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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 577 records · Page 32
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DOE OSTI2015

Steady state likelihood ratio sensitivity analysis for stiff kinetic Monte Carlo simulations

Kinetic Monte Carlo simulation is an integral tool in the study of complex physical phenomena present in applications ranging from heterogeneous catalysis to biological systems to crystal growth and atmospheric sciences. Sensitivity analysis is useful for identifying important parameters and rate-determining steps, but the finite-difference application of sensitivity analysis is computationally demanding. Techniques based on the likelihood ratio method reduce the computational cost of sensitivity analysis by obtaining all gradient information in a single run. However, we show that disparity in time scales of microscopic events, which is ubiquitous in real systems, introduces drastic statistical noise into derivative estimates for parameters affecting the fast events. In this work, the steady-state likelihood ratio sensitivity analysis is extended to singularly perturbed systems by invoking partial equilibration for fast reactions, that is, by working on the fast and slow manifolds of the chemistry. Derivatives on each time scale are computed independently and combined to the desired sensitivity coefficients to considerably reduce the noise in derivative estimates for stiff systems. The approach is demonstrated in an analytically solvable linear system.

Núñez, M.↗
DOE OSTI2015

Interpretation of thermoreflectance measurements with a two-temperature model including non-surface heat deposition

We develop a solution to the two-temperature diffusion equation in axisymmetric cylindrical coordinates to model heat transport in thermoreflectance experiments. Our solution builds upon prior solutions that account for two-channel diffusion in each layer of an N-layered geometry, but adds the ability to deposit heat at any location within each layer. We use this solution to account for non-surface heating in the transducer layer of thermoreflectance experiments that challenge the timescales of electron-phonon coupling. A sensitivity analysis is performed to identify important parameters in the solution and to establish a guideline for when to use the two-temperature model to interpret thermoreflectance data. We then fit broadband frequency domain thermoreflectance (BB-FDTR) measurements of SiO{sub 2} and platinum at a temperature of 300 K with our two-temperature solution to parameterize the gold/chromium transducer layer. We then refit BB-FDTR measurements of silicon and find that accounting for non-equilibrium between electrons and phonons in the gold layer does lessen the previously observed heating frequency dependence reported in Regner et al. [Nat. Commun. 4, 1640 (2013)] but does not completely eliminate it. We perform BB-FDTR experiments on silicon with an aluminum transducer and find limited heating frequency dependence, in agreement with time domain thermoreflectance results. We hypothesize that the discrepancy between thermoreflectance measurements with different transducers results in part from spectrally dependent phonon transmission at the transducer/silicon interface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Luminescence properties of Ce{sup 3+} and Tb{sup 3+} co-doped SiO{sub x}N{sub y} thin films: Prospects for color tunability in silicon-based hosts

In this work, the role of the nitrogen content, the annealing temperature, and the sample morphology on the luminescence properties of Ce{sup 3+} and Tb{sup 3+} co-doped SiO{sub x}N{sub y} thin films has been investigated. An increasing nitrogen atomic percentage has been incorporated in the host matrix by gradually replacing oxygen with nitrogen during fabrication while maintaining the Si content unaltered, obtaining a sequential variation in the film composition from nearly stoichiometric SiO{sub 2} to SiO{sub x}N{sub y}. The study of rare earth doped single layers has allowed us to identify the parameters that yield an optimum optical performance from Ce{sup 3+} and Tb{sup 3+} ions. Ce{sup 3+} ions proved to be highly sensitive to the annealing temperature and the nitrogen content, showing strong PL emission for relatively low nitrogen contents (from 0 to 20%) and moderate annealing temperatures (800–1000 °C) or under high temperature annealing (1180 °C). Tb{sup 3+} ions, on the other hand, displayed a mild dependence on those film parameters. Rare earth co-doping has also been investigated by comparing the luminescence properties of three different approaches: (i) a Ce{sup 3+} and Tb{sup 3+} co-doped SiO{sub x}N{sub y} single layer, (ii) a bilayer composed of two SiO{sub x}N{sub y} single layers doped with either Ce{sup 3+} or Tb{sup 3+} ions, and (iii) a multilayer composed of a series of either Tb{sup 3+} or Ce{sup 3+}-doped SiO{sub x}N{sub y} thin films with interleaved SiO{sub 2} spacers. Bright green emission and efficient energy transfer from either Ce{sup 3+} ions or Ce silicates to Tb{sup 3+} ions has been observed in the co-doped single layer as a consequence of the strong ion-ion interaction. On the other hand, independent luminescence from Ce{sup 3+} and Tb{sup 3+} ions has been observed in the Ce{sup 3+} and Tb{sup 3+} co-doped bilayer and multilayer, providing a good scenario to develop light emitting devices with wide color tunability by varying the number of deposited films that contain each rare earth dopant. Moreover, the optoelectronic properties of Ce{sup 3+}- and/or Tb{sup 3+}-doped thin films have been studied by depositing transparent conductive electrodes over selected samples. An electroluminescence signal according to the rare earth transitions is obtained in all cases, validating the excitation of Ce{sup 3+} and Tb{sup 3+} ions upon electron injection. Also, the main charge transport of injected electrons has been evaluated and correlated with the layer stoichiometry. Finally, a simple reliability test has allowed disclosing the origin of the early breakdown of test devices, attributed to the excessive joule heating at filament currents that occur around a region close to the polarization point.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Efficient expulsion of magnetic flux in superconducting radiofrequency cavities for high Q{sub 0} applications

Even when cooled through its transition temperature in the presence of an external magnetic field, a superconductor can expel nearly all external magnetic flux. This paper presents an experimental study to identify the parameters that most strongly influence flux trapping in high purity niobium during cooldown. This is critical to the operation of superconducting radiofrequency cavities, in which trapped flux degrades the quality factor and therefore cryogenic efficiency. Flux expulsion was measured on a large survey of 1.3 GHz cavities prepared in various ways. It is shown that both spatial thermal gradient and high temperature treatment are critical to expelling external magnetic fields, while surface treatment has minimal effect. For the first time, it is shown that a cavity can be converted from poor expulsion behavior to strong expulsion behavior after furnace treatment, resulting in a substantial improvement in quality factor. Microscopic investigations are performed to study the relevant changes in the material from this treatment. Future plans are described to build on this result in order to optimize treatment for future cavities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

On the importance of minimizing “coast-time” in x-ray driven inertially confined fusion implosions

By the time an inertially confined fusion (ICF) implosion has converged a factor of 20, its surface area has shrunk 400×, making it an inefficient x-ray energy absorber. So, ICF implosions are traditionally designed to have the laser drive shut off at a time, toff, well before bang-time, tBT, for a coast-time of tcoast=tBT−toff>1 ns. High-foot implosions on NIF showed a strong dependence of many key ICF performance quantities on reduced coast-time (by extending the duration of laser power after the peak power is first reached), most notably stagnation pressure and fusion yield. Herein we show that the ablation pressure, pabl, which drives high-foot implosions, is essentially triangular in temporal shape, and that reducing tcoast boosts pabl by as much as ∼2× prior to stagnation thus increasing fuel and hot-spot compression and implosion speed. One-dimensional simulations are used to track hydrodynamic characteristics for implosions with various coast-times and various assumed rates of hohlraum cooling after toff to illustrate how the late-time conditions exterior to the implosion can impact the fusion performance. A simple rocket model-like analytic theory demonstrates that reducing coast-time can lead to a ∼15% higher implosion velocity because the reduction in x-ray absorption efficiency at late-time is somewhat compensated by small (∼5%−10%) ablator mass remaining. Together with the increased ablation pressure, the additional implosion speed for short coast-time implosions can boost the stagnation pressure by ∼2× as compared to a longer coast-time version of the same implosion. Four key dimensionless parameters are identified and we find that reducing coast-time to as little as 500 ps still provides some benefit. Finally, we show how the high-foot implosion data is consistent with the above mentioned picture.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Amplification due to two-stream instability of self-electric and magnetic fields of an ion beam propagating in background plasma

Propagation of charged particle beams in background plasma as a method of space charge neutralization has been shown to achieve a high degree of charge and current neutralization and therefore enables nearly ballistic propagation and focusing of charged particle beams. Correspondingly, the use of plasmas for propagation of charged particle beams has important applications for transport and focusing of intense particle beams in inertial fusion and high energy density laboratory plasma physics. However, the streaming of beam ions through a background plasma can lead to the development of two-stream instability between the beam ions and the plasma electrons. The beam electric and magnetic fields enhanced by the two-stream instability can lead to defocusing of the ion beam. Using particle-in-cell simulations, we study the scaling of the instability-driven self-electromagnetic fields and consequent defocusing forces with the background plasma density and beam ion mass. In conclusion, we identify plasma parameters where the defocusing forces can be reduced.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Perspective on solid-phase epitaxy as a method for searching novel topological phases in pyrochlore iridate thin films

Pyrochlore iridates exhibit various novel topological phenomena due to their topology and electron correlation. Notably, pyrochlore iridate was the first proposed material system shown to host the time-reversal symmetry broken Weyl semimetal phase. After this profound theoretical proposal, extensive experimental attempts have been made to synthesize high-quality samples in both bulk and film forms. In particular, adjusting thin film geometry represents a practical way to tune the U/ t ( U: Coulomb interaction and t: for hopping parameter) and identify the various topological phases in the regime U ~ λ ( λ: spin–orbit interaction). However, the instability of pyrochlore iridates at high temperature and low oxygen pressure has long been a barrier to growing pyrochlore iridate thin films by conventional film growth methods. To overcome this, pyrochlore iridate films have often been grown by the solid-phase epitaxy method, which uses a metastable amorphous layer grown at low temperature. During a high temperature post-annealing process, the layer in contact with a single crystalline substrate will crystallize epitaxially in the solid state by rearranging atoms at the interface. Here, we present a perspective on the solid-phase epitaxy as a method to synthesize epitaxial pyrochlore iridate thin films and a way to search for novel correlated phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Surface-mediated spontaneous emulsification of the acylated peptide, semaglutide

Acylated peptides composed of glucagon-like peptide-1 receptor agonists modified with a fatty acid side chain are an important class of therapeutics for type 2 diabetes and obesity but are susceptible to an unusual physical instability in the presence of hydrophobic surfaces, i.e., spontaneous emulsification, also known as ouzo formation in practice. In this work, light scattering, small-angle X-ray scattering, and circular dichroism measurements are used to characterize the physical properties of the semaglutide colloidal phase, including size distribution, shape, secondary structure, internal structure, and internal composition, as a function of solution physico-chemical conditions. The existence and size of the colloids formed are successfully predicted by a classical Rayleigh model, which identifies the parameters controlling their size and formation. Colloid formation is found to be catalyzed by hydrophobic surfaces, and formation rates are modeled as an autocatalytic reaction, enabling the formation of a master curve for various surfaces that elucidates the mechanism. Surfaces differ due to differences in surface wettability, which can be correlated with Hansen solubility parameters. This work provides insights into this unusual colloidal phenomenon and guides the peptide synthesis process and drug product formulation in the pharmaceutical industry.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

SIMULATIONS OF ACCRETION POWERED SUPERNOVAE IN THE PROGENITORS OF GAMMA-RAY BURSTS

Observational evidence suggests a link between long-duration gamma-ray bursts (LGRBs) and Type Ic supernovae. Here, we propose a potential mechanism for Type Ic supernovae in LGRB progenitors powered solely by accretion energy. We present spherically symmetric hydrodynamic simulations of the long-term accretion of a rotating gamma-ray burst progenitor star, a 'collapsar', onto the central compact object, which we take to be a black hole. The simulations were carried out with the adaptive mesh refinement code FLASH in one spatial dimension and with rotation, an explicit shear viscosity, and convection in the mixing length theory approximation. Once the accretion flow becomes rotationally supported outside of the black hole, an accretion shock forms and traverses the stellar envelope. Energy is carried from the central geometrically thick accretion disk to the stellar envelope by convection. Energy losses through neutrino emission and nuclear photodisintegration are calculated but do not seem important following the rapid early drop of the accretion rate following circularization. We find that the shock velocity, energy, and unbound mass are sensitive to convective efficiency, effective viscosity, and initial stellar angular momentum. Our simulations show that given the appropriate combinations of stellar and physical parameters, explosions with energies {approx}5 Multiplication-Sign 10{sup 50} erg, velocities {approx}3000 km s{sup -1}, and unbound material masses {approx}> 6 M{sub Sun} are possible in a rapidly rotating 16 M{sub Sun} main-sequence progenitor star. Further work is needed to constrain the values of these parameters, to identify the likely outcomes in more plausible and massive LRGB progenitors, and to explore nucleosynthetic implications.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

MAGNETIC FIELDS IN A SAMPLE OF NEARBY SPIRAL GALAXIES

Both observations and modeling of magnetic fields in the diffuse interstellar gas of spiral galaxies are well developed, but the theory has been confronted with observations for only a handful of individual galaxies. There is now sufficient data to consider the statistical properties of galactic magnetic fields. We have collected data from the literature on the magnetic fields and interstellar media of 20 spiral galaxies, and tested for various physically motivated correlations between magnetic field and interstellar medium parameters. Clear correlations emerge between the total magnetic field strength and molecular gas density as well as the star formation rate. The magnetic pitch angle exhibits correlations with the total gas density, the star formation rate, and the strength of the axisymmetric component of the mean magnetic field. The total and mean magnetic field strengths exhibit a noticeable degree of correlation, suggesting a universal behavior of the degree of order in galactic magnetic fields. We also compare the predictions of galactic dynamo theory to observed magnetic field parameters and identify directions in which theory and observations might be usefully developed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Laser Stripping of Hydrogen Atoms by Direct Ionization

Direct ionization of hydrogen atoms by laser irradiation is investigated as a potential new scheme to generate proton beams without stripping foils. The time-dependent Schrödinger equation describing the atom-radiation interaction is numerically solved obtaining accurate ionization cross-sections for a broad range of laser wavelengths, durations and energies. Parameters are identified where the Doppler frequency up-shift of radiation colliding with relativistic particles can lead to efficient ionization over large volumes and broad bandwidths using currently available lasers.

43 PARTICLE ACCELERATORS↗
DOE OSTI2013

Minimal decaying Dark Matter and the LHC

We consider a minimal Dark Matter model with just two additional states, a Dark Matter Majorana fermion and a colored or electroweakly charged scalar, without introducing any symmetry to stabilize the DM state. We identify the parameter region where an indirect DM signal would be within the reach of future observations and the DM relic density generated fits the observations. We find in this way two possible regions in the parameter space, corresponding to a FIMP/SuperWIMP or a WIMP DM. We point out the different collider signals of this scenario and how it will be possible to measure the different couplings in case of a combined detection.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Principal shapes and squeezed limits in the effective field theory of large scale structure

We apply an orthogonalization procedure on the effective field theory of large scale structure (EFT of LSS) shapes, relevant for the angle-averaged bispectrum and non-Gaussian covariance of the matter power spectrum at one loop. Assuming natural-sized EFT parameters, this identifies a linear combination of EFT shapes—referred to as the principal shape—that gives the dominant contribution for the whole kinematic plane, with subdominant combinations suppressed by a few orders of magnitude. For the covariance, our orthogonal transformation is in excellent agreement with a principal component analysis applied to available data. Additionally we find that, for both observables, the coefficients of the principal shapes are well approximated by the EFT coefficients appearing in the squeezed limit, and are thus measurable from power spectrum response functions. Employing data from N-body simulations for the growth-only response, we measure the single EFT coefficient describing the angle-averaged bispectrum with Ο (10%) precision. These methods of shape orthogonalization and measurement of coefficients from response functions are valuable tools for developing the EFT of LSS framework, and can be applied to more general observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Modelling the brittle failure of graphite induced by the controlled impact of runaway electrons in DIII-D

The thermo-mechanical response of an ATJ graphite sample to controlled runaway electron (RE) dissipation, realized in DIII-D, is modelled with a novel work-flow that features the RE orbit code KORC, the Monte Carlo particle transport code Geant4 and the finite element multiphysics software COMSOL. KORC provides the RE striking positions and momenta, Geant4 calculates the volumetric energy deposition and COMSOL simulates the thermoelastic response. Brittle failure is predicted according to the maximum normal stress criterion, which is suitable for ATJ graphite owing to its linear elastic behavior up to fracture and its isotropic mechanical properties. Measurements of the conducted energy, damage topology, explosion timing and blown-off material volume, impose a number of empirical constraints that suffice to distinguish between different RE impact scenarios and to identify RE parameters which provide the best match to the observations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Shifting agricultural practices to produce sustainable, low carbon intensity feedstocks for biofuel production

The carbon intensity (CI) of biofuel's well-to-pump life cycle is calculated by life cycle analysis (LCA) to account for the energy/material inputs of the feedstock production and fuel conversion stages and the associated greenhouse gas (GHG) emissions during these stages. The LCA is used by the California Air Resources Board's Low Carbon Fuel Standard (LCFS) program to calculate CI and monetary credits are issued based on the difference between a given fuel's CI and a reference fuel's CI. Through the Tier 2 certification program under which individual fuel production facilities can submit their own CIs with their facility input data, the LCFS has driven innovative technologies to biofuel conversion facilities, resulting in substantial reductions in GHG emissions as compared to the baseline gasoline or diesel. A similar approach can be taken to allow feedstock petition in the LCFS so that lower-CI feedstock can be rewarded. Here we examined the potential for various agronomic practices to improve the GHG profiles of corn ethanol by performing feedstock-level CI analysis for the Midwestern United States. Our system boundary covers GHG emissions from the cradle-to-farm-gate activities (i.e. farm input manufacturing and feedstock production), along with the potential impacts of soil organic carbon change during feedstock production. We conducted scenario-based CI analysis of ethanol, coupled with regionalized inventory data, for various farming practices to manage corn fields, and identified key parameters affecting cradle-to-farm-gate GHG emissions. The results demonstrate large spatial variations in CI of ethanol due to farm input use and land management practices. In particular, adopting conservation tillage, reducing nitrogen fertilizer use, and implementing cover crops has the potential to reduce GHG emissions per unit corn produced when compared to a baseline scenario of corn–soybean rotation. This work shows a large potential emission offset opportunity by allowing feedstock producers a path to Tier 2 petitions that reward low-CI feedstocks and further reduce biofuels' CI. The prevalence of significant acreage that has not been optimized for CI suggests that policy changes that incentivize optimization of this parameter could provide significant additionality over current trends in farm efficiency and adoption of conservation practice.

09 BIOMASS FUELS↗
DOE OSTI2024

Geometric representations of braid and Yang–Baxter gates

Brick-wall circuits composed of the Yang–Baxter gates are integrable. It becomes an important tool to study the quantum many-body system out of equilibrium. To put the Yang–Baxter gate on quantum computers, it has to be decomposed into the native gates of quantum computers. It is favorable to apply the least number of native two-qubit gates to construct the Yang–Baxter gate. We study the geometric representations of all X-type braid gates and their corresponding Yang–Baxter gates via the Yang–Baxterization. We find that the braid and Yang–Baxter gates can only exist on certain edges and faces of the two-qubit tetrahedron. We identify the parameters by which the braid and Yang–Baxter gates are the Clifford gate, the matchgate, and the dual-unitary gate. The geometric representations provide the optimal decompositions of the braid and Yang–Baxter gates in terms of other two-qubit gates. We also find that the entangling powers of the Yang–Baxter gates are determined by the spectral parameters. Our results provide the necessary conditions to construct the braid and Yang–Baxter gates on quantum computers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Selective Biosorption of Valuable Rare Earth Elements Among Co-Occurring Lanthanides

To meet the increasing demand for rare earth elements (REEs) essential for low carbon-intensity energy technologies, new methods are needed for selective REE extraction from unconventional resources. Only a few REEs have significant economic value, but isolation of target rare earths from co-occurring lanthanides is challenging due to their similar chemical behavior. We present a novel approach to enhance separation of specific REEs from lanthanide mixtures. Escherichia coli cells engineered with lanthanide binding tags (LBTs) were immobilized in nonadsorbing, permeable polyethylene glycol diacrylate beads and packed into continuous flow, fixed-bed columns. Breakthrough of 15 rare earths in the +3 oxidation state resulted in notable differences in adsorption selectivity, with greatest separation between europium (Eu) and lanthanum (La) due to competitive displacement. REE adsorption onto fixed-bed columns was predicted by coupling a surface complexation model to a calibrated one-dimensional dual porosity transport model that accounts for interbead advective and intrabead diffusive transport. A tradeoff between high-abundance, low-affinity native carboxyl sites and low-abundance, high-affinity engineered LBT sites dictates process recovery efficiency and selectivity. Key chemical and operational parameters are identified to maximize selective extraction of high-value lanthanides, achieving a threefold enhancement of Eu recovery relative to La in a mixed REE solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Dark Energy Survey Year 3 results: cosmology with moments of weak lensing mass maps – validation on simulations

ABSTRACT We present a simulated cosmology analysis using the second and third moments of the weak lensing mass (convergence) maps. The second moment, or variances, of the convergence as a function of smoothing scale contains information similar to standard shear two-point statistics. The third moment, or the skewness, contains additional non-Gaussian information. The analysis is geared towards the third year (Y3) data from the Dark Energy Survey (DES), but the methodology can be applied to other weak lensing data sets. We present the formalism for obtaining the convergence maps from the measured shear and for obtaining the second and third moments of these maps given partial sky coverage. We estimate the covariance matrix from a large suite of numerical simulations. We test our pipeline through a simulated likelihood analyses varying 5 cosmological parameters and 10 nuisance parameters and identify the scales where systematic or modelling uncertainties are not expected to affect the cosmological analysis. Our simulated likelihood analysis shows that the combination of second and third moments provides a 1.5 per cent constraint on S8 ≡ σ8(Ωm/0.3)0.5 for DES Year 3 data. This is 20 per cent better than an analysis using a simulated DES Y3 shear two-point statistics, owing to the non-Gaussian information captured by the inclusion of higher order statistics. This paper validates our methodology for constraining cosmology with DES Year 3 data, which will be presented in a subsequent paper.

79 ASTRONOMY AND ASTROPHYSICS↗