Search NASA⌕ Search

SEARCH · Search NASA

Results for “O(N) model”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Effects of Convection Electric Fields on Modeled Plasmaspheric Densities and ccc Temperatures

This paper examines the effects of convection electric fields on plasmaspheric H+, O+, He+, and N+ densities and electron and ion temperatures. These effects are studied with the aid of the Field Line Interhemispheric Plasma (FLIP) model, which has recently been extended to include the effects of ExB drifts. The FLIP model solves the continuity and momentum equations for the major ion species as well as the energy equations for ions and electrons along entire drifting flux tubes from 100 km altitude in the northern hemisphere to 100 km altitude in the southern hemisphere. Electron heating in the ionosphere and plasmasphere is provided by the solution of two-stream equations for photoelectrons. The dawn-dusk electric field imposed by the solar wind causes changes in plasmaspheric density and temperature as the plasma drifts onto flux tubes having different volumes. In an idealized convection model, outward drifts in the afternoon cause decreases in the plasmasphere density and temperature while inward drifts in the evening cause increases in plasmasphere density and temperature. In this paper we examine the effects of convection electric fields on the rate of refilling of flux tubes and investigate the hypothesis that convection electric fields are responsible for the unusually high evening electron temperatures and the post-midnight density maxima often observed in the winter ionosphere above Millstone Hill.

Comfort, Richard H.↗
DOE OSTI2021

The effect of hydrogen-bonding on flavin’s infrared absorption spectrum

Cluster and continuum solvation computational models are employed to model the effect of hydrogen bonding interactions on the vibrational modes of lumiflavin. Calculated spectra were compared to experimental Fourier-transform infrared (FTIR) spectra in the diagnostic 1450–1800 cm –1 range, where intense V C=C , V C=N , V C 2 =O , and V C 4 =O stretching modes of flavin’s isoalloxazine ring are found. Local mode analysis is used to describe the strength of hydrogen-bonding in cluster models. The computations indicate that V C=C and V C=N mode frequencies are relatively insensitive to intermolecular interactions while the V C 2 =O and V C 4 =O modes are sensitive to direct (and also indirect for V C 2 =O ) hydrogen-bonding interactions. Although flavin is neutral, basis sets without the diffuse functions provide incorrect relative frequencies and intensities. The 6-31+G* basis set is found to be adequate for this system, and there is limited benefit to considering larger basis sets. Calculated vibrational mode frequencies agree with experimentally determined frequencies in solution when cluster models with multiple water molecules are used. Accurate simulation of relative FTIR band intensities, on the other hand, requires a continuum (or possibly quantum mechanical/molecular mechanical) model that accounts for long-range electrostatic effects. Lastly, an experimental peak at ca. 1624 cm –1 that is typically assigned to the V C 2 =O vibrational stretching mode has a complicated shape that suggests multiple underlying contributions. Our calculations show that this band has contributions from both the C 6 –C 7 and C 2 = O stretching vibrations.

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

Tractable minor-free generalization of planar zero-field Ising models

In this work, we present a new family of zero-field Ising models over N binary variables/spins obtained by consecutive 'gluing' of planar and O(1)-sized components and subsets of at most three vertices into a tree. The polynomial time algorithm of the dynamic programming type for solving exact inference (computing partition function) and exact sampling (generating i.i.d. samples) consists of sequential application of an efficient (for planar) or brute-force (for O(1)-sized) inference and sampling to the components as a black box. To illustrate the utility of the new family of tractable graphical models, we first build a polynomial algorithm for inference and sampling of zero-field Ising models over K 33 -minor-free topologies and over K 5 -minor-free topologies—both of which are extensions of the planar zero-field Ising models—which are neither genus- nor treewidth-bounded. Second, we empirically demonstrate an improvement in the approximation quality of the NP-hard problem of inference over the square-grid Ising model in a node-dependent nonzero 'magnetic' field.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Microhydration of the metastable N -Protomer of 4-Aminobenzoic acid by condensation at 80 K: H/D exchange without conversion to the more stable O- protomer

4-Aminobenzoic acid (4ABA) is a model scaffold for studying solvent-mediated proton transfer. Although protonation at the carboxylic group (O-protomer) is energetically favored in the gas phase, the N-protomer, where the proton remains on the amino group, can be kinetically trapped by electrospray ionization of 4ABA in an aprotic solvent such as acetonitrile. Here we report the formation of the hydrated deuterium isotopologues of the N-protomers, RND 3 + ·(H 2 O) n=1-3 , (R=C 6 H 4 COOD), which are generated by condensing water molecules onto the bare N-protomers in a liquid nitrogen cooled, radiofrequency octopole ion trap at 80 K. The product clusters are then transferred to a 20 K cryogenic ion trap where they are tagged with weakly bound D 2 molecules. The structures of these clusters are determined by analysis of their vibrational patterns obtained by resonant IR photodissociation. The resulting patterns confirm that the metastable N-protomer configuration remains intact even when warmed by sequential condensation of water molecules. Attachment of H 2 O molecules onto the RND 3 + head group also affords the opportunity to explore the possibility of H/D exchange between the acid scaffold and the proximal water network. The spectroscopic results establish that although the RND 3 + ·(H 2 O) n=1,2 clusters are formed without H/D exchange, the n = 3 cluster exhibits about 10% H/D exchange as evidenced by the appearance of the telltale HOD bands. Furthermore, the site of exchange on the acid is determined to be the acidic OH by the emergence of the OH stretching fundamental in the -COOH motif.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

The Far-Ultraviolet Spectra of Two Hot PG1159 Stars

PG 1159 stars are hot, hydrogen-deficient (pre-) white dwarfs with atmospheres mainly composed of helium, carbon, and oxygen. The unusual surface chemistry is the result of a late helium-shell flash. Observed element abundances enable us to test stellar evolution models quantitatively with respect to their nucleosynthesis products formed near the helium-burning shell of the progenitor asymptotic giant branch stars. Because of the high effective temperatures (T(sub eff)), abundance determinations require ultraviolet spectroscopy and non-local thermodynamic equilibrium model atmosphere analyses. Up to now, we have presented results for the prototype of this spectral class and two cooler members (T(sub eff) in the range 85,000-140,000 K). Here we report on the results for two even hotter stars (PG 1520+525 and PG 1144+005, both with T(sub eff) = 150,000 K) which are the only two objects in this temperature-gravity region for which useful far-ultraviolet spectra are available, and revisit the prototype star. Previous results on the abundances of some species are confirmed, while results on others (Si, P, S) are revised. In particular, a solar abundance of sulphur is measured in contrast to earlier claims of a strong S deficiency that contradicted stellar evolution models. For the first time, we assess the abundances of Na, Al, andCl with newly constructed non-LTE model atoms. Besides the main constituents (He, C, O), we determine the abundances (or upper limits) of N, F, Ne, Na, Al, Si, P, S, Cl, Ar, and Fe. Generally, good agreement with stellar models is found.

Werner, K.↗
DOE OSTI2022

An indirect approach to optimize the reaction rates of thermal NO formation for diesel engines

With stringent emission regulations, it has become more important for modern diesel engine manufacturers to accurately predict engine-out nitrogen oxide (NO x ) emissions across a wide range of operating conditions. Thermal NO is the major source of engine-out NO x in modern diesel engines. For thermal NO formation, several earlier studies have recommended the forward and reverse reaction rate coefficients of the rate-limiting reaction (O + N 2 ⇌ NO + N). However, due to deficiencies in sub-models and inadequacies of reduced chemical mechanisms to represent diesel combustion, these recommended values more often than not need to be adjusted in reduced order combustion models to accurately predict engine-out NO x . Hence, in this work a systematic and computationally efficient approach has been proposed to streamline the process of determining the optimum reaction rate coefficients. Here, to develop the optimization approach, four different production diesel engines with different operating conditions in terms of speed, load, and exhaust-gas recirculation have been considered. Numerical simulations have been performed using a detailed zero-dimensional velocity-composition-frequency transported probability density function (0D-VCF-tPDF) model that uses hundreds of notional particles to capture in-cylinder stratification. Four different combinations of hydrocarbon and NO x chemical mechanisms were used to represent chemistry. It was found that for the rate-limiting reaction, the pre-exponent factors (A f1 , A r1 ) and activation energies (E A,f1 , E A,r1 ) of the forward and reverse reaction rates follow a linear band in A f1 - E A,f1 and A r1 - E A,r1 space where predicted engine-out NO x match the measured values closely. By encompassing such bands from different engines and considering constraints on activation energies, a reduced search domain of pre-exponent factors and activation energies was constructed that is expected to be applicable to any diesel engine. Eventually, computationally efficient three-line and one-line search approaches were proposed to determine the optimum values of the pre-exponent factors and activation energies that led to a minimum error between measured and predicted engine-out NO x . Finally, these three-line and one-line NO x optimization approaches were applied to a fifth production diesel engine for which the 0D-VCF-tPDF model showed a very good predictive performance in terms of predicting peak pressure, 50% burn rate, and engine-out NO x when compared to measured and 3D-CFD values.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2022

Electronic structure factors and the importance of adsorbate effects in chemisorption on surface alloys

The chemisorption energy is an integral aspect of surface chemistry, central to numerous fields such as catalysis, corrosion, and nanotechnology. Electronic-structure-based methods such as the Newns-Anderson model are therefore of great importance in guiding the engineering of material surfaces with optimal properties. However, existing methods are inadequate for interpreting complex, multi-metallic systems. Herein, we introduce a physics-based chemisorption model for alloyed transition metal surfaces employing primarily metal d-band properties that accounts for perturbations in both the substrate and adsorbate electronic states upon interaction. Importantly, we show that adsorbate-induced changes in the adsorption site interact with its chemical environment leading to a second-order response in chemisorption energy with the d-filling of the neighboring atoms. We demonstrate the robustness of the model on a wide range of transition metal alloys with O, N, CH, and Li adsorbates yielding a mean absolute error of 0.13 eV versus density functional theory reference chemisorption energies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Impact of burning on soil properties and respiration; Wood Buffalo National Park, Canada; June 2019

In this study, we used burn simulations on boreal forest soil under high and low moisture conditions to investigate the effect of burning on soil temperature, soil properties such as pH, total C and total C, and soil respiration. Location and site characteristic data of 19 sampling locations within Wood Buffalo National Park, Canada are included in "sampling-site-characteristics.csv". File "Temp-all-burns.csv" contains temperature data collected 2 to 9 cm below the soil surface during 2 min. heat treatment (i.e. burn simulation) and the following 5-24 hrs. Following the burn simulations, total respiration from burned and unburned soil was collected via KOH base traps for up to 6 months ("raw-conductivity-readings.csv"). The metadata file ("all-sample-metadata.csv") contains measurements of soil pH, total C, and total N of O horizon and underlying mineral soil as well as model fits for respiration data.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1989

Navier-Stokes analysis of cold scramjet-afterbody flows

The progress of two efforts in coding solutions of Navier-Stokes equations is summarized. The first effort concerns a 3-D space marching parabolized Navier-Stokes (PNS) code being modified to compute the supersonic mixing flow through an internal/external expansion nozzle with multicomponent gases. The 3-D PNS equations, coupled with a set of species continuity equations, are solved using an implicit finite difference scheme. The completed work is summarized and includes code modifications for four chemical species, computing the flow upstream of the upper cowl for a theoretical air mixture, developing an initial plane solution for the inner nozzle region, and computing the flow inside the nozzle for both a N2/O2 mixture and a Freon-12/Ar mixture, and plotting density-pressure contours for the inner nozzle region. The second effort concerns a full Navier-Stokes code. The species continuity equations account for the diffusion of multiple gases. This 3-D explicit afterbody code has the ability to use high order numerical integration schemes such as the 4th order MacCormack, and the Gottlieb-MacCormack schemes. Changes to the work are listed and include, but are not limited to: (1) internal/external flow capability; (2) new treatments of the cowl wall boundary conditions and relaxed computations around the cowl region and cowl tip; (3) the entering of the thermodynamic and transport properties of Freon-12, Ar, O, and N; (4) modification to the Baldwin-Lomax turbulence model to account for turbulent eddies generated by cowl walls inside and external to the nozzle; and (5) adopting a relaxation formula to account for the turbulence in the mixing shear layer.

Baysal, Oktay↗
NASA NTRS2006

Mass Loss From The Central Star of Ngc 7009

Observations of the hot central star (HD 200516) of the planetary nebula NGC 7009 were obtained with the Far Ultraviolet Spectroscopic Explorer (FUSE) satellite, providing spectra covering 905-1187 A with spectral resolution of 15 km/sec. One observation was made with the 30x30 arcsec aperture and includes the star plus the entire nebula. A second series of observations used the 1.25x20 arcsec slit, significantly reducing the nebular 'contamination' of the stellar spectrum. A strong FUV continuum, as expected for T(sub eff) = 82,000 K, dominates the spectrum. The most prominent spectral feature is a very strong P-Cygni profile of O VI 1032-1038. The wind terminal velocity is 2550 km/sec. The only other wind lines in the FUSE spectrum are S VI 944,933. These line, plus N V 1240 and O V 1371 from IUE spectra, were modeled with an SEI code. Models of the wind lines and stellar spectrum are presented that further refine the stellar parameters and mass loss rate.

Sonneborn, Block George↗
NASA NTRS2009

A Study of Ablation-Flowfield Coupling Relevant to the Orion Heatshield

The coupled interaction between an ablating surface and the surrounding aerothermal environment is studied. An equilibrium ablation model is coupled to the LAURA flowfield solver, which allows the char ablation rate (m-dot(sub c)) to be computed as part of the flowfield solution. The wall temperature (T(sub w)) and pyrolysis ablation rate (m-dot(sub g)) may be specified by the user, obtained from the steady-state ablation approximation, or computed from a a material response code. A 32 species thermochemical nonequilibrium flowfield model is applied, which permits the treatment of C, H, O, N, and Si containing species. Coupled ablation cases relevant to the Orion heatshield are studied. These consist of diffusion-limited oxidation cases with Avcoat as the ablation material. The m-dot(sub c) values predicted from the developed coupled ablation analysis were compared with those obtained from a typical uncoupled ablation analysis. The coupled results were found to be as much as 50% greater than the uncoupled values. This is shown to be a result of the cumulative effect of the two fundamental approximations inherent in the uncoupled analysis.

Johnston, Christopher O.↗
NASA NTRS1999

A Priori Subgrid Analysis of Temporal Mixing Layers with Evaporating Droplets

Subgrid analysis of a transitional temporal mixing layer with evaporating droplets has been performed using three sets of results from a Direct Numerical Simulation (DNS) database, with Reynolds numbers (based on initial vorticity thickness) as large as 600 and with droplet mass loadings as large as 0.5.

subgrid↗
DOE OSTI2026

Exact Fock-State Preparation with $n^{1/4}$ Circuit Depth

Efficient, deterministic, and high-fidelity preparation of large Fock states is essential for scaling bosonic quantum technologies and exploring quantum phenomena at large excitation energies. We introduce a deterministic one-parameter (D1p) protocol that maps Fock-state preparation in an infinite-dimensional Hilbert space onto two-dimensional amplitude amplification. Starting from a coherent state with $|α|\simeq\sqrt{n}$, the initial target-state population scales as $n^{-1/2}$, yielding an iteration count and circuit depth of $\mathcal{O}(n^{1/4})$. Phase matching guarantees unit fidelity in the ideal model; remarkably, preparing $|{10^6}\rangle$ requires only 39 iterations. The protocol uses only displacements and number-selective phase operations, requires no numerical optimization, and further extends to state transfer, general superpositions, finite-dimensional systems, and multipartite entangled states. In the large-amplitude regime, its multi-target form prepares $L$-legged cat states with an iteration count determined only by $L$; cats with up to ten legs require only two iterations, independent of the coherent-state amplitude. This framework provides a broadly applicable route to highly excited bosonic states on platforms supporting these elementary controls.

Roy, Tanay [Fermilab] (ORCID:000000019442862X)↗
DOE OSTI2025

The Reaction Rates of Amidogen and Ammonia with Nitrous Oxide: Implications for Combustion Mechanisms

Pulsed laser photolysis experiments with laser-induced fluorescence detection of NH 2 set an upper limit to the rate constant for reaction with N 2 O of k < 1 × 10 −15 cm 3 molecule −1 s −1 at 513 K. Computations were based on geometries and anharmonic frequency analysis (B2PLYP-D3/cc-pVTZ) followed by coupled cluster calculations extrapolated to the infinite basis set limit, with corrections for core−valence electron correlation, scalar relativistic effects, and correlation up to CCSDT(Q). Species that showed multireference character were quantified with MRCI(7,7)+Q/cc-pVTZ theory. Rate constants were obtained for the dominant product channel H 2 NN + NO, along with HN 3 + OH, H 2 NO + N 2 , NNH + HNO, ON(NH) 2 and HNNH + NO. The last channel is slow even at 2500 K, contrary to an early empirical estimate and confirming recent suggestions. Modeling of literature experiments on oxidation of NH 3 by N 2 O shows that all channels are too slow to make a significant impact on the loss of N 2 O in ammonia flames. Similarly, the direct NH 3 + N 2 O reaction is found to be negligibly slow.

Ammonia↗
NASA NTRS1993

Turbulent mixing layers in the interstellar medium of galaxies

It is proposed that turbulent mixing layers are common in the ISM of the Milky Way and selected external galaxies, with many layers per kiloparsec along typical lines of sight. All of the diffuse C I 1550-A background emission and a significant fraction of the diffuse H-alpha background at high latitude can be explained by mixing layers cooling at pressure of about 3000/cu cm K. These models also produce the correct ratio of semiforbidden C IV 15500 III 1663-A emission. Only 10 percent of the disk H-alpha is likely to arise from mixing layers. The observed Galactic absorption-line column densities of C IV, N V, Si IV, and O VI are roughly consistent with mixing-layer models with an intermediate temperature of about 10 exp 5.3 K and depleted abundances.

Slavin, Jonathan D.↗
NASA NTRS1983

Global empirical model of the Venus thermosphere

Direct measurements of neutral CO2, O, CO, N2, He, and N densities from the Pioneer Venus Orbiter Neutral Mass Spectrometer are described in terms of a spherical harmonic representation (latitude and local time coordinates) of exospheric temperature and number densities at 150 km, using modified Bates temperature profiles. The exospheric temperatures are determined from the altitude variations of atomic oxygen. A global average temperature of 228 K is derived with a first harmonic variation of 5%. The altitude profiles are extended downward to 100 km by using empirical formulas to provide a transition through the turbopause region (simulating the effect of eddy diffusion and vertical flows) and matching entry probe density data. The model reflects the observed variations of temperature and density with the 10.7 cm radio flux index. For a given change in flux at the planet, the exospheric temperature on Venus changes by only 10% of the change seen in the terrestrial thermosphere.

Hedin, A. E.↗
DOE OSTI2020

A statistical model for the product energy distribution in reactions leading to prompt dissociation

Direct dynamics calculations have been performed for three reactions: C 3 H 8 + H → i-C 3 H 7 + H 2 , C 3 H 8 + H → n-C 3 H 7 + H 2 , and C 2 H 3 + O 2 → HCO + CH 2 O. The fraction of the population for the radical products that promptly dissociates is computed. Here the results for C 3 H 8 + H are qualitatively similar to previous results for C 3 H 8 + OH, but the new results exhibit a slightly higher branching fraction for prompt dissociation products, owing to the fact that a greater fraction of the internal energy in the transition state ends up in the radical. For C 2 H 3 + O 2 → HCO + CH 2 O, the fraction of HCO that promptly dissociates is in excess of 99%. Consequently, the main product for C 2 H 3 + O 2 at lower temperatures should be written as H + CO + CH 2 O and not HCO + CH 2 O. These results are then compared with four previous systems: CH 2 O + H → HCO + H 2 , CH 2 O + OH → HCO + H 2 O, C 3 H 8 + OH → i-C 3 H 7 + H 2 O, and C 3 H 8 + OH → n-C 3 H 7 + H 2 O. Based upon these seven system, several statistical models are presented. The goal of these statistical models is to predict the fraction of the transition state energy that ends up in the rovibrationally excited radical. On average, these statistical models provide an excellent prediction of product energy distribution. Consequently, these models can be used instead of costly trajectory simulations for predicting prompt radical dissociation for larger species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Single point modeling of rotating turbulent flows

A model for the effects of rotation on turbulence is proposed and tested. These effects which influence mainly the rate of turbulence decay are modeled in a modified turbulent energy dissipation rate equation that has explicit dependence on the mean rotation rate. An appropriate definition of the rotation rate derived from critical point theory and based on the invariants of the deformation tensor is proposed. The modeled dissipation rate equation is numerically well behaved and can be used in conjunction with any level of turbulence closure. The model is applied to the two-equation kappa-epsilon turbulence model and is used to compute separated flows in a backward-facing step and an axisymmetric swirling coaxial jets into a sudden expansion. In general, the rotation modified dissipation rate model shows some improvements over the standard kappa-epsilon model.

Hadid, A. H.↗