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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 361 records · Page 20
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NASA NTRS2000

2D Quantum Simulation of MOSFET Using the Non Equilibrium Green's Function Method

The objectives this viewgraph presentation summarizes include: (1) the development of a quantum mechanical simulator for ultra short channel MOSFET simulation, including theory, physical approximations, and computer code; (2) explore physics that is not accessible by semiclassical methods; (3) benchmarking of semiclassical and classical methods; and (4) study other two-dimensional devices and molecular structure, from discretized Hamiltonian to tight-binding Hamiltonian.

Svizhenko, Alexel↗
NASA NTRS2001

Quantum Mechanical Modeling of Ballistic MOSFETs

The objective of this project was to develop theory, approximations, and computer code to model quasi 1D structures such as nanotubes, DNA, and MOSFETs: (1) Nanotubes: Influence of defects on ballistic transport, electro-mechanical properties, and metal-nanotube coupling; (2) DNA: Model electron transfer (biochemistry) and transport experiments, and sequence dependence of conductance; and (3) MOSFETs: 2D doping profiles, polysilicon depletion, source to drain and gate tunneling, understand ballistic limit.

Svizhenko, Alexei↗
NASA NTRS2003

Microscopic Modeling of Intersubband Optical Processes in Type II Semiconductor Quantum Wells: Linear Absorption

Linear absorption spectra arising from intersubband transitions in semiconductor quantum well heterostructures are analyzed using quantum kinetic theory by treating correlations to the first order within Hartree-Fock approximation. The resulting intersubband semiconductor Bloch equations take into account extrinsic dephasing contributions, carrier-longitudinal optical phonon interaction and carrier-interface roughness interaction which is considered with Ando s theory. As input for resonance lineshape calculation, a spurious-states-free 8-band kp Hamiltonian is used, in conjunction with the envelop function approximation, to compute self-consistently the energy subband structure of electrons in type II InAs/AlSb single quantum well structures. We demonstrate the interplay of nonparabolicity and many-body effects in the mid-infrared frequency range for such heterostructures.

Li, Jian-Zhong↗
NASA NTRS2001

Portfolios in Stochastic Local Search: Efficiently Computing Most Probable Explanations in Bayesian Networks

Portfolio methods support the combination of different algorithms and heuristics, including stochastic local search (SLS) heuristics, and have been identified as a promising approach to solve computationally hard problems. While successful in experiments, theoretical foundations and analytical results for portfolio-based SLS heuristics are less developed. This article aims to improve the understanding of the role of portfolios of heuristics in SLS. We emphasize the problem of computing most probable explanations (MPEs) in Bayesian networks (BNs). Algorithmically, we discuss a portfolio-based SLS algorithm for MPE computation, Stochastic Greedy Search (SGS). SGS supports the integration of different initialization operators (or initialization heuristics) and different search operators (greedy and noisy heuristics), thereby enabling new analytical and experimental results. Analytically, we introduce a novel Markov chain model tailored to portfolio-based SLS algorithms including SGS, thereby enabling us to analytically form expected hitting time results that explain empirical run time results. For a specific BN, we show the benefit of using a homogenous initialization portfolio. To further illustrate the portfolio approach, we consider novel additive search heuristics for handling determinism in the form of zero entries in conditional probability tables in BNs. Our additive approach adds rather than multiplies probabilities when computing the utility of an explanation. We motivate the additive measure by studying the dramatic impact of zero entries in conditional probability tables on the number of zero-probability explanations, which again complicates the search process. We consider the relationship between MAXSAT and MPE, and show that additive utility (or gain) is a generalization, to the probabilistic setting, of MAXSAT utility (or gain) used in the celebrated GSAT and WalkSAT algorithms and their descendants. Utilizing our Markov chain framework, we show that expected hitting time is a rational function - i.e. a ratio of two polynomials - of the probability of applying an additive search operator. Experimentally, we report on synthetically generated BNs as well as BNs from applications, and compare SGSs performance to that of Hugin, which performs BN inference by compilation to and propagation in clique trees. On synthetic networks, SGS speeds up computation by approximately two orders of magnitude compared to Hugin. In application networks, our approach is highly competitive in Bayesian networks with a high degree of determinism. In addition to showing that stochastic local search can be competitive with clique tree clustering, our empirical results provide an improved understanding of the circumstances under which portfolio-based SLS outperforms clique tree clustering and vice versa.

Mengshoel, Ole J.↗
NASA NTRS2018

Synoptic Ozone, Cloud Reflectivity, and Erythemal Irradiance from Sunrise to Sunset for the Whole Earth as Viewed by the DSCOVR Spacecraft from the Earth-Sun Lagrange 1 Orbit

EPIC (Earth Polychromatic Imaging Camera) on board the DSCOVR (Deep Space Climate Observatory) spacecraft is the first earth science instrument located near the earth-sun gravitational plus centrifugal force balance point, Lagrange 1. EPIC measures earth-reflected radiances in 10 wavelength channels ranging from 317.5 to 779.5 nm. Of these channels, four are in the UV range 317.5, 325, 340, and 388 nm, which are used to retrieve O3, 388 nm scene reflectivity (LER: Lambert equivalent reflectivity), SO2, and aerosol properties. These new synoptic quantities are retrieved for the entire sunlit globe from sunrise to sunset multiple times per day as the earth rotates in EPIC's field of view. Retrieved ozone amounts agree with ground-based measurements and satellite data to within 3 %. The ozone amounts and LER are combined to derive the erythemal irradiance for the earth's entire sunlit surface at a nadir resolution of 1818 km2 using a computationally efficient approximation to a radiative transfer calculation of irradiance. The results show very high summertime values of the UV index (UVI) in the Andes and Himalayas (greater than 18), and high values of UVI near the Equator at equinox.

Cloud reflectivity↗
NASA NTRSDate not supplied

Variable Mixing Nozzle Design with Slotted Vortex Generators for Jet Noise Reduction

A new variable geometry turbofan nozzle concept is presented with the dual goals of airport noise reduction and high propulsive efficiency at cruise, while employing only a single moving part. The nozzle utilizes a number of curved vanes to function as vortex generators (VGs) during takeoff and initial climb. Streamwise vortices provide an increase in mixing between the jet and external stream, with a resulting decrease in high frequency noise generation and a noise source distribution which is more amenable to airframe-based shielding. Unlike conventional VGs, the vanes are positioned without transverse incidence, and a pressure difference across the surface of each vane is created via an adjacent slot. During high altitude flight, when nozzle efficiency concerns outweigh any preference for jet noise reduction, all slots may be closed through rotation of a slotted ring inside the nozzle. RANS-based numerical analysis is performed to calculate propulsive metrics, determine noise source characteristics and understand various design parameter sensitivities. A new formulation is developed to approximately correct computed noise intensities for any throttle adjustments required to maintain takeoff thrust, and a rough estimate of shielding effectiveness is proposed by means of integration over a spatially distributed noise source. A total of 19 different nozzle geometries are considered in the present study. Results indicate significant noise benefits at takeoff, including a 2 kHz fly-over noise reduction of roughly 2-3 dB, while allowing for less than 15% of the net thrust reduction at supersonic cruise calculated for a fixed-penetration chevron nozzle.

Jet Noise↗
NASA NTRS2023

Modeling the Chromosphere and Transition Region of Planet-hosting Star GJ 436

Ahead of upcoming space missions intending to conduct observations of low-mass stars in the ultraviolet (UV) spectral region it becomes imperative to simultaneously conduct atmospheric modeling from the UV to the visible (VIS) and near-infrared (NIR). Investigations on extended spectral regions will help to improve the overall understanding of the diversity of spectral lines arising from very different atmospheric temperature regions. Here we investigate atmosphere models with a chromosphere and transition region for the M2.5V star GJ 436, which hosts a close-in Hot Neptune. The atmosphere models are guided by observed spectral features from the UV to the VIS/NIR originating in the chromosphere and transition region of GJ 436. High-resolution observations from the Hubble Space Telescope and Calar Alto high-Resolution search for M dwarfs with Exo-earths with Near-infrared and optical Echelle Spectrographs (CARMENES) are used to obtain an appropriate model spectrum for the investigated M dwarf. We use a large set of atomic species considered in nonlocal thermodynamic equilibrium conditions within our PHOENIX model computations to approximate the physics within the low-density atmospheric regions. In order to obtain an overall match for the nonsimultaneous observations, it is necessary to apply a linear combination of two model spectra, where one of them better reproduces the UV lines while the other better represents the lines from the VIS/NIR range. This is needed to adequately handle different activity states across the observations.

stars↗
DOE OSTI2019

Monte Carlo Control Loops for Cosmic Shear Cosmology with DES Year 1

Weak lensing by large-scale structure is a powerful probe of cosmology and of the dark universe. This cosmic shear technique relies on the accurate measurement of the shapes and redshifts of background galaxies and requires precise control of systematic errors. The Monte Carlo Control Loops (MCCL) is a forward modelling method designed to tackle this problem. It relies on the Ultra Fast Image Generator (UFig) to produce simulated images tuned to match the target data statistically, followed by calibrations and tolerance loops. We present the first end-to-end application of this method, on the Dark Energy Survey (DES) Year 1 wide field imaging data. We simultaneously measure the shear power spectrum $C_{\ell}$ and the redshift distribution $n(z)$ of the background galaxy sample. The method includes maps of the systematic sources, Point Spread Function (PSF), an Approximate Bayesian Computation (ABC) inference of the simulation model parameters, a shear calibration scheme, and the fast estimation of the covariance matrix. We find a close statistical agreement between the simulations and the DES Y1 data using an array of diagnostics. In a non-tomographic setting, we derive a set of $C_\ell$ and $n(z)$ curves that encode the cosmic shear measurement, as well as the systematic uncertainty. Following a blinding scheme, we measure the combination of $\Omega_m$, $\sigma_8$, and intrinsic alignment amplitude $A_{\rm{IA}}$, defined as $S_8D_{\rm{IA}} = \sigma_8(\Omega_m/0.3)^{0.5}D_{\rm{IA}}$, where $D_{\rm{IA}}=1-0.11(A_{\rm{IA}}-1)$. We find $S_8D_{\rm{IA}}=0.895^{+0.054}_{-0.039}$, where systematics are at the level of roughly 60\% of the statistical errors. We discuss these results in the context of earlier cosmic shear analyses of the DES Y1 data. Our findings indicate that this method and its fast runtime offer good prospects for cosmic shear measurements with future wide-field surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

ATOMISTIC CHARACTERIZATION OF METAL-ORGANIC FRAMEWORKS FOR SUB-AMBIENT PRESSURE SWING ADSORPTION OF POST-COMBUSTION CO2 CAPTURE AND SEPARATION

Developing cost-effective and less energy-intensive carbon capture processes for dilute CO2 sources is of high interest. Adsorption-based CO2 capture such as pressure swing adsorption (PSA) is one promising approach to this challenge. PSA and other cyclic adsorption processes are materials-enabled separations that use porous adsorbents, including metal-organic frameworks (MOFs). This thesis examines post-combustion carbon capture in sub-ambient PSA, a potential route to an effective adsorption process, using MOF materials via molecular modeling. We first estimated the reproducibility of CO2 adsorption isotherm measurements in MOFs via literature meta-analysis. This chapter provides a comprehensive summary of the state of knowledge regarding CO2 adsorption in MOFs and its implications for molecular modeling of adsorption in MOFs. We then examined the upper bounds on CO2 swing capacity in sub-ambient PSA by Grand Canonical Monte Carlo (GCMC) simulation of an extensive collection of MOFs. A wide variety of MOFs was found to have swing capacity exceeding 10 mol/kg at sub-ambient temperatures provided that MOFs are appropriately selected based on their physical properties. We also assessed the capability of simple proxies for adsorbent performance and approximate models of cyclic adsorption to predict the outcomes of detailed process models of adsorption-based CO2 capture processes. To this end, we discuss the correlations between predictions from the simpler models and detailed process models. As a separate contribution, molecular modeling of chemical warfare agents (CWAs) adsorption in MOFs was analyzed. Molecular models of adsorption of CO2, CWAs or other molecules typically employ a rigid framework approximation for computational convenience. All real frameworks including MOFs, however, have intrinsic flexibility due to thermal vibrations. We examine the implications of this simple observation for quantitative predictions of the properties of adsorbed CWAs.

Park, Jongwoo↗
NASA NTRS2004

Improved Discrete Approximation of Laplacian of Gaussian

An improved method of computing a discrete approximation of the Laplacian of a Gaussian convolution of an image has been devised. The primary advantage of the method is that without substantially degrading the accuracy of the end result, it reduces the amount of information that must be processed and thus reduces the amount of circuitry needed to perform the Laplacian-of- Gaussian (LOG) operation. Some background information is necessary to place the method in context. The method is intended for application to the LOG part of a process of real-time digital filtering of digitized video data that represent brightnesses in pixels in a square array. The particular filtering process of interest is one that converts pixel brightnesses to binary form, thereby reducing the amount of information that must be performed in subsequent correlation processing (e.g., correlations between images in a stereoscopic pair for determining distances or correlations between successive frames of the same image for detecting motions). The Laplacian is often included in the filtering process because it emphasizes edges and textures, while the Gaussian is often included because it smooths out noise that might not be consistent between left and right images or between successive frames of the same image.

Shuler, Robert L., Jr.↗
DOE OSTI2023

An analytic approach to quasinormal modes for coupled linear systems

Quasinormal modes describe the ringdown of compact objects deformed by small perturbations. In generic theories of gravity that extend General Relativity, the linearized dynamics of these perturbations is described by a system of coupled linear differential equations of second order. We first show, under general assumptions, that such a system can be brought to a Schrödinger-like form. We then devise an analytic approximation scheme to compute the spectrum of quasinormal modes. We validate our approach using a toy model with a controllable mixing parameter ε and showing that the analytic approximation for the fundamental mode agrees with the numerical computation when the approximation is justified. The accuracy of the analytic approximation is at the (sub-) percent level for the real part and at the level of a few percent for the imaginary part, even when ε is of order one. Our approximation scheme can be seen as an extension of the approach of Schutz and Will [1] to the case of coupled systems of equations, although our approach is not phrased in terms of a WKB analysis, and offers a new viewpoint even in the case of a single equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Approximate Boltzmann distributions in quantum approximate optimization

Approaches to compute or estimate the output probability distributions from the quantum approximate optimization algorithm (QAOA) are needed to assess the likelihood it will obtain a quantum computational advantage. We analyze output from QAOA circuits solving 7200 random MaxCut instances, with $n$ = 14–23 qubits and depth parameter $p$ ≤ 12 and find that the average basis state probabilities follow approximate Boltzmann distributions: The average probabilities scale exponentially with their energy (cut value), with a peak at the optimal solution. Furthermore, we describe the rate of exponential scaling or effective temperature in terms of a series with a leading-order term $T$ ~ $C$ min /$n$ $\sqrt{p}$, with $C$ min the optimal solution energy. Using this scaling, we generate approximate output distributions with up to 38 qubits and find these give accurate accounts of important performance metrics in cases we can simulate exactly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1977

Implicit finite difference simulation of flow about arbitrary geometries with application to airfoils

Finite difference procedures are used to solve either the Euler equations or the 'thin layer' Navier-Stokes equations subject to arbitrary boundary conditions. An automatic grid generation program is employed, and because an implicit finite difference algorithm for the flow equations is used, time steps are not severely limited when grid points are finely distributed. Computational efficiency and compatibility to vectorized computer processors is maintained by use of approximate factorization techniques. Computed results for both inviscid and viscous flow about airfoils are described and compared to various known solutions.

Steger, J. L.↗
NASA NTRS1972

Comparison of some approximations for isotropic turbulence.

Study of several related turbulence approximations with regard to dynamical properties and agreement of numerical predictions with laboratory and computer experiments. The approximations considered include the direct-interaction equations (Kraichnan, 1964), Herring's (1966) self-consistent-field theory, a generalization of Edwards' (1964) theory, the abridged Lagrangian-history, direct-interaction approximation (Kraichnan, 1966), the test-field model (Kraichnan, 1971), and an approximation, not previously described, in which one velocity field passively suffers convection by another. Most of the cited approximations are representable by stochastic model equations for the velocity amplitude. Explicit constructions are given for the stochastic models, in a form that can be approximated on a digital computer. These constructions are used to discuss the physical and mathematical differences between the model dynamics and actual Navier-Stokes dynamics.-

Herring, J. R.↗
NASA NTRS1994

Vibration suppression with approximate finite dimensional compensators for distributed systems: Computational methods and experimental results

Based on a distributed parameter model for vibrations, an approximate finite dimensional dynamic compensator is designed to suppress vibrations (multiple modes with a broad band of frequencies) of a circular plate with Kelvin-Voigt damping and clamped boundary conditions. The control is realized via piezoceramic patches bonded to the plate and is calculated from information available from several pointwise observed state variables. Examples from computational studies as well as use in laboratory experiments are presented to demonstrate the effectiveness of this design.

Banks, H. T.↗
DOE OSTI2023

Introducing the embedded random phase approximation: H 2 dissociative adsorption on Cu(111) as an exemplar

The random phase approximation (RPA) as a means of treating electron correlation recently has been shown to outperform standard density functional theory (DFT) approximations in a variety of cases. However, the computational cost of the RPA is substantially more than DFT, especially when aiming to study extended surfaces. Properly accounting for sufficient surface ensemble size, Brillouin zone sampling, and vacuum separation of periodic images in standard periodic-planewave-based DFT code raises the cost to achieve converged results. Here, we show that sub-system embedding schemes enable use of the RPA for modeling heterogeneous reactions at reduced computational cost. Further, we explore two different embedded RPA (emb-RPA) approaches, periodic emb-RPA and cluster emb-RPA. We use the (experimentally and theoretically) well-studied H 2 dissociative adsorption on Cu(111) as our exemplar, and first perform full periodic RPA calculations as a benchmark. The full RPA results match well the semi-empirical barrier fit to experimental observables and others derived from high-level computations, e.g., from recent embedded n-electron valence second order perturbation theory [Zhao et al., J. Chem. Theory Comput. 16(11), 7078–7088 (2020)] and quantum Monte Carlo [Doblhoff-Dier et al., J. Chem. Theory Comput. 13(7), 3208–3219 (2017)] simulations. Among the two emb-RPA approaches tested, the cluster emb-RPA accurately reproduces the energy profile (maximum error of 50 meV along the reaction pathway) while reducing the computational cost by approximately two orders of magnitude. We therefore expect that the embedded cluster approach will enable wider RPA implementation in heterogeneous catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Embedded random phase approximation for magnetic systems: H 2 dissociative adsorption on Fe(110)

The random phase approximation (RPA), a method for treating electron correlation, has been shown to be superior to standard density functional theory (DFT) approximations in numerous cases. However, the RPA’s computational cost is substantially higher than that of DFT, particularly restricting its application to extended surfaces. The recently introduced embedded RPA (emb-RPA) approach [Wei et al., J. Chem. Phys. 159(19), 194108 (2023)] reduces this computational cost by approximately two orders of magnitude. While previous applications of emb-RPA focused on non-spin-polarized systems, here we extend the approach to ferromagnetic ones. Unlike other embedded correlated wavefunction methods, such as embedded complete active space self-consistent field theory, emb-RPA is advantageous for spin-polarized systems because the RPA is compatible with unrestricted DFT solutions, which are eigenfunctions of the spin angular momentum operator S z but not the total spin-squared operator S 2 . By applying emb-RPA with specific magnetization constraints, we achieved a speedup of two to three orders of magnitude (one order when accounting for the one-time embedding potential optimization cost) with only small errors (∼50 meV) compared to full periodic RPA. Moreover, emb-RPA significantly reduces the over-binding errors of DFT approximations. In conclusion, we anticipate that the acceleration enabled by the spin-polarized emb-RPA approach will broaden the applicability of RPA to magnetic materials.

Density functional theory↗
NASA NTRS1977

Computational tests of angular momentum decoupling approximations for pressure broadening cross sections

The utility of several approximate scattering methods for predicting collision induced spectral pressure broadening has been tested by comparison with accurate close coupling results. In particular, broadening of the pure rotational spectra of HD, HCl, CO, and HCN - all perturbed by low energy collisions with He atoms - has been computed using the effective potential formalism of Rabitz, the decoupled l-dominant approximation of DePristo and Alexander, and the j(2)-conserving coupled states method of McGuire and Kouri. For this last method, pressure broadening cross sections have been obtained with the new, correct expression recently derived by Goldflam and Kouri as well as with an earlier formalism based on an incorrect labeling of the scattering matrices. These methods were found to be generally diasppointing for predicting pressure broadening with the exception of the new, correctly formulated j(2)-conserving coupled states method which was found to agree quantitatively (better than 5%) with close coupling values for all cases studied.

Green, S.↗