced with respect to the linear optical properties, due to a combination of resonant surface plasmon excitation and local field redistribution. It is shown that this geometry-dependent susceptibility enhancement can lead to an improved figure of merit for nonlinear absorption. Enhancement factors for the nonlinear susceptibility of the composite are calculated, and the complex nature of the enhancement factors is discussed.

A Novel Approach For Ankle Foot Orthosis Developed By Three Dimensional Technologies

NASA Astrophysics Data System (ADS)

Belokar, R. M.; Banga, H. K.; Kumar, R.

2017-12-01

This study presents a novel approach for testing mechanical properties of medical orthosis developed by three dimensional (3D) technologies. A hand-held type 3D laser scanner is used for generating 3D mesh geometry directly from patient’s limb. Subsequently 3D printable orthotic design is produced from crude input model by means of Computer Aided Design (CAD) software. Fused Deposition Modelling (FDM) method in Additive Manufacturing (AM) technologies is used to fabricate the 3D printable Ankle Foot Orthosis (AFO) prototype in order to test the mechanical properties on printout. According to test results, printed Acrylonitrile Butadiene Styrene (ABS) AFO prototype has sufficient elasticity modulus and durability for patient-specific medical device manufactured by the 3D technologies.

Positivity-preserving well-balanced discontinuous Galerkin methods for the shallow water flows in open channels

NASA Astrophysics Data System (ADS)

Qian, Shouguo; Li, Gang; Shao, Fengjing; Xing, Yulong

2018-05-01

We construct and study efficient high order discontinuous Galerkin methods for the shallow water flows in open channels with irregular geometry and a non-flat bottom topography in this paper. The proposed methods are well-balanced for the still water steady state solution, and can preserve the non-negativity of wet cross section numerically. The well-balanced property is obtained via a novel source term separation and discretization. A simple positivity-preserving limiter is employed to provide efficient and robust simulations near the wetting and drying fronts. Numerical examples are performed to verify the well-balanced property, the non-negativity of the wet cross section, and good performance for both continuous and discontinuous solutions.

Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach

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

Del Ben, Mauro, E-mail: mauro.delben@chem.uzh.ch; Hutter, Jürg, E-mail: hutter@chem.uzh.ch; VandeVondele, Joost, E-mail: Joost.VandeVondele@mat.ethz.ch

The forces acting on the atoms as well as the stress tensor are crucial ingredients for calculating the structural and dynamical properties of systems in the condensed phase. Here, these derivatives of the total energy are evaluated for the second-order Møller-Plesset perturbation energy (MP2) in the framework of the resolution of identity Gaussian and plane waves method, in a way that is fully consistent with how the total energy is computed. This consistency is non-trivial, given the different ways employed to compute Coulomb, exchange, and canonical four center integrals, and allows, for example, for energy conserving dynamics in various ensembles.more » Based on this formalism, a massively parallel algorithm has been developed for finite and extended system. The designed parallel algorithm displays, with respect to the system size, cubic, quartic, and quintic requirements, respectively, for the memory, communication, and computation. All these requirements are reduced with an increasing number of processes, and the measured performance shows excellent parallel scalability and efficiency up to thousands of nodes. Additionally, the computationally more demanding quintic scaling steps can be accelerated by employing graphics processing units (GPU’s) showing, for large systems, a gain of almost a factor two compared to the standard central processing unit-only case. In this way, the evaluation of the derivatives of the RI-MP2 energy can be performed within a few minutes for systems containing hundreds of atoms and thousands of basis functions. With good time to solution, the implementation thus opens the possibility to perform molecular dynamics (MD) simulations in various ensembles (microcanonical ensemble and isobaric-isothermal ensemble) at the MP2 level of theory. Geometry optimization, full cell relaxation, and energy conserving MD simulations have been performed for a variety of molecular crystals including NH{sub 3}, CO{sub 2}, formic acid, and benzene.« less

Hydraulic tomography of discrete networks of conduits and fractures in a karstic aquifer by using a deterministic inversion algorithm

NASA Astrophysics Data System (ADS)

Fischer, P.; Jardani, A.; Lecoq, N.

2018-02-01

In this paper, we present a novel inverse modeling method called Discrete Network Deterministic Inversion (DNDI) for mapping the geometry and property of the discrete network of conduits and fractures in the karstified aquifers. The DNDI algorithm is based on a coupled discrete-continuum concept to simulate numerically water flows in a model and a deterministic optimization algorithm to invert a set of observed piezometric data recorded during multiple pumping tests. In this method, the model is partioned in subspaces piloted by a set of parameters (matrix transmissivity, and geometry and equivalent transmissivity of the conduits) that are considered as unknown. In this way, the deterministic optimization process can iteratively correct the geometry of the network and the values of the properties, until it converges to a global network geometry in a solution model able to reproduce the set of data. An uncertainty analysis of this result can be performed from the maps of posterior uncertainties on the network geometry or on the property values. This method has been successfully tested for three different theoretical and simplified study cases with hydraulic responses data generated from hypothetical karstic models with an increasing complexity of the network geometry, and of the matrix heterogeneity.

Modeling Spin Creation and Mass Generation in the Electron Motivated by an Angle Doubler Mechanism

DTIC Science & Technology

2017-11-01

electricity. The second author and project manager (W. Liu), suggested the use of an angle doubler mechanism to improve the length of the movements...to present an attempt to explain this effect using geometry. The model is extended by projective geometry, which provides a deeper understanding of...LANGUAGE OF PROJECTIVE GEOMETRY ...................21 10. CONNECTION WITH MATHEMATICAL PHYSICS

Concurrent prediction of muscle and tibiofemoral contact forces during treadmill gait.

PubMed

Guess, Trent M; Stylianou, Antonis P; Kia, Mohammad

2014-02-01

Detailed knowledge of knee kinematics and dynamic loading is essential for improving the design and outcomes of surgical procedures, tissue engineering applications, prosthetics design, and rehabilitation. This study used publicly available data provided by the "Grand Challenge Competition to Predict in-vivo Knee Loads" for the 2013 American Society of Mechanical Engineers Summer Bioengineering Conference (Fregly et al., 2012, "Grand Challenge Competition to Predict in vivo Knee Loads," J. Orthop. Res., 30, pp. 503-513) to develop a full body, musculoskeletal model with subject specific right leg geometries that can concurrently predict muscle forces, ligament forces, and knee and ground contact forces. The model includes representation of foot/floor interactions and predicted tibiofemoral joint loads were compared to measured tibial loads for two different cycles of treadmill gait. The model used anthropometric data (height and weight) to scale the joint center locations and mass properties of a generic model and then used subject bone geometries to more accurately position the hip and ankle. The musculoskeletal model included 44 muscles on the right leg, and subject specific geometries were used to create a 12 degrees-of-freedom anatomical right knee that included both patellofemoral and tibiofemoral articulations. Tibiofemoral motion was constrained by deformable contacts defined between the tibial insert and femoral component geometries and by ligaments. Patellofemoral motion was constrained by contact between the patellar button and femoral component geometries and the patellar tendon. Shoe geometries were added to the feet, and shoe motion was constrained by contact between three shoe segments per foot and the treadmill surface. Six-axis springs constrained motion between the feet and shoe segments. Experimental motion capture data provided input to an inverse kinematics stage, and the final forward dynamics simulations tracked joint angle errors for the left leg and upper body and tracked muscle length errors for the right leg. The one cycle RMS errors between the predicted and measured tibia contact were 178 N and 168 N for the medial and lateral sides for the first gait cycle and 209 N and 228 N for the medial and lateral sides for the faster second gait cycle. One cycle RMS errors between predicted and measured ground reaction forces were 12 N, 13 N, and 65 N in the anterior-posterior, medial-lateral, and vertical directions for the first gait cycle and 43 N, 15 N, and 96 N in the anterior-posterior, medial-lateral, and vertical directions for the second gait cycle.

Computational Approaches to Image Understanding.

DTIC Science & Technology

1981-10-01

represnting points, edges, surfaces, and volumes to facilitate display. The geometry or perspective and parailcl (or orthographic) projection has...of making the image forming process explicit. This in turn leads to a concern with geometry , such as the properties f the gradient, stereographic, and...dual spaces. Combining geometry and smoothness leads naturally to multi-variate vector analysis, and to differential geometry . For the most part, a

Investigation of the Effect of Tool Edge Geometry upon Cutting Variables, Tool Wear and Burr Formation Using Finite Element Simulation — A Progress Report

NASA Astrophysics Data System (ADS)

Sartkulvanich, Partchapol; Al-Zkeri, Ibrahim; Yen, Yung-Chang; Altan, Taylan

2004-06-01

This paper summarizes some of the progress made on FEM simulations of metal cutting processes conducted at the Engineering Research Center (ERC/NSM). Presented research focuses on the performance of various cutting edge geometries (hone and chamfer edges) for different tool materials and specifically on: 1) the effect of round and chamfer edge geometries on the cutting variables in machining carbon steels and 2) the effect of the edge hone size upon the flank wear and burr formation behavior in face milling of A356-T6 aluminum alloy. In the second task, an innovative design of edge preparation with varying hone size around the tool nose is also explored using FEM. In order to model three-dimensional conventional turning and face milling with two-dimensional orthogonal cutting simulations, 2D simulation cross-sections consisting of the cutting speed direction and chip flow direction are selected at different locations along the tool nose radius. Then the geometries of the hone and chamfer edges and their associated tool angles as well as uncut chip thickness are determined on these planes and employed in cutting simulations. The chip flow direction on the tool rake face are obtained by examining the wear grooves on the experimental inserts or estimated by using Oxley's approximation theory of oblique cutting. Simulation results are compared with the available experimental results (e.g. cutting forces) both qualitatively and quantitatively.