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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Single scale cluster expansions with applications to many Boson and unbounded spin systems

We develop a cluster expansion to show exponential decay of correlations for quite general single scale spin systems, as they arise in lattice quantum field theory and discretized functional integral representations for observables of quantum statistical mechanics. We apply our results to the small field approximation to the coherent state correlation functions of the grand canonical Bose gas at negative chemical potential, constructed by Balaban et al. [Ann. Henri Poincaré 11, 151–350 (2010c)], and to N component unbounded spin systems with repulsive two body interaction and massive, possibly complex, covariance. Our cluster expansion is derived by a single application of the Brydges-Kennedy-Abdesselam-Rivasseau interpolation formula.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Beam tracking approach for single–shot retrieval of absorption, refraction, and dark-field signals with laboratory x-ray sources

We present the translation of the beam tracking approach for x-ray phase-contrast and dark-field imaging, recently demonstrated using synchrotron radiation, to a laboratory setup. A single absorbing mask is used before the sample, and a local Gaussian interpolation of the beam at the detector is used to extract absorption, refraction, and dark–field signals from a single exposure of the sample. Multiple exposures can be acquired when high resolution is needed, as shown here. A theoretical analysis of the effect of polychromaticity on the retrieved signals, and of the artifacts this might cause when existing retrieval methods are used, is also discussed.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Reliable measurement of the Seebeck coefficient of organic and inorganic materials between 260 K and 460 K

A new experimental setup for reliable measurement of the in-plane Seebeck coefficient of organic and inorganic thin films and bulk materials is reported. The system is based on the “Quasi-Static” approach and can measure the thermopower in the range of temperature between 260 K and 460 K. The system has been tested on a pure nickel bulk sample and on a thin film of commercially available PEDOT:PSS deposited by spin coating on glass. Repeatability within 1.5% for the nickel sample is demonstrated, while accuracy in the measurement of both organic and inorganic samples is guaranteed by time interpolation of data and by operating with a temperature difference over the sample of less than 1 K.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Reproducing kernel potential energy surfaces in biomolecular simulations: Nitric oxide binding to myoglobin

Multidimensional potential energy surfaces based on reproducing kernel-interpolation are employed to explore the energetics and dynamics of free and bound nitric oxide in myoglobin (Mb). Combining a force field description for the majority of degrees of freedom and the higher-accuracy representation for the NO ligand and the Fe out-of-plane motion allows for a simulation approach akin to a mixed quantum mechanics/molecular mechanics treatment. However, the kernel-representation can be evaluated at conventional force-field speed. With the explicit inclusion of the Fe-out-of-plane (Fe-oop) coordinate, the dynamics and structural equilibrium after photodissociation of the ligand are correctly described compared to experiment. Experimentally, the Fe-oop coordinate plays an important role for the ligand dynamics. This is also found here where the isomerization dynamics between the Fe–ON and Fe–NO state is significantly affected whether or not this co-ordinate is explicitly included. Although the Fe–ON conformation is metastable when considering only the bound {sup 2}A state, it may disappear once the {sup 4}A state is included. This explains the absence of the Fe–ON state in previous experimental investigations of MbNO.

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

The development of laser-plasma interaction program LAP3D on thousands of processors

Modeling laser-plasma interaction (LPI) processes in real-size experiments scale is recognized as a challenging task. For explorering the influence of various instabilities in LPI processes, a three-dimensional laser and plasma code (LAP3D) has been developed, which includes filamentation, stimulated Brillouin backscattering (SBS), stimulated Raman backscattering (SRS), non-local heat transport and plasmas flow computation modules. In this program, a second-order upwind scheme is applied to solve the plasma equations which are represented by an Euler fluid model. Operator splitting method is used for solving the equations of the light wave propagation, where the Fast Fourier translation (FFT) is applied to compute the diffraction operator and the coordinate translations is used to solve the acoustic wave equation. The coupled terms of the different physics processes are computed by the second-order interpolations algorithm. In order to simulate the LPI processes in massively parallel computers well, several parallel techniques are used, such as the coupled parallel algorithm of FFT and fluid numerical computation, the load balance algorithm, and the data transfer algorithm. Now the phenomena of filamentation, SBS and SRS have been studied in low-density plasma successfully with LAP3D. Scalability of the program is demonstrated with a parallel efficiency above 50% on about ten thousand of processors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Helicon modes in uniform plasmas. III. Angular momentum

Helicons are electromagnetic waves with helical phase fronts propagating in the whistler mode in magnetized plasmas and solids. They have similar properties to electromagnetic waves with angular momentum in free space. Helicons are circularly polarized waves carrying spin angular momentum and orbital angular momentum due to their propagation around the ambient magnetic field B{sub 0}. These properties have not been considered in the community of researchers working on helicon plasma sources, but are the topic of the present work. The present work focuses on the field topology of helicons in unbounded plasmas, not on helicon source physics. Helicons are excited in a large uniform laboratory plasma with a magnetic loop antenna whose dipole axis is aligned along or across B{sub 0}. The wave fields are measured in orthogonal planes and extended to three dimensions (3D) by interpolation. Since density and B{sub 0} are uniform, small amplitude waves from loops at different locations can be superimposed to generate complex antenna patterns. With a circular array of phase shifted loops, whistler modes with angular and axial wave propagation, i.e., helicons, are generated. Without boundaries radial propagation also arises. The azimuthal mode number m can be positive or negative while the field polarization remains right-hand circular. The conservation of energy and momentum implies that these field quantities are transferred to matter which causes damping or reflection. Wave-particle interactions with fast electrons are possible by Doppler shifted resonances. The transverse Doppler shift is demonstrated. Wave-wave interactions are also shown by showing collisions between different helicons. Whistler turbulence does not always have to be created by nonlinear wave-interactions but can also be a linear superposition of waves from random sources. In helicon collisions, the linear and/or orbital angular momenta can be canceled, which results in a great variety of field topologies. The work will be contrasted to the research on helicon plasma sources.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Experimental and computing strategies in advanced material characterization problems

The mechanical characterization of materials relies more and more often on sophisticated experimental methods that permit to acquire a large amount of data and, contemporarily, to reduce the invasiveness of the tests. This evolution accompanies the growing demand of non-destructive diagnostic tools that assess the safety level of components in use in structures and infrastructures, for instance in the strategic energy sector. Advanced material systems and properties that are not amenable to traditional techniques, for instance thin layered structures and their adhesion on the relevant substrates, can be also characterized by means of combined experimental-numerical tools elaborating data acquired by full-field measurement techniques. In this context, parameter identification procedures involve the repeated simulation of the laboratory or in situ tests by sophisticated and usually expensive non-linear analyses while, in some situation, reliable and accurate results would be required in real time. The effectiveness and the filtering capabilities of reduced models based on decomposition and interpolation techniques can be profitably used to meet these conflicting requirements. This communication intends to summarize some results recently achieved in this field by the author and her co-workers. The aim is to foster further interaction between engineering and mathematical communities.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A closed-loop phase-locked interferometer for wide bandwidth position sensing

This article describes a position sensitive interferometer with closed-loop control of the reference mirror. A calibrated nanopositioner is used to lock the interferometer phase to the most sensitive point in the interferogram. In this configuration, large low-frequency movements of the sensor mirror can be detected from the control signal applied to the nanopositioner and high-frequency short-range signals can be measured directly from the photodiode. It is demonstrated that these two signals are complementary and can be summed to find the total displacement. The resulting interferometer has a number of desirable characteristics: it is optically simple, does not require polarization or modulation to detect the direction of motion, does not require fringe-counting or interpolation electronics, and has a bandwidth equal to that of the photodiode. Experimental results demonstrate the frequency response analysis of a high-speed positioning stage. The proposed instrument is ideal for measuring the frequency response of nanopositioners, electro-optical components, MEMs devices, ultrasonic devices, and sensors such as surface acoustic wave detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Cold and ultracold dynamics of the barrierless D{sup +} + H{sub 2} reaction: Quantum reactive calculations for ∼R{sup −4} long range interaction potentials

Quantum reactive and elastic cross sections and rate coefficients have been calculated for D{sup +} + H{sub 2} (v = 0, j = 0) collisions in the energy range from 10{sup −8} K (deep ultracold regime), where only one partial wave is open, to 150 K (Langevin regime) where many of them contribute. In systems involving ions, the ∼R{sup −4} behavior extends the interaction up to extremely long distances, requiring a special treatment. To this purpose, we have used a modified version of the hyperspherical quantum reactive scattering method, which allows the propagations up to distances of 10{sup 5} a{sub 0} needed to converge the elastic cross sections. Interpolation procedures are also proposed which may reduce the cost of exact dynamical calculations at such low energies. Calculations have been carried out on the PES by Velilla et al. [J. Chem. Phys. 129, 084307 (2008)] which accurately reproduces the long range interactions. Results on its prequel, the PES by Aguado et al. [J. Chem. Phys. 112, 1240 (2000)], are also shown in order to emphasize the significance of the inclusion of the long range interactions. The calculated reaction rate coefficient changes less than one order of magnitude in a collision energy range of ten orders of magnitude, and it is found in very good agreement with the available experimental data in the region where they exist (10-100 K). State-to-state reaction probabilities are also provided which show that for each partial wave, the distribution of HD final states remains essentially constant below 1 K.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Complete-active-space second-order perturbation theory (CASPT2//CASSCF) study of the dissociative electron attachment in canonical DNA nucleobases caused by low-energy electrons (0-3 eV)

Low-energy (0-3 eV) ballistic electrons originated during the irradiation of biological material can interact with DNA/RNA nucleobases yielding transient-anion species which undergo decompositions. Since the discovery that these reactions can eventually lead to strand breaking of the DNA chains, great efforts have been dedicated to their study. The main fragmentation at the 0-3 eV energy range is the ejection of a hydrogen atom from the specific nitrogen positions. In the present study, the methodological approach introduced in a previous work on uracil [I. González-Ramírez et al., J. Chem. Theory Comput. 8, 2769-2776 (2012)] is employed to study the DNA canonical nucleobases fragmentations of N–H bonds induced by low-energy electrons. The approach is based on minimum energy path and linear interpolation of internal coordinates computations along the N–H dissociation channels carried out at the complete-active-space self-consistent field//complete-active-space second-order perturbation theory level. On the basis of the calculated theoretical quantities, new assignations for the adenine and cytosine anion yield curves are provided. In addition, the π{sub 1}{sup −} and π{sub 2}{sup −} states of the pyrimidine nucleobases are expected to produce the temporary anions at electron energies close to 1 and 2 eV, respectively. Finally, the present theoretical results do not allow to discard neither the dipole-bound nor the valence-bound mechanisms in the range of energies explored, suggesting that both possibilities may coexist in the experiments carried out with the isolated nucleobases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Scattering study of the Ne + NeH{sup +}(v{sub 0} = 0, j{sub 0} = 0) → NeH{sup +} + Ne reaction on an ab initio based analytical potential energy surface

Initial state selected dynamics of the Ne + NeH{sup +}(v{sub 0} = 0, j{sub 0} = 0) → NeH{sup +} + Ne reaction is investigated by quantum and statistical quantum mechanical (SQM) methods on the ground electronic state. The three-body ab initio energies on a set of suitably chosen grid points have been computed at CCSD(T)/aug-cc-PVQZ level and analytically fitted. The fitting of the diatomic potentials, computed at the same level of theory, is performed by spline interpolation. A collinear [NeHNe]{sup +} structure lying 0.72 eV below the Ne + NeH{sup +} asymptote is found to be the most stable geometry for this system. Energies of low lying vibrational states have been computed for this stable complex. Reaction probabilities obtained from quantum calculations exhibit dense oscillatory structures, particularly in the low energy region and these get partially washed out in the integral cross section results. SQM predictions are devoid of oscillatory structures and remain close to 0.5 after the rise at the threshold thus giving a crude average description of the quantum probabilities. Statistical cross sections and rate constants are nevertheless in sufficiently good agreement with the quantum results to suggest an important role of a complex-forming dynamics for the title reaction.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

The geostatistical approach for structural and stratigraphic framework analysis of offshore NW Bonaparte Basin, Australia

Geostatistics or statistical approach is based on the studies of temporal and spatial trend, which depend upon spatial relationships to model known information of variable(s) at unsampled locations. The statistical technique known as kriging was used for petrophycial and facies analysis, which help to assume spatial relationship to model the geological continuity between the known data and the unknown to produce a single best guess of the unknown. Kriging is also known as optimal interpolation technique, which facilitate to generate best linear unbiased estimation of each horizon. The idea is to construct a numerical model of the lithofacies and rock properties that honor available data and further integrate with interpreting seismic sections, techtonostratigraphy chart with sea level curve (short term) and regional tectonics of the study area to find the structural and stratigraphic growth history of the NW Bonaparte Basin. By using kriging technique the models were built which help to estimate different parameters like horizons, facies, and porosities in the study area. The variograms were used to determine for identification of spatial relationship between data which help to find the depositional history of the North West (NW) Bonaparte Basin.

58 GEOSCIENCES↗
DOE OSTI2016

Particle-in-cell simulations of multi-MeV pulsed X-ray induced air plasmas at low pressures

A full kinetic modelling of the charge particles dynamics generated upon the irradiation of an air-filled cavity by a multi-MeV pulsed x-ray is performed. From the calculated radiative source generated by the ASTERIX generator, we calculated the electromagnetic fields generated by x-ray induced air plasmas in a metallic cavity at different pressures. Simulations are carried out based on a Particle-In-Cell interpolation method which uses 3D Maxwell-Vlasov calculations of the constitutive charged species densities of air plasmas at different pressures at equilibrium. The resulting electromagnetic fields within the cavity are calculated for different electron densities up to 4 × 10{sup 10 }cm{sup −3}. For each air pressure, we show electronic plasma waves formation followed by Landau damping. As electron density increases, the calculations exhibit space-charged neutralization and return current formation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Time-frequency energy density precipitation method for time-of-flight extraction of narrowband Lamb wave detection signals

The time-of-flight of the Lamb wave provides an important basis for defect evaluation in metal plates and is the input signal for Lamb wave tomographic imaging. However, the time-of-flight can be difficult to acquire because of the Lamb wave dispersion characteristics. This work proposes a time-frequency energy density precipitation method to accurately extract the time-of-flight of narrowband Lamb wave detection signals in metal plates. In the proposed method, a discrete short-time Fourier transform is performed on the narrowband Lamb wave detection signals to obtain the corresponding discrete time-frequency energy density distribution. The energy density values at the center frequency for all discrete time points are then calculated by linear interpolation. Next, the time-domain energy density curve focused on that center frequency is precipitated by least squares fitting of the calculated energy density values. Finally, the peak times of the energy density curve obtained relative to the initial pulse signal are extracted as the time-of-flight for the narrowband Lamb wave detection signals. An experimental platform is established for time-of-flight extraction of narrowband Lamb wave detection signals, and sensitivity analysis of the proposed time-frequency energy density precipitation method is performed in terms of propagation distance, dispersion characteristics, center frequency, and plate thickness. For comparison, the widely used Hilbert–Huang transform method is also implemented for time-of-flight extraction. The results show that the time-frequency energy density precipitation method can accurately extract the time-of-flight with relative error of <1% and thus can act as a universal time-of-flight extraction method for narrowband Lamb wave detection signals.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Study of plasma equilibrium in toroidal fusion devices using mesh-free numerical calculation method

Plasma confinement using external magnetic field is one of the successful ways leading to the controlled nuclear fusion. Development and validation of the solution process for plasma equilibrium in the experimental toroidal fusion devices is the main subject of this work. Solution of the nonlinear 2D stationary problem as posed by the Grad-Shafranov equation gives quantitative information about plasma equilibrium inside the vacuum chamber of hot fusion devices. This study suggests solving plasma equilibrium equation which is essential in toroidal nuclear fusion devices, using a mesh-free method in a condition that the plasma boundary is unknown. The Grad-Shafranov equation has been solved numerically by the point interpolation collocation mesh-free method. Important features of this approach include truly mesh free, simple mathematical relationships between points and acceptable precision in comparison with the parametric results. The calculation process has been done by using the regular and irregular nodal distribution and support domains with different points. The relative error between numerical and analytical solution is discussed for several test examples such as small size Damavand tokamak, ITER-like equilibrium, NSTX-like equilibrium, and typical Spheromak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Kinetic particle simulations in a global toroidal geometry

The gyrokinetic toroidal code has been upgraded for global simulations by coupling the core and scrape-off layer regions across the separatrix with field-aligned particle-grid interpolations. A fully kinetic particle pusher for high frequency waves (ion cyclotron frequency and beyond) and a guiding center pusher for low frequency waves have been implemented using cylindrical coordinates in a global toroidal geometry. The two integrators correctly capture the particle orbits and agree well with each other, conserving energy and canonical angular momentum. As a verification and application of this new capability, ion guiding center simulations have been carried out to study ion orbit losses at the edge of the DIII-D tokamak for single null magnetic separatrix discharges. The ion loss conditions are examined as a function of the pitch angle for cases without and with a radial electric field. We report the simulations show good agreement with past theoretical results and with the experimentally observed feature in which high energy ions flow out along the ion drift orbits and then hit the divertor plates. A measure of the ion direct orbit loss fraction shows that the loss fraction increases with the ion energy for DIII-D in the initial velocity space. Finally, as a further verification of the capability of the new code, self-consistent simulations of zonal flows in the core region of the DIII-D tokamak were carried out. All DIII-D simulations were performed in the absence of turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Predicting metal–metal interactions. II. Accelerating generalized schemes through physical insights

Operando-computational frameworks that integrate descriptors for catalyst stability within catalyst screening paradigms enable predictions of rates and selectivity on chemically faithful representations of nanoparticles under reaction conditions. These catalyst stability descriptors can be efficiently predicted by density functional theory (DFT)-based models. The alloy stability model, for example, predicts the stability of metal atoms in nanoparticles with site-by-site resolution. In this work, we use physical insights to present accelerated approaches of parameterizing this recently introduced alloy-stability model. These accelerated approaches meld quadratic functions for the energy of metal atoms in terms of the coordination number with linear correlations between model parameters and the cohesive energies of bulk metals. By interpolating across both the coordination number and chemical space, these accelerated approaches shrink the training set size for 12 fcc p- and d-block metals from 204 to as few as 24 DFT calculated total energies without sacrificing the accuracy of our model. We validate the accelerated approaches by predicting adsorption energies of metal atoms on extended surfaces and 147 atom cuboctahedral nanoparticles with mean absolute errors of 0.10 eV and 0.24 eV, respectively. This efficiency boost will enable a rapid and exhaustive exploration of the vast material space of transition metal alloys for catalytic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A simple generalization of the energy gap law for nonradiative processes

For more than 50 years, an elegant energy gap (EG) law developed by Englman and Jortner [Mol. Phys. 18, 145 (1970)] has served as a key theory to understand and model the nearly exponential dependence of nonradiative transition rates on the difference of energy between the initial and final states. This work revisits the theory, clarifies the key assumptions involved in the rate expression, and provides a generalization for the cases where the effects of temperature dependence and low-frequency modes cannot be ignored. For a specific example where the low-frequency vibrational and/or solvation responses can be modeled as an Ohmic spectral density, a simple generalization of the EG law is provided. Test calculations demonstrate that this generalized EG law brings significant improvement over the original EG law. Both the original and generalized EG laws are also compared with the stationary phase approximations developed for electron transfer theory, which suggests the possibility of a simple interpolation formula valid for any value of EG.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗