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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Design of Reduction Process of SnO 2 by CH 4 for Efficient Sn Recovery

We design a novel method for the CH 4 reduction of SnO 2 for the efficient recovery of Sn from SnO 2 through a study combining theory and experiment. The atomic-level process of CH 4 -SnO 2 interaction and temperature-dependent reduction behavior of SnO 2 were studied with a combination of a multi-scale computational method of thermodynamic simulations and density functional theory (DFT) calculations. We found that CH 4 was a highly efficient and a versatile reducing agent, as the total reducing power of CH 4 originates from the carbon and hydrogen of CH 4 , which sequentially reduce SnO 2 . Moreover, as a result of the CH 4 reduction of SnO 2 , a mixture of CO and H 2 was produced as a gas-phase product (syngas). The relative molar ratio of the produced gas-phase product was controllable by the reduction temperature and the amount of supplied CH 4 . The laboratory-scale experimental study confirmed that CH 4 actively reduces SnO 2 , producing 99.34% high-purity Sn and H 2 and CO. Our results present a novel method for an efficient, green, and economical recycling strategy for Sn with economic value added that is held by the co-produced clean energy source (syngas).

Science & Technology - Other Topics↗
DOE OSTI2018

Biomimetic Templated Self-Assembly of Light Harvesting Nanostructures. Final report

In this project we were interested in studying the self-assembly of supramolecular antenna-like structures with very specific features using block copolymers as templates. This system mimics naturally-occurring ultra-efficient light harvesting antennas found in Green Sulfur Bacteria, so-called Chlorosomes. The complex organization of these antennas, which are composed of small organic chromophores (BacterioChlorophyl C in this case) is dictated by the shape of the mesostructure as well as the internal interactions between the chromophores themselves and the polymer-chromophore interactions. With this in mind, the overall aim of this project is to find which are the design rules for creating tailored antenna–like assemblies. A desired outcome would be to use single molecules that have already been shown to be functional and incorporate them to block copolymers to obtain the desired enhanced functionality. We have come a long way into understanding how to achieve this as shown in this report, both theoretically and experimentally. Along the way, we were also interested in developing new computational techniques for studying such self-assembly processes and insights from this system that may be of help in other fields. Such has been the case and we have discovered new phases of self-assembling matter, their limits and those of active matter as well.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Unitary Quantization and Para-Fermi Statistics of Order 2

We consider the relationship between the unitary quantization scheme and the para-Fermi statistics of order 2. We propose an appropriate generalization of Green’s ansatz, which has made it possible to transform bilinear and trilinear commutation relations for the creation and annihilation operators for two different para-Fermi fields φ{sub a} and φ{sub b} into identities. We also propose a method for incorporating para-Grassmann numbers ξ{sub k} into the general unitary quantization scheme. For the parastatistics of order 2, a new fact has been revealed: the trilinear relations containing both para-Grassmann variables ξ{sub k} and field operators ak and bm are transformed under a certain reversible mapping into unitary equivalent relations in which commutators are replaced by anticommutators, and vice versa. It is shown that this leads to the existence of two alternative definitions of the coherent state for para-Fermi oscillators. The Klein transformation for Green’s components of operators a{sub k} and b{sub m} is constructed in explicit form, which enabled us to reduce the initial commutation rules for the components to the normal commutation relations for ordinary Fermi fields. We have analyzed a nontrivial relationship between the trilinear commutation relations of the unitary quantization scheme and the so-called Lie supertriple system. The possibility of incorporating the Duffin–Kemmer–Petiau theory into the unitary quantization scheme is discussed briefly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1981

Use of Faraday-rotation data from beacon satellites to determine ionospheric corrections for interplanetary spacecraft navigation

Faraday-rotation data from the linearly polarized 137-MHz beacons of the ATS-1, SIRIO, and Kiku-2 geosynchronous satellites are used to determine the ionospheric corrections to the range and Doppler data for interplanetary spacecraft navigation. The JPL operates the Deep Space Network of tracking stations for NASA; these stations monitor Faraday rotation with dual orthogonal, linearly polarized antennas, Teledyne polarization tracking receivers, analog-to-digital converter/scanners, and other support equipment. Computer software examines the Faraday data, resolves the pi ambiguities, constructs a continuous Faraday-rotation profile and converts the profile to columnar zenith total electron content at the ionospheric reference point; a second program computes the line-of-sight ionospheric correction for each pass of the spacecraft over each tracking complex. Line-of-sight ionospheric electron content using mapped Faraday-rotation data is compared with that using dispersive Doppler data from the Voyager spacecraft; a difference of about 0.4 meters, or 5 x 10 to the 16th electrons/sq m is obtained. The technique of determining the electron content of interplanetary plasma by subtraction of the ionospheric contribution is demonstrated on the plasma torus surrounding the orbit of Io.

Royden, H. N.↗
NASA NTRS1978

Computational test of the infinite order sudden approximation for excitation of linear rigid rotors by collisions with atoms

The infinite order sudden approximation for excitation of linear rigid rotors by collisions with atom is tested by comparing integral state-to-state cross sections with accurate close coupling and coupled states results. The systems studied are HCl-Ar, HCl-He, CO-He, HCN-He, CS-H2 and OCS-H2. With the exception of diatomic hydrides (e.g., HCl) which have atypically large rotational constants the method is found to be very accurate to remarkably low collision energies. This approximation should generally be extremely useful for thermal energy collisions.

Green, S.↗
NASA NTRS2001

A New "Cloud Mode" for the AERONET

A key to predicting climate change is to observe an understand the global distribution of clouds and their physical properties such as optical thickness and droplet size. Since clouds change rapidly over short time and space intervals, they are difficult to simulate in computer models. But it is essential that global climate models predict realistic spatial and temporal distribution of cloud optical depth. The best way to verify these distributions is to infer optical depth from global coverage satellite data. However, satellite methods have many sources of uncertainty; thus, independent and reliable ground-based estimates are essential for validation. For aerosol, there is the AERONET - a ground based monitoring network that consists of identical multi-channel radiometers for assessing aerosol optical properties and validating their satellite retrievals. In addition to AEROSOL, we want the network monitoring CLOUD optical properties. It will use AERONET "time" (inappropriate for aerosol studies) to make basic new measurements related to cloud physics. In the presentation we will report on a new technique that retrieves cloud optical thickness for even broken clouds above green vegetation from surface measurements of zenith radiance in the visible (VIS) and near-IR (NIR) spectral regions. The idea of the method is simple: since green vegetation reflects 40-50% of incoming radiation in the NIR and only 5-10% in the VIS region, ground measurements under thin clouds have little spectral contrast between VIS and NIR, while thick clouds reflect much more of the surface-reflected radiation in the NIR than in VIS. Based on this idea, we use a combination of measurements (spectral indices) in VIS and NIR to estimate cloud optical thickness. By analogy with NDVI, the simplest index that can be defined is the Normalized Difference Cloud Index (NDCI) which is a ratio between the difference and the sum of two radiances measured for two narrow spectral bands in VIS and NIR.

Marshak, Alexander↗
DOE OSTI2021

An asymptotic-preserving 2D-2P relativistic Drift-Kinetic-Equation solver for runaway electron simulations in axisymmetric tokamaks

We propose an asymptotic-preserving (AP), uniformly convergent numerical scheme for the relativistic collisional Drift-Kinetic Equation (rDKE) to simulate runaway electrons in axisymmetric toroidal magnetic field geometries typical of tokamak devices. The approach is derived from an exact Green's function solution with numerical approximations of quantifiable impact, and results in a simple, two-step operator-split algorithm, consisting of a collisional Eulerian step, and a Lagrangian orbit-integration step with analytically prescribed kernels. The AP character of the approach is demonstrated by analysis of the dominant numerical errors, as well as by numerical experiments. We demonstrate the ability of the algorithm to provide accurate answers regardless of plasma collisionality on a circular axisymmetric tokamak geometry.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

The 2-loop matter power spectrum and the IR-safe integrand

Large scale structure surveys are likely the next leading probe of cosmological information. It is therefore crucial to reliably predict their observables. The Effective Field Theory of Large Scale Structures (EFTofLSS) provides a manifestly convergent perturbation theory for the weakly non-linear regime, where dark matter correlation functions are computed in an expansion of the wavenumber k over the wavenumber associated to the non-linear scale kNL. To push the predictions to higher wavenumbers, it is necessary to compute the 2-loop matter power spectrum. For equal-time correlators, exactly as with standard perturturbation theory, there are IR divergences present in each diagram that cancel completely in the final result. We develop a method by which all 2-loop diagrams are computed as one integral, with an integrand that is manifestly free of any IR divergences. This allows us to compute the 2-loop power spectra in a reliable way that is much less numerically challenging than standard techniques. We apply our method to scaling universes where the linear power spectrum is a single power law of k, and where IR divergences can particularly easily interfere with accurate evaluation of loop corrections if not handled carefully. In conclusion, we show that our results are independent of IR cutoff and, after renormalization, of the UV cutoff, and comment how the method presented here naturally generalizes to higher loops.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Machine learning for many-body physics: The case of the Anderson impurity model

We applied machine learning methods in order to find the Green's function of the Anderson impurity model, a basic model system of quantum many-body condensed-matter physics. Furthermore, different methods of parametrizing the Green's function are investigated; a representation in terms of Legendre polynomials is found to be superior due to its limited number of coefficients and its applicability to state of the art methods of solution. The dependence of the errors on the size of the training set is determined. Our results indicate that a machine learning approach to dynamical mean-field theory may be feasible.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Additive manufacturing of LiCoO 2 electrodes via vat photopolymerization for lithium ion batteries

Additive manufacturing has the potential to revolutionize the fabrication of lithium-ion batteries for a diversity of applications including in portable, biomedical, aerospace, and the transportation fields. Standard commercial batteries consist of stacked layers of various components (current collectors, cathode, anode, separator and electrolyte) in a two-dimensional manner. By leveraging the latest advances in additive manufacturing and computer-aided design, an improved geometric and electrochemical configuration of these batteries can maximize energy efficiency while allowing design optimization to reduce dead space for a given application. In this work, a composite UV photosensitive resin was prepared and used as feedstock in a vat photopolymerization system. The resin was loaded with LiCoO 2 acting as electrochemically active material for the cathode of a lithium-ion battery, and was further improved with the addition of conductivity-enhancing carbonaceous additives. Challenges to additive manufacturing arise from the opacity and high viscosity of the composite nature of these electrochemically-active resins, which cause light refraction during selective UV curing. Subsequently, items were printed and subjected to a thermal post-processing step to obtain an adequate compromise between electrochemical performance and mechanical integrity. Both sintered and green state 3D printed cathodes were assembled into half-cell lithium-ion batteries using lithium metal as a reference and counter electrode. Electrochemical cycling of these batteries yielded satisfactory results approaching commercial LiCoO 2 cathodes’ performance, with the potential advantages of additive manufacturing – high surface area anode–cathode configurations for power performance as well as shape conformability.

25 ENERGY STORAGE↗
DOE OSTI2013

RELATIVISTIC CALCULATION OF TRANSITION PROBABILITIES FOR 557.7 nm AND 297.2 nm EMISSION LINES IN OXYGEN

The 557.7 nm green line and the 297.2 nm ultraviolet line in oxygen have been studied extensively due to their importance in astrophysics and atmospheric science. Despite the enormous effort devoted to these two prominent transition lines over 30 years, and in fact going back to 1934, the ratio of their transition probabilities remains a subject of major discrepancies amongst various theoretical calculations for many decades. Moreover, theoretical results are inconsistent with available laboratory results, as well as recent spacecraft measurements of Earth's airglow. This work presents new relativistic theoretical calculations of the transition probabilities of these two photoemission lines from neutral oxygen using the multi-configuration Dirac-Hartree-Fock method. Our calculations were performed in both length and velocity gauges in order to check for accuracy and consistency, with agreement to 8%. Whilst remaining a challenging computation, these results directly bear upon interpretations of plasma processes and ionization regimes in the universe.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1987

Displacements of the earth's surface due to atmospheric loading - Effects of gravity and baseline measurements

Atmospheric mass loads and deforms the earth's crust. By performing a convolution sum between daily, global barometric pressure data and mass loading Green's functions, the time dependent effects of atmospheric loading, including those associated with short-term synoptic storms, on surface point positioning measurements and surface gravity observations are estimated. The response for both an oceanless earth and an earth with an inverted barometer ocean is calculated. Load responses for near-coastal stations are significantly affected by the inclusion of an inverted barometer ocean. Peak-to-peak vertical displacements are frequently 15-20 mm with accompanying gravity perturbations of 3-6 micro Gal. Baseline changes can be as large as 20 mm or more. The perturbations are largest at higher latitudes and during winter months. These amplitudes are consistent with the results of Rabbel and Zschau (1985), who modeled synoptic pressure disturbances as Gaussian functions of radius around a central point. Deformation can be adequately computed using real pressure data from points within about 1000 km of the station. Knowledge of local pressure, alone, is not sufficient. Rabbel and Zschau's hypothesized corrections for these displacements, which use local pressure and the regionally averaged pressure, prove accurate at points well inland but are, in general, inadequate within a few hundred kilometers of the coast.

Van Dam, T. M.↗
DOE OSTI2024

ReactionMechanismSimulator.jl: A modern approach to chemical kinetic mechanism simulation and analysis

Abstract We present ReactionMechanismSimulator.jl (RMS), a modern differentiable software for the simulation and analysis of chemical kinetic mechanisms, including multiphase systems. RMS has already been applied to problems in combustion, pyrolysis, polymers, pharmaceuticals, catalysis, and electrocatalysis. RMS is written in Julia, making it easy to develop and allowing it to take advantage of Julia's extensive numerical computing ecosystem. In addition to its extensive library of optimized analytic Jacobians, RMS can generate and use Jacobians computed using automatic differentiation and symbolically generated analytic Jacobians. RMS is demonstrated to be faster than Cantera and Chemkin in several benchmarks. RMS also implements an extensive set of features for analyzing chemical mechanisms, including a library of easy‐to‐call plotting functions, molecular structure resolved flux diagram generation, crash analysis, traditional sensitivity analysis, transitory sensitivity analysis, and an automatic mechanism analysis toolkit. RMS implements efficient adjoint and parallel forward sensitivity analyses. We also demonstrate the ease of adding new features to RMS.

Johnson, Matthew S.↗
DOE OSTI2015

Multiresolution quantum chemistry in multiwavelet bases: excited states from time-dependent Hartree–Fock and density functional theory via linear response

Using the fully numerical method for time-dependent Hartree–Fock and density functional theory (TD-HF/DFT) with the Tamm–Dancoff (TD) approximation we use a multiresolution analysis (MRA) approach to present our findings. From a reformulation with effective use of the density matrix operator, we obtain a general form of the HF/DFT linear response equation in the first quantization formalism. It can be readily rewritten as an integral equation with the bound-state Helmholtz (BSH) kernel for the Green's function. The MRA implementation of the resultant equation permits excited state calculations without virtual orbitals. Moreover, the integral equation is efficiently and adaptively solved using a numerical multiresolution solver with multiwavelet bases. Our implementation of the TD-HF/DFT methods is applied for calculating the excitation energies of H 2 , Be, N 2 , H 2 O, and C 2 H 4 molecules. The numerical errors of the calculated excitation energies converge in proportion to the residuals of the equation in the molecular orbitals and response functions. The energies of the excited states at a variety of length scales ranging from short-range valence excitations to long-range Rydberg-type ones are consistently accurate. It is shown that the multiresolution calculations yield the correct exponential asymptotic tails for the response functions, whereas those computed with Gaussian basis functions are too diffuse or decay too rapidly. Finally, we introduce a simple asymptotic correction to the local spin-density approximation (LSDA) so that in the TDDFT calculations, the excited states are correctly bound.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

On the accuracy of the 'decoupled l-dominant' approximation for atom-molecule scattering

Cross sections for rotational excitation and spectral pressure broadening of HD, HCl, CO, and HCN due to collisions with low energy He atoms have been computed within the 'decoupled l-dominant' (DLD) approximation and are compared with accurate close coupling results and also with two similar approximations, the effective potential of Rabitz and the coupled states of McGuire and Kouri. DLD predictions of state-to-state cross sections are rather good, being only slightly less accurate than coupled states results. DLD is far superior to either the coupled states or effective potential methods for pressure broadening calculations, although it may not be uniformly of the quantitative accuracy desirable for obtaining intermolecular potentials from experimental data.

Green, S.↗
NASA NTRS1986

The fault-tolerant multiprocessor computer

The development and evaluation of fault-tolerant computer architectures and software-implemented fault tolerance (SIFT) for use in advanced NASA vehicles and potentially in flight-control systems are described in a collection of previously published reports prepared for NASA. Topics addressed include the principles of fault-tolerant multiprocessor (FTMP) operation; processor and slave regional designs; FTMP executive, facilities, acceptance-test/diagnostic, applications, and support software; FTM reliability and availability models; SIFT hardware design; and SIFT validation and verification.

Smith, T. B., III↗
NASA NTRS2001

Measured and Computed Hypersonic Aerodynamic/Aeroheating Characteristics for an Elliptically Blunted Flared Cylinder

Computational and experimental hypersonic aerodynamic forces and moments and aeroheating levels for Kistler Aerospace Corporation's baseline orbiter vehicle at incidence are presented. Experimental data were measured in ground-based facilities at the Langley Research Center and predictions were performed using the Langley Aerothermodynamic Upwind Relaxation Algorithm code. The test parameters were incidence (-4 to 24 degrees), freestream Mach number (6 to 10),freestream ratio o specific heats (1.2 to 1.4), and freestream Reynolds number (0.5 to 8.0 million per foot). The effects of these parameters on aerodynamic characteristics, as well as the effects of Reynolds number on measured heating levels are discussed. Good agreement between computational and experimental aerodynamic and aeroheating values were observed over the wide range of test parameters examined. Reynolds number and ratio of specific heats were observed to significantly alter the trim L/D value. At Mach 6, laminar flow was observed along the entire windward centerline tip to the flare for all angles and Reynolds numbers tested. Flow over the flare transitioned from laminar to transitional/turbulent between 4 and 8 million per foot at 8 and 12 degrees angle of attack, and near 4 million per foot at 16 degrees angle of attack.

Greene, Francis A.↗
NASA NTRS2002

Slat Cove Noise Modeling: A Posteriori Analysis of Unsteady RANS Simulations

A companion paper by Khorrami et al demonstrates the feasibility of simulating the (nominally) self-sustained, large-scale unsteadiness within the leading-edge slat-cove region of multi-element airfoils using unsteady Reynolds-Averaged Navier-Stokes (URANS) equations, provided that the turbulence production term in the underlying two-equation turbulence model is switched off within the cove region. In conjunction with a FfowesWilliams-Hawkings solver, the URANS computations were shown to capture the dominant portion of the acoustic spectrum attributed to slat noise, as well as reproducing the increased intensity of slat cove motions (and, correspondingly, far-field noise as well) at the lower angles of attack. This paper examines that simulation database, augmented by additional simulations, with the objective of transitioning this apparent success to aeroacoustic predictions in an engineering context. As a first step towards this goal, the simulated flow and acoustic fields are compared with experiment and simplified analytical model. Rather intense near-field fluctuations in the simulated flow are found to be associated with unsteady separation along the slat bottom surface, relatively close to the slat cusp. Accuracy of the laminar-cove simulations in this near-wall region is raised to be an open issue. The adjoint Green's function approach is also explored in an attempt to identify the most efficient noise source locations.

Choudhari, Meelan↗