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At least 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Block algebra in two-component BKP and D type Drinfeld-Sokolov hierarchies

We construct generalized additional symmetries of a two-component BKP hierarchy defined by two pseudo-differential Lax operators. These additional symmetry flows form a Block type algebra with some modified (or additional) terms because of a B type reduction condition of this integrable hierarchy. Further we show that the D type Drinfeld-Sokolov hierarchy, which is a reduction of the two-component BKP hierarchy, possess a complete Block type additional symmetry algebra. That D type Drinfeld-Sokolov hierarchy has a similar algebraic structure as the bigraded Toda hierarchy which is a differential-discrete integrable system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Multi-component symmetry-projected approach for molecular ground state correlations

The symmetry-projected Hartree–Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a multi-component, systematically improvable approach, that accounts for all ground state correlations. Our approach is based on linear combinations of symmetry-projected configurations built out of a set of non-orthogonal, variationally optimized determinants. The resulting wavefunction preserves the symmetries of the original Hamiltonian even though it is written as a superposition of deformed (broken-symmetry) determinants. We show how short expansions of this kind can provide a very accurate description of the electronic structure of simple chemical systems such as the nitrogen and the water molecules, along the entire dissociation profile. In addition, we apply this multi-component symmetry-projected approach to provide an accurate interconversion profile among the peroxo and bis(μ-oxo) forms of [Cu{sub 2}O{sub 2}]{sup 2+}, comparable to other state-of-the-art quantum chemical methods.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Communication: Four-component density matrix renormalization group

We present the first implementation of the relativistic quantum chemical two- and four-component density matrix renormalization group algorithm that includes a variational description of scalar-relativistic effects and spin–orbit coupling. Numerical results based on the four-component Dirac–Coulomb Hamiltonian are presented for the standard reference molecule for correlated relativistic benchmarks: thallium hydride.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Matrix phased arrays for the inspection of CFRP-components

Lightweight components are increasingly used in different industrial sectors such as transportation, energy generation and automotive. This growing field includes different types of CFRP-structures, hybrid materials and glued components showing - compared to their pure metallic counterparts- a significant more complicated structure in terms of internal interfaces and anisotropy of material parameters. In this work we present the use of matrix phased array to increase the amount of obtained information to enhance the inspection quality. We used different types of carbon materials such as 6 mm thick uni- and bidirectional prepreg specimens containing impact damages. The latter were introduced with different energy levels ranging from 1.3 to 7.2 J. By scanning a 2.25 MHz matrix array with 6 × 10 elements above the prepreg surface and using different angels of incidence a complete 3D-image was generated which allows the detection of defects as small as 1mm in a depth of 4 mm. A comparison with conventional approaches show that the signal-to-noise ratio can be highly increased. This enables us to visualize the region of damage within the impact zone, clearly showing the cone-like damage distribution along increasing material depth. The detection quality allows the estimation of the opening angles of the cone shaped damage, which can be used for further evaluation and quantitation of energy dependent impact damages.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Application of a multi-beam vibrometer on industrial components

Laser Doppler vibrometry is a well proven tool for the non-contact measurement of vibration. The scanning of several measurement points allows to visualize the deflection shape of the component, ideally a 3D-operating deflection shape, if a 3-D scanner is applied. Measuring the points sequentially, however, requires stationary behavior during the measurement time. This cannot be guaranteed for many real objects. Therefore, a multipoint laser Doppler vibrometer has been developed by Polytec and the University of Stuttgart with Bosch as industrial partner. A short description of the measurement system is given. Applications for the parallel measurement of the vibration of several points are shown for non-stationary vibrating Bosch components such as power-tools or valves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Three-component gyrotropic metamaterial

All of the proposed ever since designs of metamaterials are characterized by ever-increasing sophistication of fabrication methods. Here, a comparatively simple recipe for the fabrication of a metamaterial, which is both gyrotropic and of the simultaneously negative permittivity and permeability, is proposed. The idea is to make a mixture of three ingredients, where one of them would be responsible for the negativity of μ, while the other two would be responsible for the negativity of ε. The first component of the mixture is the “swarm” of single-domain ferromagnetic nano-particles, immersed in a mixture of other two, silver and mercury cadmium telluride. By carrying out the computer simulations, the domains of gyromagnetic metamaterial exist, relative to all parameters characterizing the model, that is, the temperature, external magnetic field, parameters of nano-particles, and the fraction of cadmium in Hg{sub 1−x}Cd{sub x}Te-compound as well as relative concentrations of the mixture components are established.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Critical point of gas-liquid type phase transition and phase equilibrium functions in developed two-component plasma model

A two-component plasma model, which we called a “shelf Coulomb” model has been developed in this work. A Monte Carlo study has been undertaken to calculate equations of state, pair distribution functions, internal energies, and other thermodynamics properties. A canonical NVT ensemble with periodic boundary conditions was used. The motivation behind the model is also discussed in this work. The “shelf Coulomb” model can be compared to classical two-component (electron-proton) model where charges with zero size interact via a classical Coulomb law. With important difference for interaction of opposite charges: electrons and protons interact via the Coulomb law for large distances between particles, while interaction potential is cut off on small distances. The cut off distance is defined by an arbitrary ε parameter, which depends on system temperature. All the thermodynamics properties of the model depend on dimensionless parameters ε and γ = βe{sup 2}n{sup 1/3} (where β = 1/k{sub B}T, n is the particle's density, k{sub B} is the Boltzmann constant, and T is the temperature) only. In addition, it has been shown that the virial theorem works in this model. All the calculations were carried over a wide range of dimensionless ε and γ parameters in order to find the phase transition region, critical point, spinodal, and binodal lines of a model system. The system is observed to undergo a first order gas-liquid type phase transition with the critical point being in the vicinity of ε{sub crit}≈13(T{sub crit}{sup *}≈0.076),γ{sub crit}≈1.8(v{sub crit}{sup *}≈0.17),P{sub crit}{sup *}≈0.39, where specific volume v* = 1/γ{sup 3} and reduced temperature T{sup *} = ε{sup −1}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition

We develop a physically-motivated assignment of symmetry adapted perturbation theory for intermolecular interactions (SAPT) into atom-pairwise contributions (the A-SAPT partition). The basic precept of A-SAPT is that the many-body interaction energy components are computed normally under the formalism of SAPT, following which a spatially-localized two-body quasiparticle interaction is extracted from the many-body interaction terms. For electrostatics and induction source terms, the relevant quasiparticles are atoms, which are obtained in this work through the iterative stockholder analysis (ISA) procedure. For the exchange, induction response, and dispersion terms, the relevant quasiparticles are local occupied orbitals, which are obtained in this work through the Pipek-Mezey procedure. The local orbital atomic charges obtained from ISA additionally allow the terms involving local orbitals to be assigned in an atom-pairwise manner. Further summation over the atoms of one or the other monomer allows for a chemically intuitive visualization of the contribution of each atom and interaction component to the overall noncovalent interaction strength. Herein, we present the intuitive development and mathematical form for A-SAPT applied in the SAPT0 approximation (the A-SAPT0 partition). We also provide an efficient series of algorithms for the computation of the A-SAPT0 partition with essentially the same computational cost as the corresponding SAPT0 decomposition. We probe the sensitivity of the A-SAPT0 partition to the ISA grid and convergence parameter, orbital localization metric, and induction coupling treatment, and recommend a set of practical choices which closes the definition of the A-SAPT0 partition. We demonstrate the utility and computational tractability of the A-SAPT0 partition in the context of side-on cation-π interactions and the intercalation of DNA by proflavine. A-SAPT0 clearly shows the key processes in these complicated noncovalent interactions, in systems with up to 220 atoms and 2845 basis functions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Radiative cooling of two-component wire-array Z-pinch plasma

Wire-array two-component Z-pinch plasmas containing Al and other elements were studied experimentally and the observations interpreted with the help of theoretical modeling. Special attention was given to achieving reproducible implosions. Cascading implosions in star wire arrays mix components during the implosion phase and implosion dynamics were not affected by changes in concentration. A reduction in Al K-shell radiation and an increase in soft x-ray radiation emission were observed in Al-W plasma with 84% concentration of Al ions compared to only-Al plasma. Plasma with 84% of Al ions has radiative properties like those of W Z-pinches. The analysis of Al K-shell x-ray spectra with a collisional-radiative atomic kinetics model shows a drop of the electron temperature from 400 eV in pure Al plasma to below 300 eV in the Al-W mix. Al-Au Z-pinches present radiation features similar to Al-W plasma. This is indicative of a similar plasma cooling effect due to the presence of a high-Z element.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Fluid description of multi-component solar partially ionized plasma

We derive self-consistent formalism for the description of multi-component partially ionized solar plasma, by means of the coupled equations for the charged and neutral components for an arbitrary number of chemical species, and the radiation field. All approximations and assumptions are carefully considered. Generalized Ohm's law is derived for the single-fluid and two-fluid formalism. Our approach is analytical with some order-of-magnitude support calculations. After general equations are developed, we particularize to some frequently considered cases as for the interaction of matter and radiation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Two-component multi-configurational second-order perturbation theory with Kramers restricted complete active space self-consistent field reference function and spin-orbit relativistic effective core potential

We report the formulation and implementation of KRCASPT2, a two-component multi-configurational second-order perturbation theory based on Kramers restricted complete active space self-consistent field (KRCASSCF) reference function, in the framework of the spin-orbit relativistic effective core potential. The zeroth-order Hamiltonian is defined as the sum of nondiagonal one-electron operators with generalized two-component Fock matrix elements as scalar factors. The Kramers symmetry within the zeroth-order Hamiltonian is maintained via the use of a state-averaged density, allowing a consistent treatment of degenerate states. The explicit expressions are derived for the matrix elements of the zeroth-order Hamiltonian as well as for the perturbation vector. The use of a fully variational reference function and nondiagonal operators in relativistic multi-configurational perturbation theory is reported for the first time. A series of initial calculations are performed on the ionization potential and excitation energies of the atoms of the 6p-block; the results display a significant improvement over those from KRCASSCF, showing a closer agreement with experimental results. Accurate atomic properties of the superheavy elements of the 7p-block are also presented, and the electronic structures of the low-lying excited states are compared with those of their lighter homologues.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

2D surface temperature measurement of plasma facing components with modulated active pyrometry

In nuclear fusion devices, such as Tore Supra, the plasma facing components (PFC) are in carbon. Such components are exposed to very high heat flux and the surface temperature measurement is mandatory for the safety of the device and also for efficient plasma scenario development. Besides this measurement is essential to evaluate these heat fluxes for a better knowledge of the physics of plasma-wall interaction, it is also required to monitor the fatigue of PFCs. Infrared system (IR) is used to manage to measure surface temperature in real time. For carbon PFCs, the emissivity is high and known (ε ~ 0.8), therefore the contribution of the reflected flux from environment and collected by the IR cameras can be neglected. However, the future tokamaks such as WEST and ITER will be equipped with PFCs in metal (W and Be/W, respectively) with low and variable emissivities (ε ~ 0.1–0.4). Consequently, the reflected flux will contribute significantly in the collected flux by IR camera. The modulated active pyrometry, using a bicolor camera, proposed in this paper allows a 2D surface temperature measurement independently of the reflected fluxes and the emissivity. Experimental results with Tungsten sample are reported and compared with simultaneous measurement performed with classical pyrometry (monochromatic and bichromatic) with and without reflective flux demonstrating the efficiency of this method for surface temperature measurement independently of the reflected flux and the emissivity.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Phosphorescence lifetimes of organic light-emitting diodes from two-component time-dependent density functional theory

“Spin-forbidden” transitions are calculated for an eight-membered set of iridium-containing candidate molecules for organic light-emitting diodes (OLEDs) using two-component time-dependent density functional theory. Phosphorescence lifetimes (obtained from averaging over relevant excitations) are compared to experimental data. Assessment of parameters like non-distorted and distorted geometric structures, density functionals, relativistic Hamiltonians, and basis sets was done by a thorough study for Ir(ppy){sub 3} focussing not only on averaged phosphorescence lifetimes, but also on the agreement of the triplet substate structure with experimental data. The most favorable methods were applied to an eight-membered test set of OLED candidate molecules; Boltzmann-averaged phosphorescence lifetimes were investigated concerning the convergence with the number of excited states and the changes when including solvent effects. Finally, a simple model for sorting out molecules with long averaged phosphorescence lifetimes is developed by visual inspection of computationally easily achievable one-component frontier orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Optimizing the fabrication process and interplay of device components of polymer solar cells using a field-based multiscale solar-cell algorithm

Both the device composition and fabrication process are well-known to crucially affect the power conversion efficiency of polymer solar cells. Major advances have recently been achieved through the development of novel device materials and inkjet printing technologies, which permit to improve their durability and performance considerably. In this work, we demonstrate the usefulness of a recently developed field-based multiscale solar-cell algorithm to investigate the influence of the material characteristics, like, e.g., electrode surfaces, polymer architectures, and impurities in the active layer, as well as post-production treatments, like, e.g., electric field alignment, on the photovoltaic performance of block-copolymer solar-cell devices. Our study reveals that a short exposition time of the polymer bulk heterojunction to the action of an external electric field can lead to a low photovoltaic performance due to an incomplete alignment process, leading to undulated or disrupted nanophases. With increasing exposition time, the nanophases align in direction to the electric field lines, resulting in an increase of the number of continuous percolation paths and, ultimately, in a reduction of the number of exciton and charge-carrier losses. Moreover, we conclude by modifying the interaction strengths between the electrode surfaces and active layer components that a too low or too high affinity of an electrode surface to one of the components can lead to defective contacts, causing a deterioration of the device performance. Finally, we infer from the study of block-copolymer nanoparticle systems that particle impurities can significantly affect the nanostructure of the polymer matrix and reduce the photovoltaic performance of the active layer. For a critical volume fraction and size of the nanoparticles, we observe a complete phase transformation of the polymer nanomorphology, leading to a drop of the internal quantum efficiency. For other particle-numbers and -sizes, we observe only a local perturbation of the nanostructure, diminishing the number of continuous percolation paths to the electrodes and, therefore, reducing the device performance. From these investigations, we conclude that our multiscale solar-cell algorithm is an effective approach to investigate the impact of device materials and post-production treatments on the photovoltaic performance of polymer solar cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

The breaks and the hidden components in the power-law spectra of synchrotron radiation of the self-consistent current structures

Widespread use of a broken-power-law description of the spectra of synchrotron emission of various plasma objects requires an analysis of origin and a proper interpretation of spectral components. We show that, for a self-consistent magnetic configuration in a collisionless plasma, these components may be angle-dependent according to an anisotropic particle momentum distribution and may have no counterparts in a particle energy distribution. That has never been studied analytically and is in contrast to a usual model of synchrotron radiation, assuming an external magnetic field and a particle ensemble with isotropic momentum distribution. We demonstrate that for the wide intervals of observation angle the power-law spectra and, in particular, the positions and number of spectral breaks may be essentially different for the cases of the self-consistent and not-self-consistent magnetic fields in current structures responsible for the synchrotron radiation of the ensembles of relativistic particles with the multi-power-law energy distributions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Spectral network based on component cells under the SOPHIA European project

In the frame of the European project SOPHIA, a spectral network based on component (also called isotypes) cells has been created. Among the members of this project, several spectral sensors based on component cells and collimating tubes, so-called spectroheliometers, were installed in the last years, allowing the collection of minute-resolution spectral data useful for CPV systems characterization across Europe. The use of spectroheliometers has been proved useful to establish the necessary spectral conditions to perform power rating of CPV modules and systems. If enough data in a given period of time is collected, ideally a year, it is possible to characterize spectrally the place where measurements are taken, in the same way that hours of annual irradiation can be estimated using a pyrheliometer.

14 SOLAR ENERGY↗
DOE OSTI2015

Note on one-fluid modeling of low-frequency Alfvénic fluctuations in a solar wind plasma with multi-ion components

A simple point of view that non-zero Alfvén ratio (residual energy) appears as a consequence of one-fluid modeling of uni-directional Alfvén waves in a solar wind plasma is presented. Since relative speeds among ions are incorporated into the one-fluid model as a pressure anisotropy, the Alfvén ratio can be finite due to the decrease in the phase velocity. It is shown that a proton beam component typically found in the solar wind plasma can contribute to generating non-zero Alfvén ratio observed in the solar wind plasma. Local equilibrium velocity distribution functions of each ion component are also discussed by using maximum entropy principle.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Twisted Landau damping rates in multi-component dusty plasmas

Keeping in view the kinetic treatment for plasma particles, the electrostatic twisted dust-acoustic (DA) and dust-ion-acoustic (DIA) waves are investigated in a collisionless unmagnetized multi-component dusty plasma, whose constituents are the electrons, singly ionized positive ions, and negatively charged massive dust particulates. With this background, the Vlasov–Poisson equations are coupled together to derive a generalized dielectric constant by utilizing the Laguerre-Gaussian perturbed distribution function and electrostatic potential in the paraxial limit. The dispersion and damping rates of twisted DA and DIA waves are analyzed with finite orbital angular momentum states in a multi-component dusty plasma. Significant modifications concerning the real wave frequencies and damping rates appeared with varying twisted dimensionless parameter and dust concentration. In particular, it is shown that dust concentration enhances the phase speed of the DIA waves in contrary to DA waves, whereas the impact of twisted parameter reduces the frequencies of both DA and DIA waves. The results should be useful for the understanding of particle transport and trapping phenomena caused by wave excitation in laboratory dusty plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗