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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 1,729 records · Page 96
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DOE OSTI2014

Intra- and intermolecular effects on the Compton profile of the ionic liquid 1,3-dimethylimidazolium chloride

We present a comprehensive simulation study on the solid-liquid phase transition of the ionic liquid 1,3-dimethylimidazolium chloride in terms of the changes in the atomic structure and their effect on the Compton profile. The structures were obtained by using ab initio molecular dynamics simulations. Chosen radial distribution functions of the liquid structure are presented and found generally to be in good agreement with previous ab initio molecular dynamics and neutron scattering studies. The main contributions to the predicted difference Compton profile are found to arise from intermolecular changes in the phase transition. This prediction can be used for interpreting future experiments.

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

On variational definition of quantum entropy

Entropy of distribution P can be defined in at least three different ways: 1) as the expectation of the Kullback-Leibler (KL) divergence of P from elementary δ-measures (in this case, it is interpreted as expected surprise); 2) as a negative KL-divergence of some reference measure ν from the probability measure P; 3) as the supremum of Shannon’s mutual information taken over all channels such that P is the output probability, in which case it is dual of some transportation problem. In classical (i.e. commutative) probability, all three definitions lead to the same quantity, providing only different interpretations of entropy. In non-commutative (i.e. quantum) probability, however, these definitions are not equivalent. In particular, the third definition, where the supremum is taken over all entanglements of two quantum systems with P being the output state, leads to the quantity that can be twice the von Neumann entropy. It was proposed originally by V. Belavkin and Ohya [1] and called the proper quantum entropy, because it allows one to define quantum conditional entropy that is always non-negative. Here we extend these ideas to define also quantum counterpart of proper cross-entropy and cross-information. We also show inequality for the values of classical and quantum information.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Anomalous fast ion losses at high β on the tokamak fusion test reactor

This paper describes experiments carried out on the Tokamak Fusion Test Reactor (TFTR) [R. J. Hawryluk et al., Plasma Phys. Controlled Fusion 33, 1509 (1991)] to investigate the dependence of β-limiting disruption characteristics on toroidal field strength. The hard disruptions found at the β-limit in high field plasmas were not found at low field, even for β's 50% higher than the empirical β-limit of β{sub n} ≈ 2 at high field. Comparisons of experimentally measured β's to TRANSP simulations suggest anomalous loss of up to half of the beam fast ions in the highest β, low field shots. The anomalous transport responsible for the fast ion losses may at the same time broaden the pressure profile. Toroidal Alfvén eigenmodes, fishbone instabilities, and Geodesic Acoustic Modes are investigated as possible causes of the enhanced losses. Here, we present the first observations of high frequency fishbones [F. Zonca et al., Nucl. Fusion 49, 085009 (2009)] on TFTR. The interpretation of Axi-symmetric Beam-driven Modes as Geodesic Acoustic Modes and their possible correlation with transport barrier formation are also presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Looking for Auger signatures in III-nitride light emitters: A full-band Monte Carlo perspective

Recent experiments of electron emission spectroscopy (EES) on III-nitride light-emitting diodes (LEDs) have shown a correlation between droop onset and hot electron emission at the cesiated surface of the LED p-cap. The observed hot electrons have been interpreted as a direct signature of Auger recombination in the LED active region, as highly energetic Auger-excited electrons would be collected in long-lived satellite valleys of the conduction band so that they would not decay on their journey to the surface across the highly doped p-contact layer. We discuss this interpretation by using a full-band Monte Carlo model based on first-principles electronic structure and lattice dynamics calculations. The results of our analysis suggest that Auger-excited electrons cannot be unambiguously detected in the LED structures used in the EES experiments. Additional experimental and simulative work are necessary to unravel the complex physics of GaN cesiated surfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Delineating Bukit Bunuh impact crater boundary by geophysical and geotechnical investigation

Evidences of crater morphology and shock metamorphism in Bukit Bunuh, Lenggong, Malaysia were found during the archaeological research conducted by the Centre for Global Archaeological Research Malaysia, Universiti Sains Malaysia. In order to register Bukit Bunuh as one of the world meteorite impact site, detailed studies are needed to verify the boundary of the crater accordingly. Geophysical study was conducted utilising the seismic refraction and 2-D electrical resistivity method. Seismic refraction survey was done using ABEM MK8 24 channel seismograph with 14Hz geophones and 40kg weight drop while 2-D electrical resistivity survey was performed using ABEM SAS4000 Terrameter and ES10-64C electrode selector with pole-dipole array. Bedrock depths were digitized from the sections obtained. The produced bedrock topography map shows that there is low bedrock level circulated by high elevated bedrock and interpreted as crater and rim respectively with diameter approximately 8km. There are also few spots of high elevated bedrock appear at the centre of the crater which interpreted as rebounds zone. Generally, the research area is divided into two layers where the first layer with velocity 400-1100 m/s and resistivity value of 10-800 Om predominantly consists of alluvium mix with gravel and boulders. Second layer represents granitic bedrock with depth of 5-50m having velocity >2100 m/s and resistivity value of >1500 Om. This research is strengthen by good correlation between geophysical data and geotechnical borehole records executed inside and outside of the crater, on the rim, as well as at the rebound area.

58 GEOSCIENCES↗
DOE OSTI2015

Impact of environmentally induced fluctuations on quantum mechanically mixed electronic and vibrational pigment states in photosynthetic energy transfer and 2D electronic spectra

Recently, nuclear vibrational contribution signatures in two-dimensional (2D) electronic spectroscopy have attracted considerable interest, in particular as regards interpretation of the oscillatory transients observed in light-harvesting complexes. These transients have dephasing times that persist for much longer than theoretically predicted electronic coherence lifetime. As a plausible explanation for this long-lived spectral beating in 2D electronic spectra, quantum-mechanically mixed electronic and vibrational states (vibronic excitons) were proposed by Christensson et al. [J. Phys. Chem. B 116, 7449 (2012)] and have since been explored. In this work, we address a dimer which produces little beating of electronic origin in the absence of vibronic contributions, and examine the impact of protein-induced fluctuations upon electronic-vibrational quantum mixtures by calculating the electronic energy transfer dynamics and 2D electronic spectra in a numerically accurate manner. It is found that, at cryogenic temperatures, the electronic-vibrational quantum mixtures are rather robust, even under the influence of the fluctuations and despite the small Huang-Rhys factors of the Franck-Condon active vibrational modes. This results in long-lasting beating behavior of vibrational origin in the 2D electronic spectra. At physiological temperatures, however, the fluctuations eradicate the mixing, and hence, the beating in the 2D spectra disappears. Further, it is demonstrated that such electronic-vibrational quantum mixtures do not necessarily play a significant role in electronic energy transfer dynamics, despite contributing to the enhancement of long-lived quantum beating in 2D electronic spectra, contrary to speculations in recent publications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Meso-scale magnetic signatures for nuclear reactor steel irradiation embrittlement monitoring

Verifying the structural integrity of passive components in light water and advanced reactors will be necessary to ensure safe, long-term operations of the existing U.S. nuclear fleet. This objective can be achieved through nondestructive condition monitoring techniques, which can be integrated with plant operations to quantify the “state of health” of structural materials in real-time. While nondestructive methods for monitoring many classes of degradation (such as fatigue or stress corrosion cracking) are relatively advanced, this is not the case for degradation caused by irradiation. The development of nondestructive evaluation technologies for these types of degradation will require advanced materials characterization techniques and tools that enable comprehensive understanding of nuclear reactor material microstructural and behavioral changes under extreme operating environments. Irradiation-induced degradation of reactor steels causes changes in their microstructure that impacts their micro-magnetic properties. In this paper, we describe preliminary results of integrating advanced material characterization techniques with meso-scale computational models. In the future, this will help to provide an interpretive understanding of the state of degradation in structural materials. Microstructural data are presented from monocrystalline Fe and are correlated with variable-field magnetic force microscopy and micro-magnetic measurements. Ongoing research is focused on extending the measurements and models on thin films to gain insights into the structural state of irradiated materials and the resulting impact on magnetic properties. Preliminary conclusions from these correlations are presented, and next steps described.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

On the thermal stability of physical vapor deposited oxide-hardened nanocrystalline gold thin films

We describe a correlation between electrical resistivity and grain size for PVD synthesized polycrystalline oxide-hardened metal-matrix thin films in oxide-dilute (<5 vol. % oxide phase) compositions. The correlation is based on the Mayadas-Shatzkes (M-S) electron scattering model, predictive of grain size evolution as a function of composition in the oxide-dilute regime for 2 μm thick Au-ZnO films. We describe a technique to investigate grain boundary (GB) mobility and the thermal stability of GBs based on in situ electrical resistivity measurements during annealing experiments, interpreted using a combination of the M-S model and the Michels et al. model describing solute drag stabilized grain growth kinetics. Using this technique, activation energy and pre-exponential Arrhenius parameter values of E{sub a} = 21.6 kJ/mol and A{sub o} = 2.3 × 10{sup −17} m{sup 2}/s for Au-1 vol. % ZnO and E{sub a} = 12.7 kJ/mol and A{sub o} = 3.1 × 10{sup −18} m{sup 2}/s for Au-2 vol. % ZnO were determined. In the oxide-dilute regime, the grain size reduction of the Au matrix yielded a maximum hardness of 2.6 GPa for 5 vol. % ZnO. A combined model including percolation behavior and grain refinement is presented that accurately describes the composition dependent change in electrical resistivity throughout the entire composition range for Au-ZnO thin films. The proposed correlations are supported by microstructural characterization using transmission electron microscopy and electron diffraction mapping for grain size determination.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Frequency non-degenerate sequential excitation of the impurity trapped exciton in strontium fluoride crystals doped with ytterbium

We model the dynamic behaviour observed for impurity-trapped excitons in SrF{sub 2}:Yb{sup 2+} using transient photoluminescence enhancement induced via a two-frequency, sequential excitation process employing an UV optical parametric amplifier synchronized to an IR free electron laser (FEL). We observe sharp transitions interpreted as a change of state of the localized hole and broad bands interpreted as a change of state of the delocalized electron. Our modeling indicates that the 4f crystal-field interaction is 25% smaller than in CaF{sub 2}. The photoluminescence enhancement transients are analyzed across a range of excitation frequencies using a system of rate equations. The temporal behavior is explained in terms of intra-excitonic relaxation, local lattice heating by the FEL, and liberation of electrons from trap states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Laser-to-hot-electron conversion limitations in relativistic laser matter interactions due to multi-picosecond dynamics

High-energy short-pulse lasers are pushing the limits of plasma-based particle acceleration, x-ray generation, and high-harmonic generation by creating strong electromagnetic fields at the laser focus where electrons are being accelerated to relativistic velocities. Understanding the relativistic electron dynamics is key for an accurate interpretation of measurements. We present a unified and self-consistent modeling approach in quantitative agreement with measurements and differing trends across multiple target types acquired from two separate laser systems, which differ only in their nanosecond to picosecond-scale rising edge. Insights from high-fidelity modeling of laser-plasma interaction demonstrate that the ps-scale, orders of magnitude weaker rising edge of the main pulse measurably alters target evolution and relativistic electron generation compared to idealized pulse shapes. This can lead for instance to the experimentally observed difference between 45 MeV and 75 MeV maximum energy protons for two nominally identical laser shots, due to ps-scale prepulse variations. Our results indicate that the realistic inclusion of temporal laser pulse profiles in modeling efforts is required if predictive capability and extrapolation are sought for future target and laser designs or for other relativistic laser ion acceleration schemes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

In-flight observations of low-mode ρR asymmetries in NIF implosions

Charged-particle spectroscopy is used to assess implosion symmetry in ignition-scale indirect-drive implosions for the first time. Surrogate D{sup 3}He gas-filled implosions at the National Ignition Facility produce energetic protons via D+{sup 3}He fusion that are used to measure the implosion areal density (ρR) at the shock-bang time. By using protons produced several hundred ps before the main compression bang, the implosion is diagnosed in-flight at a convergence ratio of 3–5 just prior to peak velocity. This isolates acceleration-phase asymmetry growth. For many surrogate implosions, proton spectrometers placed at the north pole and equator reveal significant asymmetries with amplitudes routinely ≳10%, which are interpreted as ℓ=2 Legendre modes. With significant expected growth by stagnation, it is likely that these asymmetries would degrade the final implosion performance. X-ray self-emission images at stagnation show asymmetries that are positively correlated with the observed in-flight asymmetries and comparable in magnitude, contradicting growth models; this suggests that the hot-spot shape does not reflect the stagnated shell shape or that significant residual kinetic energy exists at stagnation. More prolate implosions are observed when the laser drive is sustained (“no-coast”), implying a significant time-dependent asymmetry in peak drive.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Ab initio kinetics and thermal decomposition mechanism of mononitrobiuret and 1,5-dinitrobiuret

Mononitrobiuret (MNB) and 1,5-dinitrobiuret (DNB) are tetrazole-free, nitrogen-rich, energetic compounds. For the first time, a comprehensive ab initio kinetics study on the thermal decomposition mechanisms of MNB and DNB is reported here. In particular, the intramolecular interactions of amine H-atom with electronegative nitro O-atom and carbonyl O-atom have been analyzed for biuret, MNB, and DNB at the M06-2X/aug-cc-pVTZ level of theory. The results show that the MNB and DNB molecules are stabilized through six-member-ring moieties via intramolecular H-bonding with interatomic distances between 1.8 and 2.0 Å, due to electrostatic as well as polarization and dispersion interactions. Furthermore, it was found that the stable molecules in the solid state have the smallest dipole moment amongst all the conformers in the nitrobiuret series of compounds, thus revealing a simple way for evaluating reactivity of fuel conformers. The potential energy surface for thermal decomposition of MNB was characterized by spin restricted coupled cluster theory at the RCCSD(T)/cc-pV∞ Z//M06-2X/aug-cc-pVTZ level. It was found that the thermal decomposition of MNB is initiated by the elimination of HNCO and HNN(O)OH intermediates. Intramolecular transfer of a H-atom, respectively, from the terminal NH{sub 2} group to the adjacent carbonyl O-atom via a six-member-ring transition state eliminates HNCO with an energy barrier of 35 kcal/mol and from the central NH group to the adjacent nitro O-atom eliminates HNN(O)OH with an energy barrier of 34 kcal/mol. Elimination of HNN(O)OH is also the primary process involved in the thermal decomposition of DNB, which processes C{sub 2v} symmetry. The rate coefficients for the primary decomposition channels for MNB and DNB were quantified as functions of temperature and pressure. In addition, the thermal decomposition of HNN(O)OH was analyzed via Rice–Ramsperger–Kassel–Marcus/multi-well master equation simulations, the results of which reveal the formation of (NO{sub 2} + H{sub 2}O) to be the major decomposition path. Furthermore, we provide fundamental interpretations for the experimental results of Klapötke et al. [Combust. Flame 139, 358–366 (2004)] regarding the thermal stability of MNB and DNB, and their decomposition products. Notably, a fundamental understanding of fuel stability, decomposition mechanism, and key reactions leading to ignition is essential in the design and manipulation of molecular systems for the development of new energetic materials for advanced propulsion applications.

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

Reduction of Fermi level pinning and recombination at polycrystalline CdTe surfaces by laser irradiation

Laser processing of polycrystalline CdTe is a promising approach that could potentially increase module manufacturing throughput while reducing capital expenditure costs. For these benefits to be realized, the basic effects of laser irradiation on CdTe must be ascertained. In this study, we utilize surface photovoltage spectroscopy (SPS) to investigate the changes to the electronic properties of the surface of polycrystalline CdTe solar cell stacks induced by continuous-wave laser annealing. The experimental data explained within a model consisting of two space charge regions, one at the CdTe/air interface and one at the CdTe/CdS junction, are used to interpret our SPS results. The frequency dependence and phase spectra of the SPS signal are also discussed. To support the SPS findings, low-temperature spectrally-resolved photoluminescence and time-resolved photoluminescence were also measured. The data show that a modest laser treatment of 250 W/cm{sup 2} with a dwell time of 20 s is sufficient to reduce the effects of Fermi level pinning at the surface due to surface defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Transition matrices and orbitals from reduced density matrix theory

In this contribution, we report two different methodologies for characterizing the electronic structure reorganization occurring when a chromophore undergoes an electronic transition. For the first method, we start by setting the theoretical background necessary to the reinterpretation through simple tensor analysis of (i) the transition density matrix and (ii) the natural transition orbitals in the scope of reduced density matrix theory. This novel interpretation is made more clear thanks to a short compendium of the one-particle reduced density matrix theory in a Fock space. The formalism is further applied to two different classes of excited states calculation methods, both requiring a single-determinant reference, that express an excited state as a hole-particle mono-excited configurations expansion, to which particle-hole correlation is coupled (time-dependent Hartree-Fock/time-dependent density functional theory) or not (configuration interaction single/Tamm-Dancoff approximation). For the second methodology presented in this paper, we introduce a novel and complementary concept related to electronic transitions with the canonical transition density matrix and the canonical transition orbitals. Their expression actually reflects the electronic cloud polarisation in the orbital space with a decomposition based on the actual contribution of one-particle excitations from occupied canonical orbitals to virtual ones. This approach validates our novel interpretation of the transition density matrix elements in terms of the Euclidean norm of elementary transition vectors in a linear tensor space. A proper use of these new concepts leads to the conclusion that despite the different principles underlying their construction, they provide two equivalent excited states topological analyses. This connexion is evidenced through simple illustrations of (in)organic dyes electronic transitions analysis.

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

Control of optical bistability and third-order nonlinearity via tunneling induced quantum interference in triangular quantum dot molecules

The optical bistability of a triangular quantum dot molecules embedded inside a unidirectional ring cavity is studied. The type, the threshold and the hysteresis loop of the optical bistability curves can be modified by the tunneling parameters, as well as the probe laser field. The linear and nonlinear susceptibilities of the medium are also studied to interpret the corresponding results. The physical interpretation is that the tunneling can induce the quantum interference, which modifies the linear and the nonlinear response of the medium. As a consequence, the characteristics of the optical bistability are changed. The scheme proposed here can be utilized for optimizing and controlling the optical switching process.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Legendre submanifolds in contact manifolds as attractors and geometric nonequilibrium thermodynamics

It has been proposed that equilibrium thermodynamics is described on Legendre submanifolds in contact geometry. It is shown in this paper that Legendre submanifolds embedded in a contact manifold can be expressed as attractors in phase space for a certain class of contact Hamiltonian vector fields. By giving a physical interpretation that points outside the Legendre submanifold can represent nonequilibrium states of thermodynamic variables, in addition to that points of a given Legendre submanifold can represent equilibrium states of the variables, this class of contact Hamiltonian vector fields is physically interpreted as a class of relaxation processes, in which thermodynamic variables achieve an equilibrium state from a nonequilibrium state through a time evolution, a typical nonequilibrium phenomenon. Geometric properties of such vector fields on contact manifolds are characterized after introducing a metric tensor field on a contact manifold. It is also shown that a contact manifold and a strictly convex function induce a lower dimensional dually flat space used in information geometry where a geometrization of equilibrium statistical mechanics is constructed. Legendre duality on contact manifolds is explicitly stated throughout.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗